5-th V.A. Fock School 
on Quantum and Computational Chemistry

July, 3 - 10, 2006 
Pine Grove resort 
Tatarstan, Volga Region
RUSSIA

INTAS Summer School Report
Call Autumn 2005 

Summer School Name	10-th V.A. Fock School on Quantum and Computational Chemistry	
INTAS reference no.	05-118-5365
	
Event Start Date	July, 3, 2006	Event End Date	July, 10, 2006	
Event Location	Pine Grove resort, Tatarstan, Volga Region	Country Code	RU	

1.	Description of the summer school (max. 2 pages)

	The V.A. Fock School on Quantum and Computational Chemistry exists since the year 1998. The scope of the School covers the range of fundamental and applied topics of broadly understood quantum and computational chemistry. The yearly attendance is about 80 - 100 participants mainly from the NIS. The purpose of the grant is to extend the participance of the teachers from the INTAS member countries in order to strengthen the application dimension of the School and to provide them means for preselecting prospective candidates for the Postgradue and Postdoctoral Student positions in their respective research groups.
The School is conceived as one targeted to the 2-nd year MSc and all PhD Students in the area of Quantum and Computational Chemistry and close scientific fields (molecular physics, molecular spectroscopy, solid state physics, material science, biochemistry etc.) The scope of the School covers the range of fundamental and applied topics of broadly understood quantum and computational chemistry. Within this scope a particular attention is paid to clarifying the relations between the theoretical calculations on one hand and the experimental features which can be interpreted with use of those or other theoretical techniques and even more to the practical applicability of the presented techniques on the other hand. The problem of the Russian scientific school and educational system in general is, however, a strong inclination towards refined theoretical reasoning on account of practical applications. The purpose of the Session of the School of the year 2006 and eventually of the further Sessions is to bring the Russian students in a contact with Western teachers who could disclose for them the prospects of applications of the theory the former are in a good command with and improve the awareness of the NIS young scientists about the possibilities of continuing their studies in Europe. The School also will help the group leaders from the European Institutions serving as teachers in spotting and preselecting perspective candidates for the postgraduate and postdoctoral openings in their groups.

The information about the School is widely broadcated through the professional information networks. The database of the Fock School Information System based on the Internet technologies contains more that 500 names and e-mail addresses of potential participants who were all informed about the School and its procedures. Also the participants of the European Computational Chemists List (another database with something like 300 names and e-mail addresses) were notified about the School itself and its procedures. Also an announcement has beem made through the ECTN newsletter.  The information on the granting possibilities and on the travel support were
included in the announcements made through the School Information System and were placed on the Web site of the Fock School http://www.qcc.ru/~fock.

The selection of the NIS participants for receiving the support through the INTAS grant will be the responsibility of the International Advisory Board. Each tentative participant after on line registering as such in the School Information System submits an abstract and checks in the submission form a box requesting the INTAS support. Next the curriculum vitae form and the publications’ list form are to be filled out and submitted by the applicant to the system. The Referees appointed by the International Advisory Board get an passworded access to this information. They were asked to give their estimate of the scientific merit of the abstract submitted. The procedure was as follows: each application receives 5 points at the moment of submission. After that the members of the Advisory Board can vote each once on each applicant by adding or withdrawing one point from the application. This procedure allowed then to range the applications which all received from 2 to 12 points. It turned out that with this procedure it was possible to fill all the available places (28) by setting the cutoff number of points at 7. It allowed the Organizers to avoid poorly formalizable selection on the basis of the recommendation letters. Nevertheless, the tentative grant receivers were approached by the Organizers with a request that a recommendation letter in their favor is presented. 

 The session of the year 2006 was held in the Pine Grove resort, Tatarstan, Volga region. It gathered 36 participants of which 8 were teachers (1 from the INTAS states and 7 from NIS/the Russia) and 28 were students (26 NIS INTAS funded students, 1 European students, and one NIS self funded student). The following lecture courses have been delivered: 
Igor V. ABARENKOV	Self Consistent Field Methods			
Renat R. NAZMUTDINOV	Introduction in the quantum chemistry of interfacial charge transfer 	
Michael PROBST	Molecular Dynamics of Electrolyte Solutions	
Georgii M. ZHIDOMIROV	Selected Chapters of DFT methods	
Andrei L. TCHOUGREFF	Deductive Molecular Mechanics	
Roza M. AMINOVA	Calculations of NMR parameters	
Alexander G. Shamov	Potential Energy Surfaces Pecularities of the Molecules in the exited states	
Alexander V. LARIN	Current  problems of modelling of porous  materials	
 
Two problem sets (general mathematics and quantum mechanics) were distributed among the participants and the students’ performance while solving these problems have been evaluated by the teachers. 

During the school free time some sport activities were organised as well as local hiking. During the day of July 10 a boot travel excursion over Volga river has been organized to the city of Sviyazhsk on the river island with visiting The Holy Virgin monastery. 

All the lectures had been video-recorded during the sessions of the School. Upon receiving the consent of the teachers these materials will be placed at the web site of the School for the general access. 

2.	Participation in the summer school

Origin	Number of participants	Number of young scientists (35 years or less)			
European	1	1	
NIS	26	26	
Others	-	-	

3.	Feedback for INTAS

	No special problems were encountered related to the INTAS grant. The expenses were finalized as follows: the final lodging costs were EURO 162 per student including three meals every day of which the INTAS was charged 128 EURO. The rest of the students lodging and alimentation costs as well lodging, meals for the teachers as well as tuition was supplemented through the contract with the Russian Federal Agency for Science and Innovation distributed to the partner organism in the frame of this project to the Karpov Institute. This was supplemented by the organization fee of EURO 125,50 per student. The estimated travel costs were higher than the actual ones. The latter turned out to be on the level of EURO 55 per student due to significant participation of the students from Kazan for whom the travel costs were quite low. 
There were 28 applications received of which 27 has been approved. All the applications from the NIS other than Russia were approved (one from The Ukraine). Also the applications of students coming from the Urals region and Siberia were approved. There was quite a significant participance from Kazan (Republic of Tatarstan). The number of female students reached 11, which is somewhat larger than 30 % of the total number of the students. 
	It must be noticed that a certain problem appeared during the finalizing the School. According to the bookkeeping regulations accepted in Russia only the originals of the tickets can be presented to the payroll offices as legal payment documents. On the other hand it must be mentioned that the procedures established by the grant holding organization reimbursement of the travel expenses were extremely difficult to fulfill, so that considerable number of School participants could not do that. This caused a significant delay in the preparing the final report. 

	Due to delays caused by extreme slowness of the Russian budget funded bodies (including the Organizing Institution itself) some payments had to be performed in a extreme hurry, which incurred certain increase of the prices. This caused the necessity of respective increase of the participation fee from the previewed amount of EURO 100 per student to EURO 125,50 per student. On the other hand, receiving the co-funding on the part of the Russian Federal Agency for Science and Innovation allowed significantly reduce the costs charged to the INTAS so that the total amount of spending of the INTAS funds amounts to EURO 10000 as compared to the contracted amount of EURO 15000. Correspondingly the administration overhead is reduced from originally contracted amount of EURO 1500 to EURO 1000. 

INTAS Summer School grant - CONSOLIDATED COST STATEMENT

 1.	YS individual costs as reimbursed by the Grant holder to the YS

Name/Origin YS	Travel costs 	Other costs (100 €)	Daily allowance 
(exceptional) 	Subtotal €			
Alexey N Masliy /Kazan	0			0	
Elena E Zvereva /Kazan	0			0	
TATYANA A KLIMENKO /Kharkov	143.31			143.31	
Cong . Trinh /St.Petersburg	0			0	
Ayrat R Khamatgalimov /Kazan	0			0	
Marina P Mokhnatkina /Kazan	0			0	
Dmitry I Lyakh /Kharkov	0			0	
Ekaterina A Berezovskaya /St.Petersburg	191.36			191.36	
Liudmila I Savostina /Kazan	0			0	
Igor V Sukhno /Krasnodar	330.58			330.58	
Julia O Subbotina /Ekaterinburg	89.78			89.78	
Andrey B Sharapov /Saint-Petersburg	0			0	
Bart Verberck /Antwerp	112.08			112.08	
Inna A Kovaleva /Krasnodar	330.58			330.58	
Anna Y Golovacheva /Moscow	46.48			46.48	
Ilnara F Gataulina /Kazan	0			0	
Irina V Fedorova /Ivanovo	0			0	
Andrey U Yachmenev /Ivanovo	0			0	
Elena N Eliseeva /Saint-Petersburg	0			0	
Anton E Nikolaev /Kazan	0			0	
Anastasya N Drozdova /Moscow	72.95			72.95	
Vladimir V Meshkov /Moscow	72.95			72.95	
Ilia S Varlamov /Ivanovo	0			0	
Yurii V Suleimanov /Moscow	99.80			99.80	
Dmitrii V Glukhov /Kazan	0			0	
Andrei A Mukhanov /Ivanovo	0			0	
Denis E Zavelev /Moscow	0			0	
Timur I Madzhidov /Kazan	0			0	
				Total 1
1489.87	

 2.	Allowable costs for the summer school attendance of YS charged by the Grant holder to INTAS

Allowable Costs 	Amount	Overall Calculation in €			
Inscription fee		127.50	3450	
Overhead costs			1000	
Travel costs directly paid by the Grant holder 				
Alimentation of the YS (3 meals per day)		64	1720	
Lodging for the YS for the duration of the School		64	1720	
Premises	1620		1620	
			Total 2
8510	

TOTAL 

			Total 1+ 2
10000			

4.Annexes

	For each of the supported NIS participants are attached: 
 •	Approved summer school application of the Young NIS scientist as submitted to the Grant holder;
 •	Individual Declaration of Participation;
 •	Copy of passport (only pages with name and birth date and Visa).

These items are attached in the order of applications’ submissions. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Alexey Nikolaevitch Masliy.

Kazan State Technological University

Since 1998 (up to present) I works as an Assistant Professor of Department of Inorganic Chemistry at Kazan State Technological University. He performs practical and seminar teaching on the discipline "General and Inorganic Chemistry" with first-year students and practical course on Computational Quantum Chemistry with senior students. 
At present he is actively working in several scientific directions employing quantum-chemical methods for studying different chemical problems: 
 1.	electrochemical reactions with complex ions on metal/solution interfaces 
 2.	structures and reactivity of noble metal complexes 
 3.	dissociative electron transfer reactions and reactions of reductive dehalogenation of halogenated organic compounds (joint research with University of Washington, Seattle, USA and Technion-Israel Institute of Technology, Haifa, Israel) 
 4.	electron transfer processes in proteins (joint research with A.N. Frumkin Institute of Electrochemistry, RAS, Moscow and National Institute of Child Health and Human Development, Bethesda, USA) 
 5.	metallic cluster inclusion into organic cavitandes - cucurbit[n]urils (joint research with Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk and Physikalisches Institut) 
 6.	details of reactivity of some organic and inorganic species (joint projects with coworkers from our university) 
My scientific work deals only with quantum-chemical calculations, namely with application of quamtum-chemical methods on specific problems from various fields of science. Moreover, I give practical classes on quantum chemistry for senior students and ... Therefore, it is very important for me to be in course of the latest achievementsin the quantum-chemical field for increasing of my scientific level, as for as applying them in my scientific work 
The participation in the school will allow me to have a discussion with leading specialists in the quantum-chemical field and to exchange ideas and expirience and, finally, to make acquaintances with other specialists, working in this area. 

Curriculum vitae	
of	
Alexey Masliy 	
Personal data 	
Birthplace:	Kazan	
Birthdate:	03.05.1973	
Sex:	Male	
Citizenship:	Russian Federation	
Education and Degrees 	
MSc from	Kazan State University in 1995	
	Supervisor: Samitov R.K.	
	Title: Task solver for financial analysis 	
	Mark: exellent	
PhD from	Kazan State Technological University in 1999	
	Supervisor: Kuznetsov An.M., Shapnik M.S.	
	Title: Quantum-chemical investigation of electroreduction of Cu(I), Ag(I), Au(I) and Zn(II) complexes from cyano alkaline electrolytes 	
Experience 	
	Quantum-chemical calculations using various program packages: Mopac, HyperChem, Gamess, Gaussian, Jaguar, Priroda, and a number of quantum-chemical semiempirical, ab initio (HF and post HF level) and DFT methods. Modeling reactions in solutions using modern methods of modeling of polar solution based on polarized continuum model (PCM). Investigation of mechanisms of electrochemical reactions using modern quantum-mechanical theory of charge transfer in polar media.	
Research Interests 	
	electrochemical reactions with complex ions on metal/solution interfaces structures and reactivity of noble metal complexes dissociative electron transfer reactions and reactions of reductive dehalogenation of halogenated organic compounds (joint research with University of Washington, Seattle, USA and Technion-Israel Institute of Technology, Haifa, Israel) electron transfer processes in proteins (joint research with A.N. Frumkin Institute of Electrochemistry, RAS, Moscow and National Institute of Child Health and Human Development, Bethesda, USA) metallic cluster inclusion into organic cavitandes - cucurbit[n]urils (joint research with Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk) details of reactivity of some organic and inorganic species (joint projects with coworkers from our university)	
Research Advances 	
Number of Publications:	12	
	The most impotant results from theoretical point of view: Modeling of the hydratation of the cyano- and hydroxo-ions and their adsorption on the electrode surface from the water solutions using combine molecular-continuum model Investigation of the mechanism of electroreduction of d-metal complexes from water solution of electrolytes Theoretical calculation of rate constants of reactions of dissotiative electron transfer with participation of halogenated methanes, which was found in good agreement with experimantal results Modeling of large molecular systems such as: hem structure in protein, macrocyclic molecules of cucurbit[n]urils, etc. These studies were funded by a number of grants: 2001 grant RFBR MAC 02-03-06206 2002 grant of Russian Ministry of Education PD02-1.3-97 2004 grant of President of Russian Federation MK-1547.2004.3 take part of investigation with workgroup on RFBR and NIOKR RT grants	
Office Address 	
	Kazan State Tecnological University, K.Marx, 68, Kazan, 420015, Russia, (8432)725939, none, masliy@kstu.ru	

List of Publications
 1.	

, () 

[ ] . 
 2.	A.A. Lamberov, An.M. Kuznetsov, M.S. Shapnik, A.N. Masliy, S.V. Borisevich, R.G. Romanova, S.R. Egorova
Quantum-chemical investigation of the formation of Lewis acid centers of high-siliceous zeolites
Journal of Molecular Catalysis A: Chemical, 158 (2000) 481-486
AM1 quantum-chemical model calculations of the dealumination process in high-siliceous zeolites have confirmed the thermodynamical possibility of Lewis center formation mechanism previously suggested by other authors. The structure and local charge distribution for the Lewis centers of two arts produced ath this process were studied in detail. The calculated values of the NH3 and CO adsorption energies on these L-centers allowed for conclusion about their relative acidity.
[ ] . 
 3.	An. M. Kuznetsov, A. N. Maslii, and M. S. Shapnik
MolecularContinuum Model for Calculating Chemical Hydration Enthalpy of the Cyanide Ion
Russian Journal of Electrochemistry, 36 (2000) 1303-1308
Structures of hydrate complexes (H2O)xCN(H2O)y , where x + y = 15 are optimized by the density functional method in the B3LYP version. It is shown that the nearest hydration sphere of the cyanide ion com- prises four water molecules directly linked to the ion by hydrogen bonds. The chemical enthalpy of the hydration of the cyanide ion is calculated in the reactive-field continuum models (PCM and SCIPCM) and in other non- electrostatic interactions. The calculation takes into account the electrostatic interaction between the hydrate complex and the solvents dielectric surrounding. Calculation results are in good agreement with experiment.
[ ] . 
 4.	An. M. Kuznetsov, A. N. Maslii, and M. S. Shapnik
MolecularContinuum Model for the Cyanide Ion Adsorption from Aqueous Solutions on Copper Metals
Russian Journal of Electrochemistry, 36 (2000) 1309-1313
Quantum-chemical calculations of the cyanide ion adsorption from aqueous solutions on copper metals are performed for the first time in a combined molecularcontinuum model of polar solvent. The calcu- lations use the cluster model of the surface and are carried out by the density functional in the B3LYP version. The effect of the adsorption systems polar dielectric environment is considered in a self-consistent reactive field model, namely, the SCIPCM model. The dielectric cavity is built in SCIPCM self-consistently with the particles electron density distribution in solution. Calculations show that the CN adsorption energy decreases in the sequence Au > Cu > Ag. The calculated energy agrees best with the experimental data when the molec- ularcontinuum model is used, rather than the simpler molecular and continuum models.
[ ] . 
 5.	. N. Maslii, M. S. Shapnik, and A. M. Kuznetsov
Quantum-Chemical Study of the Composition and Structure of Zn(II) Cyano Hydroxo Complexes
Russian Journal of Inorganic Chemistry, 46 (2001) 247-255
The composition and structure of Zn(II) cyano-, hydroxo-, and mixed cyano hydroxo complexes with water molecules in the first coordination sphere are studied using B3LYP density functional calculations. Optimized structures of these complexes are determined.
[ ] . 
 6.	A. N. Maslii, M. S. Shapnik, and An. M. Kuznetsov
Electroreduction of Zn(II) Hydroxy-complexes in Aqueous Electrolytes: A Quantum-chemical Study
ussian Journal of Electrochemistry, 37 (2001) 615-622
The quantum-mechanical theory of the charge transfer in polar media is used to demonstrate that, despite the predominance of high-coordinated Zn(II) hydroxy-complexes in electrolyte, their discharge is preceded by a ligand abstraction stage with the formation of neutral species [Zn(OH)2], which theoretically substantiates experimental facts.
[ ] . 
 7.	An. M. Kuznetsov, M. S. Shapnik, A. N. Masliy, and K. V. Zelenetskaya
Quantum-chemical Calculation of Standard Redox Potentials of Half-reactions Involving Bismuth Aquacomplexes
Russian Journal of Electrochemistry, 38 (2002) 669-675
The most probable coordination numbers for aquacomplexes of Bi(III), Bi(II), and Bi(I) ions are found in terms of a density functional method (version B3LYP) with allowance for the effect of dielectric medium in the self-consistent reaction field model. Thermodynamic parameters of hydration of these ions are calculated and used for evaluating standard redox potentials of half-reactions involving the ions.
[ ] . 
 8.	Andrey M. Kuznetsov, Ernst D. German, Alexey N. Masliy and Gregory V. Korshin
A density functional study of dissociative electron transfer reactions with participation of halogenated methanes
Journal of Electroanalytical Chemistry , 573 (2004) 315-325
Potential energy profiles characterizing the CX bond cleavage in monohalomethanes CH3X (X = Cl, Br, I), polychlorinated methanes CHnCl4 n (n = 03) and their anion radicals in water solutions were calculated using the density functional theory (DFT). In these calculations, solvent effects were accounted within the self-consistent reaction field (SCRF) model. The DFT potential energy curves were fitted by a Morse and an exponential function for the initial molecules and their breakdown products, respectively. The model functions were then employed to describe the kinetics of reductive cleavage of the CX bonds in the halomethanes. The relevant calculations were carried out based on the non-adiabatic quantum-mechanical theory of dissociative electron transfer (DET). The values of the calculated rate constants correlate well with published experimental data and also with theoretical results previously obtained by the semi-empirical PM3 method.
[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 9 and has been selected for the supportApplication to the 10-th Fock School on Quantum and Computational Chemistry from Elena Evguenyevna Zvereva.

A.E.Arbuzov Institute of Organic and Physical Chemistry

To obtain reliable data on structure and bonding of systems where X-ray structural elucidation is not feasible it is necessary to rely on spectroscopic methods. But the abovementioned characteristics cannot be obtained immediately from experimental spectra. Accordingly, we use a combined quantum-mechanical/vibrational-spectroscopic approach. Vibrational spectroscopy is preferred because: 1)Internal rotation or other movements of flexible systems are usually slow in the IR/Raman spectroscopic time-scale. So, all possible isomers are observable as separate species, and their spectra are not averaged. 2)Hydrogen bonding is most straightforwardly exhibited in IR spectra. 3)Vibrational energy is important for evaluation of thermodynamic stability of any system. Quantum mechanics (QM) is necessary to predict possible variants of molecular structure and simulate vibrational spectra for all these variants. A comparison of the computational predictions with the experimental spectrograms allow complete interpretation of the latter, and the development of conclusions about conformations, the energy of bonding, etc. QM allows evaluation of charge distribution, electrostatic potential and other characteristics that cannot be determined by vibrational spectroscopic methods. At the same time, QM evaluations must be tested for reliability via comparison of computational predictions with available experimental data. So, QM and vibrational spectroscopy are complementary and we use them as hyphenated methods. Our research has concentrated in particular on the studies of hydrogen-bonded systems and on first-principles simulations of the spectra and structure of conformationally flexible molecules. We have recently developed a set of transferable scaling factors for improvement of force fields of organoelement molecules computed within the framework of Density Functional Theory (DFT), thus spreading Scaled Quantum Mechanical (SQM) approach to compounds containing the second raw elements. A quick and cost-effective theoretical method suitable for simultaneous studies of the structures and spectra of large molecules has been recently found. We are currently applying these methods to studies of structure and bonding of ionic liquids that have become another major focus of the research work. In particular it is shown that (i) SQM successfully reproduces the spectra of imidazolium+-BF4- ionic liquids; (ii) C-HвЂ¦BF4- hydrogen bonding, which takes place upon ion pair formation is of minor importance compared with the Coulomb interactions between the ions that keep them closely associated; (iii) the mode of mutual coordination of the ions in the imidazolium+-BF4- ionic liquid is dramatically different from imidazolium+-Halide- ionic liquids. 

Curriculum vitae	
of	
Elena Zvereva 	
Personal data 	
Birthplace:	Kazan, USSR	
Birthdate:	3 February.1981	
Sex:	Female	
Citizenship:	Russian	
Education and Degrees 	
MSc from	Kazan State University, Physical Department in 2003	
	Supervisor: Sergey A. Katsyuba	
	Title: Scaled force fields of molecules, containing atoms of second-raw	
	Mark: First-class 	
Other Education	2003- present Ph.D student in Physics A.E.Arbuzov Institute of Organic and Physical Chemistry	
Research Interests 	
	Vibrational spectroscopy as an analytical tool,Quantum chemistry, Internal rotation, Inter- and intramolecular interactions, Organophosphorus compounds, Macrocycles, Ionic liquids	
Research Advances 	
Number of Publications:	14 (all)	
	A set of transferable scaling factors has recently been developed for improvement of force fields of organoelement molecules computed within the framework of Density Functional Theory (DFT), thus spreading Scaled Quantum Mechanical (SQM) approach to compounds containing the second raw elements. A quick and cost-effective theoretical method suitable for simultaneous studies of the structures and spectra of large molecules has been recently found. These methods have been applied to studies of structure and bonding of ionic liquids.	
Office Address 	
	Arbuzov Institute of Organic and Physical Chemistry RAS, Arbuzov str. 8, Kazan, 420088, Russian Federation, phone - 7(843)2731892, fax - (843)2731892, helva@iopc.kcn.ru	

List of Publications
 1.	Katsyuba S., Vandyukova E.
Scaled quantum mechanical computations of vibrational spectra of organoelement molecules, containing the atoms P, S, and Cl.
Chemical Physics Letters, 377 (2003) 658-662
Density functional theory has been used for the calculation of vibrational force fields of organoelement molecules. Optimal scaling factors for various stretching and bending force constants are derived from a training set of 12 molecules, containing H, C, N, O, P, S and Cl atoms, and used to scale force constants for further 14 molecules. The data obtained demonstrate that 13 scaling factors, applied to B3LYP force fields, allow compute the spectra of 26 molecules successfully. The total standard deviation of the 310 frequencies after scaling is about 11 cm-1 for 6-31G* and 6-31+G* basis sets, the latter set being preferable for computations of Raman intensities and depolarization ratios.
[ pdf ] . 
 2.	2. Sergey A. Katsyuba, Paul J. Dyson, Elena E.Vandyukova, Alla V. Chernova, Ana Vidis 
Molecular Structure, Vibrational Spectra and Hydrogen Bonding of the Ionic Liquid 1-Ethyl-3-methyl-1H-imidazolium Tetrafluoroborate 
Helvetica Chimica Acta, 87 (2004 ) 2556-2565
The IR and Raman spectra and conformations of the ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate, [EMIM][BF4], have been analysed within the framework of Scaled Quantum Mechanics (SQM). It is shown that SQM successfully reproduces the spectra of the ionic liquid. The computations reveal that normal modes of the EMIM+ - BF4- ion pair closely resemble those of the isolated ions EMIM+ and BF4-, except for the antisymmetrical BF stretching vibrations of the anion, and the out-of-plane and stretching vibrations of C2-H moiety of the cation. The most plausible explanation for the pronounced changes of the latter vibrations upon ion pair formation is the H-bonding between (C2)-H and BF4-. However, these weak H-bonds are of minor importance compared with the Coulomb interactions between the ions that keeps them closely associated even in diluted CD2Cl2 solutions. According to the "gas phase" computations, in these associates the BF4- anion is positioned over the imidazolium ring of the EMIM+ cation and has short contacts not only with the H(C2) of the latter, but also with a proton of methyl(N3) group. 
[ pdf ] . 
 3.	3. S. Katsyuba, V. Kovalenko, A. Chernova, E. Vandyukova, V. Zverev, R. Shagidullin, I. Antipin, S. Solovieva, I. Stoikov, A. Konovalov 
Vibrational Spectra, Co-operative Intramolecular Hydrogen Bonding and Conformations of Calix[4]arene and Thiacalix[4]arene Molecules and Their para-tert-Butyl Derivatives 
Org. Biomol. Chem, 3 (2005) 2558 - 2565
The IR and Raman spectra and conformations of calix[4]arene, thiacalix[4]arene and their p-tert-butyl derivatives have been analysed within the framework of Scaled Quantum Mechanics (SQM). It is shown that introduction of four p-tert-Bu groups into the calixarene molecules influences relative energies of their conformers and the enthalpy of the cooperative intramolecular H-bonding (DHintra) almost negligibly. DHintra, evaluated from Iogansen's rule, amounts to ~26 - 28 kcalЧmol-1 for the calixarenes and ~20 - 21 kcalЧmol-1 for the thiacalixarenes, which essentially exceeds the enthalpies of non-cooperative H-bonds formed by related phenols. As a result of this strong bonding, there arise bands of stretching, bending and torsion vibrations of eight-membered cyclic system (OH...)4. E.g., two d(OH)4 bands are observed in the IR spectra of the most highly symmetric C4 cone conformations of the calix[4]arene and thiacalix[4]arene. The "duplication" of the number of OH infrared bands is a new good indicator of cooperativity of intramolecular H-bonding of the calixarenes. 
[ pdf ] . 
 4.	4. Karasik A.A., Naumov R.N., Balueva A.S., Spiridonova Yu. S., Novikova H.V., Belov G.P., Katsyuba S.A., Vandyukova E.E., Lonnecke P., Hey-Hawkins E., Sinyashin O.G.
Synthesis, Structure and Transition Metal Complexes of Amphiphilic 1,5-Diaza-3,7-diphosphacyclooctanes 
Heteroat.Chem. (in pressed), () 
Amphiphilic 1,5-diaza-3,7-diphosphacyclooctanes have been synthesized by condensation of hydrophobic primary arylphosphines, formaldehyde and functionalized hydrophilic primary arylamines (5-aminoisophthalic acid and the sodium salt of sulfanilic acid). These compounds readily form P,P-chelate complexes with [PtCl2(cod)] which are stable in water. The catalytic activity of palladium catalysts with 1,5-diaza-3,7-diphosphacyclooctane ligands was studied in the co-polymerization of ethylene and carbon monoxide.
[ pdf ] . 
 5.	Katsyuba S., Vandyukova (Zvereva) E.
Scaled quantum mechanical computations of vibrational spectra of organoelement molecules, containing the atoms P, S, and Cl 
Chemical Physics Letters, 377 (2003) 658-662
Density functional theory has been used for the calculation of vibrational force fields of organoelement molecules. Optimal scaling factors for various stretching and bending force constants are derived from a training set of 12 molecules, containing H, C, N, O, P, S and Cl atoms, and used to scale force constants for further 14 molecules. The data obtained demonstrate that 13 scaling factors, applied to B3LYP force fields, allow compute the spectra of 26 molecules successfully. The total standard deviation of the 310 frequencies after scaling is about 11 cm-1 for 6-31G* and 6-31+G* basis sets, the latter set being preferable for computations of Raman intensities and depolarization ratios.
[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 9 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from TATYANA ALEXSANDROVNA KLIMENKO.

Chemistry Department, Kharkov National University, sq. Svobody, 4, Kharkov, Ukraine.

My first scientific works were made in the field of molecular physics. Our experiments became development of the series of known entertaining physical demonstrations and have been included in a practical work on molecular physics for the students [1, 2, 3]. On the fourth cours I have become interested in computation methods in the field of quantum chemistry. I began to work together with V.V.Ivanov and D.I.Lyakh in theme of Potential energy surfaces of Ground and Excited states in the State-Specific Multireference Coupled Cluster Theory. I am still develop this subject to get thorough knowledge. Now I understand that one of the major quests, which still remains open in the area of Quantum Chemistry, is the development of exact and also size-extensive methods for description of the molecular transformations in ground and electronically excited states. One of possible solutions of such problem is connected with using of the multireference (MR) coupled cluster(CC) methodology. In our work we continue development of the state-specific (SS) MR CC approach based on the complete active space (CAS) reference - CASCC. The preliminary applications of CASCC have shown an excellent behavior in describing bond breaking for ground state [4]. Some calculations of the excited states also demonstrate high accuracy for the energies of different symmetry states in comparison with the full configuration interaction method [5]. The goal of our present work is detailed investigation of the CASCC wave function structure for the ground and excited states of the diatomic systems. As a test of the method we use the calculation of ro-vibronic levels of ground and excited states. Also Franc-Condon parameters have been calculated for several diatomic molecules. An effective variant of Numerov's method for solving time-independent Schrodinger equation has been proposed and tested [6]. References: 1.T.A.Klimenko, D. Kruchkov, N. Nikolaenko, A.R. Kazachkov, Student conference`s thesis, 2004, Kharkov (Ukraine); 2.T.A.Klimenko, A.R. Kazachkov, Actual problems of physics and their dataware, 2004, Kharkov (Ukraine); 3.A.R. Kazachkov, T.A.Klimenko, A.B. Maznichenko, D.V. Kruchkov, New technologies in teaching physics, 2005, Moscow (Russia); 4.D.I.Lyakh, V.V.Ivanov, L.Adamowicz, Journ. of Chem. Phys.,2005,V.122, N2,024108; 5.V.V.Ivanov, L.Adamowicz and D.I.Lyakh, Journ. of Chem. Phys.,2006 (accepted for publication); 6 T.A.Klimenko, V.V.Ivanov. Kharkov University Bulletin, 2006 (accepted for publication). 

Curriculum vitae	
of	
TATYANA KLIMENKO 	
Personal data 	
Birthplace:	Kharkov Ukraine	
Birthdate:	20 september.1985	
Sex:	Female	
Citizenship:	Ukrainian	
Education and Degrees 	
BSc from	V.N. Karazin Kharkov National University in 2006	
	Supervisor: V.V. Ivanov	
	Title: The vibrational states of diatomic molecules 	
	Mark: not yet	
Other Education	I have no other education, I`m just study chemistry	
Experience 	
	I have an experience in teaching chemistry in school and an experience of team leader in the international summer school for gifted children. Also I was one of the members of different science conferences.	
Research Interests 	
	My present research interests have been build up when I began to study the problems of computation and quantum chemistry. And now my work is Potential energy surfaces of Ground and Excited states in the State-Specific Multireference Coupled Cluster Theory.	
Research Advances 	
Number of Publications:	4	
	I was one of the winner in chemical Mechnikov`s tournament in 2001. Our student group received the award for the research in the molecular physics in 2004. Our work was the best from other competitive student jobs.	
Office Address 	
	V.N. Karazin Kharkov National University Chemical Materials Departament, sq. Svoboda 4; Kurchatov street, Kharkov, 61108, Ukraine, (8057)3351613, No, Generalchem@mail.ru	

List of Publications
 1.	

, () 

[ ] . 
 2.	Kazachkov A.R., Klimenko T.A., Maznichenko A.B. and other
Simple way of measurement of atmospheric pressure
, (2005) 52
The simple way of measurement of atmospheric pressure in experiment is offered. This direction is development of a series of known entertaining physical demonstrations (" cold boiling ", "keeping" of water in the turned glass, etc.). During educational researches the circuit of measurement and methods of calculation of errors is offered. Corresponding laboratory work was included in a practical work on molecular physics for students. 
[ ] . 

On the basis of the Advisors vote this Application received the overall mark 11 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Trinh . Cong.

St. Petersburg State University вЂ“ Department of chemistry

My name is Trinh Cong. I am 23 years old. I am really interested in Quantum and Computational Chemistry. The modern computational methods are helping to solve many problems in chemistry. Quantum chemical computation is one of the most effective studying methods in my scientific work. My present study consists in investigating complexes of group 13 metal halides with bidentate nitrogen donors and their applications in vapor chemical deposition method to produce microelectronic. In particular, I have been employing the GAUSSIAN program package to obtain structural and thermodynamic characteristics of complexes that are difficult to define experimentally. The deposition processes of complexes in gas phase have been being investigated by using computational method. The speciality of my work is the association of both theoretical and experimental studies. I have synthesized 9 complexes myself and studied them by mass вЂ“ spectroscopy, static tensimetric method. My obtained results have been published in: 1. A. Y. Timoshkin, A.V. Suvorov, A.D. Misharev, Trinh Cong// Stability of the molecular complexes of group 13 halides with bidentate donors in the vapor phase. III. Complexes of aluminum and gallium trichlorides with en and tmen; Vestnik SPbGU (in press.) 2. Trinh Cong, A. Y. Timoshkin, A.V. Suvorov, A.D. Misharev// Stability of the molecular complexes of group 13 halides with bidentate donors in the vapor phase. IV. Complexes of aluminum and gallium tribromides with en and tmen; Vestnik (in press.) 3. Trinh Cong// Gaseous complexes of group 13 metal halides with bidentate donors; Report in the XIII International Scientific Conference for undergraduate and postgraduate students, and young scientists вЂњLomonosovвЂќ. 4. A.Y. Timoshkin, C.Trinh, S. M. Matveev// Ring and cage compounds from complexes of group 13 metal halides with ethylendiamine: experiment and theory; Abstract Preview to conference IRIS - 11 in Finland. 5. A.Y. Timoshkin, C.Trinh, J.Pinkas// Thermodinamic characteristics of complex formation in alumazen вЂ“ pyridine system; Abstract Preview to conference IRIS - 11 in Finland. I have planned to extend employing Quantum and Computational Chemistry in my future scientific work. Therefore, I would like to be in Fock School, because the presence there gives me a opportunity to improve my attainments in Quantum and Computational Chemistry. By this reason, I would like to ask the organizers, INTAS about financial supporting to realize my pleasure. 

Curriculum vitae	
of	
Trinh Cong 	
Personal data 	
Birthplace:	Phu tho - Viet Nam	
Birthdate:	27.11.1983	
Sex:	Male	
Citizenship:	Viet Nam	
Education and Degrees 	
BSc from	St. Petersburg State University in 2003-2008	
	Supervisor: A. Y. Timoshkin	
	Title: Gaseous complexes of group 13 metal halides with nitrogen bidentate donors and their application in chemical vapor deposition (CVD) method to produce microelectronic. 	
	Mark: 	
Experience 	
	Now I'm on third course in University. I started doing my scientific work when I was on fist course. I have synthesized halides of aluminum,galium and their complexes with ethylendiamine, tetramethylethylendiamine in vacuum seamless soldered glass system. These complexes have been investigated by mass spectroscopy and static tensimetric methods. I started working with quantum chemical calculation on second course. The structural and thermodynamic characteristics of complexes have been carried out by using program Gaussian. Using both theoretical and experimental methods in my work is very interested, because these methods supplement each other.	
Research Interests 	
	Study complexes of group 13 metal halides with nitrogen bidentate donors: Using the quantum chemical calculation to study behavior of the deposition processes of complexes in the gas phase which is important to use these complexes as precursors in production of microelectronic by CVD method.	
Research Advances 	
Number of Publications:	6	
	9 complexes of group 13 - metal halides with ethylendiamine (en) and tetramethylethylendiamin (tmen) have been synthesized and studied by mass spectroscopy method. Complex GaCl3tmenGaCl3 have been investigated by static tensimetric method. Structural and thermodynamic characteristics of major 28 complexes have been computed at B3LYP/pVDZ; lanl2dz (d,p); lanl2dz levels of theory by using program Gaussian.	
Office Address 	
	St. Petersburg State University, the Faculty of Chemistry, Universitetskii pr. 26, St.Petersburg, 198504, Russia, (812) 428-40-71, (812) 428-69-39, trinhcong2711@yahoo.com	

On the basis of the Advisors vote this Application received the overall mark 8 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Ayrat Raisovich Khamatgalimov.

Arbuzov Institute of Organic and Physical Chemistry RAS

The researches of a molecular and electronic structure of fullerenes are a subject of the liveliest interest of a modern science. The most stable fullerenes, РЎ60 and РЎ70, are now quite accessible for research and practical purposes. However, to study the higher fullerenes, quantum chemistry methods are most engaged. Typically, some of higher fullerenes are unstable as вЂњemptyвЂќ molecules. But it is possible to produce them as endohedral metallofullerenes (as carbon cage with metal atom(s) inside). The reasons of instability as "empty" molecules and their stability as endohedral metallofullerenes are not explained yet. This situation is caused by absence of the analysis of stability of local substructures of fullerene molecule. As a rule theoretical calculations consider the molecule as a whole that seems to be a shortcoming of the typical approach in studying of the fullerene stability. To overcome this problem we develop the new approach of an analysis of ПЂ-bonds distribution what made it possible to identify a number of fullerene substructures that have electronic features similar to their well-known aromatic analogues, such as indacene, corannulene, coronene, etc. In general, these substructures keep their electronic state irrespectively of the fullerene they belong to. The purpose of my study is a theoretical research of the geometrical and electronic structure of higher fullerenes and their endohedral forms by modern nonempirical quantum-chemical methods, an explanation of the general aspects of electronic structure of stable fullerenes. The research of electronic structure of endohedral metallofullerenes would reveal its correlation with stability. Applying the developed approach of the local symmetry analysis followed by quantum-chemical methods has allowed to reach the results: - Fullerenes РЎ72 and РЎ74 has been shown to be typical representatives of different type of instability: for РЎ72, that has the closed electronic shell, it is a geometrical factor caused by molecular strain due to pair of coronene substructures, and РЎ74 is unstable due to diradical structure owing to presence of two unpaired electrons in phenalenyl-radical substructures. - The analysis of electronic structure of stable (extracted) higher fullerenes has allowed us to reveal the general rules governed their molecular structure. All stable fullerenes have the closed shell and their molecules are characterized by rather uniform pentagons distribution on a fullerene sphere. -- Electronic structure of nine isomers of fullerene РЎ82 has been investigated and shown that isomers 6 - 9 have an open electronic shell that is the reason of their instability. Positions of reactive radical substructures of fullerene shell are located. Isomers 1 - 5 of fullerene C82 have the closed electronic shells. - DFT calculations of IPR-violating fullerene C66 shown that the reason of its instability is diradical character of pentalene substructure of the molecule.

Curriculum vitae	
of	
Ayrat Khamatgalimov 	
Personal data 	
Birthplace:	Leninogorsk, Tatarstan	
Birthdate:	26.07.1977	
Sex:	Male	
Citizenship:	Russian Federation	
Education and Degrees 	
BSc from	Kazan State Technological University in 1998	
	Supervisor: Lozovoi A.S.	
	Title: Ecology of the human and dynamics of changes of environment quality of Kazan in 1992-1996. 	
	Mark: excellent	
MSc from	Kazan State Technological University in 2000	
	Supervisor: Lozovoi A.S.	
	Title: Research of efficiency of mass exchange rotary devices in regeneration processes of alcogol and solvents. 	
	Mark: excellent	
PhD from	Kazan State Technological University in 2003	
	Supervisor: Kovalenko V.I.	
	Title: Geometric and electronic structure of fullerene molecules С72, С74 and С82. 	
Other Education	2002 - Kazan State Technological University, Higher School of economics Title of work - Perfection of payment system on the basis of normative planning. Mark - excelent.	
Experience 	
	2000 - Master of Science (Environmental Protection), Kazan State Technological University; 2000 - Postgraduate Student, Kazan State Technological University; 2002 - Master of Science (Economy and management), Kazan State Technological University; 2003 - Ph.D. (Physical Chemistry), Kazan State Technological University; 2004 - Research Assistant, Arbuzov Institute of Organic and Physic Chemistry RAS, Kazan.	
Research Interests 	
	Geometric and electronic structure of higher fullerenes and endohedral metallofullerenes, stability of higher fullerenes and endohedral metallofullerenes, quantum chemistry.	
Research Advances 	
Number of Publications:	17	
	2001 - winner of competition of younger scientist' reports on All-Russian Conference "Structure and Dynamics of Molecular Systems", Yalchik; 2001 - winner of competition of II Scientific Conference of Younger Scientists, Postgraduates and Students "Materials and Technologies of XXI Century", CRDF, Research and Education Center of KSU REC-007. 2003 - 2nd premium of All-Russian Conference "Structure and Dynamics of Molecular Systems", Yalchik. 2005 - winner of competition of oral reports in Reporting Conference of Arbuzov Institute of Organic and Physical Chemistry RAS.	
Office Address 	
	Arbuzov Institute of Organic and Physical Chemistry RAS, Arbuzova, 8, Kazan, 420088, Russian federation, (843)2732283, (8432)732253, ayrat_kh@iopc.kcn.ru	

List of Publications
 1.	Kovalenko V.I., Khamatgalimov A.R.
Open-shell fullerene C74: phenalenyl-radical substructures
Chem. Phys. Lett, 377 (2003) 263-268
The p-bond distribution and biradical structure of empty fullerene C74 molecule was shown for the first time by the local symmetry analysis followed by DFT calculation. There are two phenalenyl-radical substructures, which are symmetrically disposed on molecular C3 axis of symmetry. An open-shell electronic structure of fullerene C74 is the main reason of its instability as empty species. Apair of added electrons stabilizes C74 as, for example, in its endohedral metallofullerenes. The probable sites of metal atom(s) inside fullerene C74 are discussed. Possible ways of C74 stabilization are outlined.
[ pdf ] . 
 2.	Khamatgalimov A.R., Kovalenko 
Endohedral higher metallofullerenes: structure and properties
Russ. Chem. Journ., 48 (2004) 28-36

[ pdf ] . 
 3.	Kovalenko V.I., Khamatgalimov A.R., Semyashova M.V.
Electron-deficient local substructures and stability of some endohedral metallofullerenes
, (2001) 133
5th Workshop "Fullerenes and Atomic Clusters" (IWFAC'2001)
[ pdf ] . 
 4.	Kovalenko V.I., Khamatgalimov A.R.
Fullerenes C72 and C74: the different reasons of their instability
, (2003) 273
6th Workshop "Fullerenes and Atomic Clusters" (IWFAC'2003)
[ pdf ] . 
 5.	Khamatgalimov A.R., Kovalenko V.I.
Influence of electron-deficient local substructures on stability of C82 fullerene isomers
, (2001) 100
Abstr. II Scientific Conference of Younger Scientists, Postgraduates and Students "Materials and Technologies of XXI Century", CRDF, REC-007
[ pdf ] . 
 6.	Kovalenko V.I., Khamatgalimov A.R., Shamov A.G.
Electron-deficient local substructures and stability of С82 endohedral metallofullerenes
in "Structure and dynamics of molecular systems", 8 (2001) 254-258

[ pdf ] . 
 7.	Khamatgalimov A.R., Kovalenko V.I.
Open-shell fullerene С74: phenalenyl-radical substructures
in "Structure and dynamics of molecular systems", 9 (2002) 245-248

[ pdf ] . 
 8.	Khamatgalimov A.R., Kovalenko V.I.
Radical substructures and stability of fullerene C82 isomers
, (2002) 51
Abstr. 2002 Younger European Chemists' Conf. "Highlights of European Chemistry Research and R&D"
[ pdf ] . 
 9.	Khamatgalimov A.R., Kovalenko V.I.
The reasons of instability of the fullerene С72 and С74
, (2003) 89
Abstr. III Scientific Conference of Younger Scientists, Postgraduates and Students "Materials and Technologies of XXI Century", CRDF, REC-007
[ pdf ] . 
 10.	Kovalenko V.I., Khamatgalimov A.R.
Characteristic reasons of fullerene instability, as revealed on С72 and С74
in "Structure and dynamics of molecular systems", 10 (2003) 186-189

[ pdf ] . 
 11.	Aristov I.V., Karmanova Yu.V., Khamatgalimov A.R., Kovalenko V.I.
Structure of stable fullerenes
, (2004) 9
Abstr. IV Scientific Conference of Younger Scientists, Postgraduates and Students "Materials and Technologies of XXI Century", CRDF, REC-007
[ pdf ] . 
 12.	Khamatgalimov A.R., Aristov I.V., Karmanova Y.V., Kovalenko V.I.
Regularity of electronic structure of stable fullerenes
in "Structure and dynamics of molecular systems", 11 (2004) 300-303

[ ] . 
 13.	Khamatgalimov A.R., Aristov I.V., Karmanova Y.V., Kovalenko V.I.
Higher fullerenes: is coronene substructure it the destabilizing factor?
in "Structure and dynamics of molecular systems", 11 (2004) 304-307

[ ] . 
 14.	Kovalenko V.I., Khamatgalimov A.R.
Stable fullerenes: features of pi-bond distribution
, (2005) 283
Abstr. 7th Workshop "Fullerenes and Atomic Clusters" (IWFAC'2005)
[ pdf ] . 
 15.	Kovalenko V.I., Khamatgalimov A.R.
Electronic structure and stability of the IPR isomers of fullerene C86
, (2005) 287
Abstr. 7th Workshop "Fullerenes and Atomic Clusters" (IWFAC'2005)
[ pdf ] . 
 16.	Khamatgalimov A.R., Kovalenko V.I.
Electronic structure and stability of higher fullerenes
, (2005) 786-787
Abstr. IX International Conference "Hydrogen materials science and chemistry of carbon nanomaterials" (ICHMS'2005)
[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 9 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from Marina Petrovna Mokhnatkina.

Kazan State Technological University

This year I finished Kazan State Technological University. My degree work was connected with quantum-chemical calculations. In this work using quantum-chemical methods the study of process of electroreduction of zinc from cyanide electrolytes was carried out. The structure and composition of complexes of the zinc (II) formed in the bulk of electrolyte is established. The energy characteristics of process of complexation are calculated and the most stable forms of ions are established, a role of an electronic structure of hydroxo-, cyano-, and hydroxocyanocomplexes also is appreciated in their electroreduction process. This area of a science has interested me, and I have decided to continue researches in post-graduate course. My current work is connect with quantum-chemical study of pathways of oxidation of arsenic (III) compounds and the study of influence of carbonates on this process. 
At this school I see a chance for myself to learn about new opportunities and methods of quantum chemistry for me, which can help me in realization of my further researches. There I would like to improve the theoretical knowledge in the area of quantum chemistry. I want to get acquainted with works, which are close on subjects to my work. I plan to share the experience I have with other participants, and also to increase my level in the area of quantum chemistry. In this school I have chance to meet people who are also devote themselves to science, specifically to theoretical chemistry and quantum-chemical calculations. In future we could maintain friendly relations with each other and help in our work. 
This school also gives chance to communicate with each other in informal friendly climate, so it is a very good chance to get new friends.

Curriculum vitae	
of	
Marina Mokhnatkina 	
Personal data 	
Birthplace:	Naberegnye Chelny	
Birthdate:	13.11.1981	
Sex:	Female	
Citizenship:	Russian Federation	
Education and Degrees 	
MSc from	Kazan State Technological University in 2006	
	Supervisor: Andreev I.N.	
	Title: Quantum-chemicat study of electroreduction process zinc from cyano electrolytes. 	
	Mark: exellent	
Other Education	2005 - finished the study of course "Information systems and technologies" 2006 - finished the study of course "Pedagogics"	
Experience 	
	Quantum-chemical calculations using Gaussian and Priroda program packages with ab initio and DFT methods. Modeling reactions in solution using polarized continuum model. Visualisation results using Molden, Molekel and ChemCraft programs.	
Research Interests 	
	The study of methods of cleaning of drincing water from As(III) compounds, including: 1. The study of structure and stability of arsenic complexes in gas phase and in solution. 2. The search of transition states of reactions of degradation of this complexes. 3. The study of reaction pathways of this process. (joint investigation with University of Washington, Siattle, USA)	
Research Advances 	
Number of Publications:	4	
	Using quantum-chemical methods the study of process of electroreduction of zinc from cyanide electrolytes was carried out. The structure and composition of complexes of the zinc (II) formed in the bulk of electrolyte is established. The energy characteristics of process of complexation are calculated and the most stable forms of ions are established, a role of an electronic structure of hydroxo-, cyano-, and hydroxocyanocomplexes also is appreciated in their electroreduction process	
Office Address 	
	Kazan State Technological University, K.Marx, 68, Kazan, 420015, Russia, (842)2314041, none, reddy81@mail.ru	

List of Publications
 1.	Mokhnatkina M.P., Masliy A.N.
Quanutum-chemical investigation of Zn complexies formation in alkaline cyano electrolytes 
, (July, 2005) 296
Using a quantum-chemical methods the study of process of electroreduction of zinc from cyanide electrolytes was carried out. The structure and composition of complexes of the zinc (II) formed in the bulk of electrolyte is established. The energy characteristics of process of complexation are calculated and the stablest forms of ions are established, a role of an electronic structure of hydroxo-, cyano-, and hydroxocyanocomplexes also is appreciated in their electroreduction process.
[ ] . 
 2.	Mokhnatkina M.P., Masliy A.N.
Quanutum-chemical investigation of Zn complexies formation in alkaline cyano electrolytes 
, (July, 2005) 296
Using a quantum-chemical methods the study of process of electroreduction of zinc from cyanide electrolytes was carried out. The structure and composition of complexes of the zinc (II) formed in the bulk of electrolyte is established. The energy characteristics of process of complexation are calculated and the stablest forms of ions are established, a role of an electronic structure of hydroxo-, cyano-, and hydroxocyanocomplexes also is appreciated in their electroreduction process.
[ ] . 

On the basis of the Advisors vote this Application received the overall mark 7 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from Dmitry Ivanovich Lyakh.

PhD student, Department of Chemistry, V.N. Karazin Khakov National University, 4 sq.Svobody, Kharkov, Ukraine, 61077

The coupled cluster (CC) theory has become a standard instrument of accounting for electron correlation effects in its CCSD and CCSD(T) implementations. These approaches are well suited for most cases of describing ground state molecular properties. But there exists certain cases where standard coupled cluster approaches fail. These are bond breaking processes, weak interactions and describing of excited states of molecules. We have been investigating so called State Specific MultiReference Complete Active Space approach (SSMR CAS CC)[1,2]. The already developed approach for the ground state, based on the technique that utilizes diagrams generated automatically, has been shown to be well suited for describing bond breaking processes[1,2,3]. And now we are extending this technique to be capable of treating excited states of molecules. Likewise we use the CCSD exponential anzatz which generates so called external excitations above the CAS reference that raises upon the formal reference state, built of MCSCF orbitals. This approach is named CASCCSD [1,4,5,6]. For the excited states those differ by symmetry from the ground state a good result was achieved without another assumptions and significant computational overload, whereas for the same symmetry excited states it was necessarily to fix internal configuration weights, those being taken from the MCSCF state of the interest [6]. Some numerical examples concerning singlet and triplet excited states have shown high accuracy and stability of this approach in both symmetry cases regarding to other methods used [6]. 1) Lyakh D.I., Ivanov V.V., Adamowicz L. Automated Generation of Coupled Cluster Diagrams. Implementation in the Multireference State-Specific Coupled Cluster Approach with the CAS Reference // Journal of Chemical Physics.-2005.-V.122.-N2.-024108 (13 pages). 2) Ivanov V.V., Lyakh D.I., Adamowicz L. New indices for describing the Multi-configurational nature of the Coupled Cluster wave function//Molecular Physics.-2005.-V.103.-N15-16.-p.2131-2139. 3) Ivanov V.V., Lyakh D.I., Adamowicz L. Multi-reference State-specific Coupled Cluster Theory and Multi-Configurationality Index. BH Dissociation //Collection of Czechoslovak Chemical Communications.-2005.-v.70.-p.1017-1033. 4) Lyakh D.I., Ivanov V.V., Adamowicz L. Multireference State-Specific Coupled Cluster Approach with the CAS Reference. Inserting Be into H2 //Theoretical Chemistry Accounts.-2006. DOI:10.1007/s00214-006-0094-4 5) Ivanov V.V., Adamowicz L., Lyakh D.I. Dissociation of the fluorine molecule. CASCCSD method and other many-particle models //International Journal of Quantum Chemistry.-2006 (accepted) 6) Ivanov V.V., Adamowicz L., Lyakh D.I. Excited states in the Multi-Reference State-Specific Coupled Cluster theory with the CAS reference //Journal of Chemical Physics.-2006 (accepted)

Curriculum vitae	
of	
Dmitry Lyakh 	
Personal data 	
Birthplace:	Severodonetsk, Lugansk region, Ukraine	
Birthdate:	21.03.1983	
Sex:	Male	
Citizenship:	Ukrainian	
Education and Degrees 	
BSc from	Chemistry, V.N.Karazin Kharkiv National University in 2004	
	Supervisor: Vladimir V. Ivanov	
	Title: The coupled Cluster Theory with explicit accounting for higher excitations	
	Mark: 5	
MSc from	Chemistry, V.N. Karazin Kharkiv National University in 2005	
	Supervisor: Vladimir V. Ivanov	
	Title: Index based approach to electron correlation accounting using the coupled cluster theory	
	Mark: 5	
Experience 	
	Quantum and Computational Chemistry; Chemical informatics.	
Research Interests 	
	High precision calculations of the excited states of small size molecules using Multi-Reference State-Specific Coupled Cluster theory.	
Research Advances 	
Number of Publications:	14	
	Multi-reference State-Specific Coupled Cluster theory with explicit accounting for higher excitations; Parallel implementations of the Multi-Reference State-Specific Coupled Cluster theory.	
Office Address 	
	PhD student, Svobody square, 4, Kharkov, 61000, Ukraine, +380509708217, 80577075129, lyakh@univer.kharkov.ua	

List of Publications
 1.	Lyakh D.I., Ivanov V.V., Adamowicz L.
Automated Generation of Coupled Cluster Diagrams. Implementation in the Multireference State-Specific Coupled Cluster Approach with the CAS Reference
Journal of Chemical Physics, 122 (2005) 024108 (1-13)

[ pdf ] . 
 2.	Ivanov V.V., Lyakh D.I., Adamowicz L.
New indices for describing the Multi-configurational nature of the Coupled Cluster wave function
Molecular Physics, 103 (2005) 2131-2139

[ ] . 
 3.	Ivanov V.V., Lyakh D.I., Adamowicz L.
Multi-reference State-specific Coupled Cluster Theory and Multi-Configurationality Index. BH Dissociation
Collection of Czechoslovak Chemical Communications, 70 (2005) 1017-1033

[ ] . 
 4.	Lyakh D.I., Ivanov V.V., Adamowicz L.
Multireference State-Specific Coupled Cluster Approach with the CAS Reference. Inserting Be into H2
Theoretical Chemistry Accounts, DOI:10.1007/s00214-006-0094-4 (2006) 

[ pdf ] . 
 5.	Ivanov V.V., Adamowicz L., Lyakh D.I.
Excited states in the Multi-Reference State-Specific Coupled Cluster theory with the CAS reference
Journal of Chemical Physics, accepted for publication (2006) 

[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 10 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from Ekaterina Alexandrovna Berezovskaya.

St.Petersburg State University Faculty of Physics

Fragmentation processes at ionisation of donor-acceptor complexes (AlCl3)n·bipy (n=1,2). 

Semiconductor chemical compounds of type AlxGa1-xN represent huge interest for a science and technology. These nitrides are particularly interesting due to their ability to cover a wide spectral range. Donor-acceptor (DA) complexes consisting of group 13 metal halides and bidentate N-containing organic ligands can be used as precursors for obtaining such nitrides given composition Al xGa1-хN. Study of fragmentation of DA complexes is crucial since nitrides crystals can be obtained from such complexes. In the present report fragmentation of DA complexes in neutral and ionised states are described. Quantum chemical calculation have been conducted for complexes (AlCl3)2·bipy, AlCl3·bipy (where bipy=C10H8N2) with using standard program package GAMESS at the B3LYP/pVDZ level of theory. Structural characteristics and energies of destruction processes have been obtained for complexes and their fragments in neutral and single charged positive forms. Additionally fragmentation of complexes have been investigated with using methods of mass-spectrometry. Mass-spectra of (AlCl3)2·bipy and 4,4'-bipy have been obtained under electron impact (70 eV) and proton impact (11 keV). Found out that destruction of complexes has very close character in spite of big difference of energies of ionising particles. In our research we have compared theoretical quantum-chemical methods with experimental mass-spectrometric ones. Model scheme with energetic characteristics of destruction of (AlCl3)2·bipy, AlCl3bipy and their ions has been obtained. The scheme shows that fragmentation of (AlCl3)2·bipy and its molecular ion (AlCl3)2·bipy with break central С-С bond between bipy rings is unlikely. Actually, there are no ion AlCl3C5H4N in all mass-spectra. Ions bipy+++ and AlCl2bipy+ have highest intensities in all spectra of complexes. In the scheme the energies of formation bipy+ and AlCl2bipy+ ions are the lowest. For the most ions low energy of ion formation corresponds to high intensity of ion in mass-spectra. So theory and experiment have confirm each other. 

Curriculum vitae	
of	
Ekaterina Berezovskaya 	
Personal data 	
Birthplace:	Novocheboksarsk, USSR	
Birthdate:	29.10.1979	
Sex:	Female	
Citizenship:	Russia	
Education and Degrees 	
MSc from	St.Petersburg State University, Faculty of Chemistry in 2002	
	Supervisor: Dr. Sevastjanova T. N.	
	Title: Donor acceptor interaction of 4,4'-bipy with aluminum and gallium trihal ides	
	Mark: excellent	
PhD from	St.Petersburg State University, Faculty of Physics in 2005	
	Supervisor: Prof. Tulub A. V.	
	Title: Fragmentation spectra of organic molecules and their complexes at electron and ion impacts	
Experience 	
	- quantum-chemical calculation using program packages GAMESS and GAUSSIAN; - inorganic and organic synthesis; - NMR and mass spectrometry techniques	
Research Interests 	
	quantum-chemical and experimental investigation of donor-acceptor complexes consisting of group 13 metal halides and bidentate N-containing organic ligands	
Office Address 	
	St.Petersburg State University, Universitetsky pr.26, St.Petersburg, 198504, Russia, 07-(812)-428-40-71, 07-(812)- 428-69-39, ekaterinaBer@yandex.ru	

List of Publications
 1.	E. A. Berezovskaya, T. N. Sevastjanova, A. Y. Timoshkin, A. V. Suvorov, A. D. Misharev, V. A. Kirjak. 
Stability of the molecular complexes of group 13 halides with bidentate donors in the vapor phase. I. Adducts of aluminum and gallium trichlorides with 4,4'bipy.
Vestnik St.Petersburg StateUniversity. Fizika Khimija, 1 (2003) 66-71.
Complexes of the aluminum and gallium trichlorides with bidentate donor ligand 4,4'bipy (composition 1:1 and 2:1) have been synthesized for the first time. Mass-spectrometry study reveals that complexes are stable in the vapor phase. Molecular complex MCl3bipyMCl3 has been observed in vapors both for 1:1 and 2:1 complexes. Quantum chemical computations (B3LYP/pVDZ method) show that complexes of aluminum trichloride are by ~30 kJ mol-1 more stable compared to corresponding gallium trichloride adducts. This conclusion is in qualitative agreement with mass-spectroscopy data. Synthesis of the heterometallic complex AlCl3bipyGaCl3 , which contains different metal atoms, is feasible in principle. Methods of synthesis of such complex are proposed.
[ ] . 
 2.	E. A. Berezovskaya, T. N. Sevastjanova, A. Y. Timoshkin, A. V. Suvorov, A. D. Misharev, V. A. Kirjak. 
Stability of the molecular complexes of group 13 halides with bidentate donors in the vapor phase. I. Adducts of aluminum and gallium trichlorides with 4,4'bipy.
Vestnik St.Petersburg StateUniversity. Fizika Khimija, 1 (2003) 66-71.
Complexes of the aluminum and gallium trichlorides with bidentate donor ligand 4,4'bipy (composition 1:1 and 2:1) have been synthesized for the first time. Mass-spectrometry study reveals that complexes are stable in the vapor phase. Molecular complex MCl3bipyMCl3 has been observed in vapors both for 1:1 and 2:1 complexes. Quantum chemical computations (B3LYP/pVDZ method) show that complexes of aluminum trichloride are by ~30 kJ mol-1 more stable compared to corresponding gallium trichloride adducts. This conclusion is in qualitative agreement with mass-spectroscopy data. Synthesis of the heterometallic complex AlCl3bipyGaCl3 , which contains different metal atoms, is feasible in principle. Methods of synthesis of such complex are proposed.
[ pdf ] . 
 3.	E. A. Berezovskaya, T. N. Sevastjanova, A. Y. Timoshkin, A. V. Suvorov, A. D. Misharev, V. 
Stability of the molecular complexes of group 13 halides with bidentate donors in the vapor phase. 2. Heteronuclear and homonuclear complexes of aluminum and gallium tribromides with 4,4'bipy.
Vestnik St.Petersburg StateUniversity. Fizika Khimija, 1 (2004) 47-52
Complexes of the aluminum and gallium tribromides with bidentate donor ligand 4,4'bipy: МBr3bipyМBr3, МBr3bipy, AlBr3bipyGaBr3 have been synthesized for the first time. Mass-spectrometry study reveals that complexes are stable in the vapor phase. Quantum chemical computations (B3LYP/pVDZ method) show that complexes of aluminum trihalogenide are by ~30 kJ mol-1 more stable compared to corresponding gallium trihalogenide adducts, and complexes with trichlorides are more stabled than analogous complexes with tribromide by ~13-15 kJ mol-1. This conclusion is in qualitative agreement with mass-spectroscopy data. Synthesis of the heterometallic complex AlCl3bipyGaCl3 , which contains different metal atoms, is feasible in principle. Methods of synthesis of such complex are proposed.
[ pdf ] . 
 4.	Berezovskaya E.A., Timoshkin A.Yu., Sevastianova T.N., Misharev A.D., Suvorov A.V., Schaefer H.F. 
Gas Phase Complexes MX3-4,4'bipy-MX3 (M,M=Al,Ga; X=Cl,Br): Experiment and Theory.
J. Phys.Chem. B., 108 (2004) 9561-9563
Donor-acceptor (DA) complexes MX3-LL-M'X3 (M, M'= Al, Ga; X = Cl, Br; LL = 4,4'-bipyridyl) have been theoretically investigated at the B3LYP/pVDZ level of theory. Addition of the first molecule of MX3 to 4,4'-bipyridyl has a similar exothermicity compared to complexes with the monodentate donor pyridine. Addition of the second molecule of MX3 is significantly (by about 15 kJ mol-1) less exothermic. Nevertheless all 2:1 complexes (including heteroacceptor) are predicted to be stable in the vapor phase up to 660, 760, 830 and 920 K for GaBr3, GaCl3, AlBr3, and AlCl3, respectively. Four homoacceptor MX3-4,4'bpy,MX3 complexes have been synthesized for the first time, and their existence in the vapor phase has been proven by mass spectrometry. The theoretically predicted order of the complex stability AlCl3 > AlBr3 > GaCl3 > GaBr3 correlates well with the experimental observations of M2X5bpy+ ion abundances in the mass spectra. The results obtained show for the first time that the synthesis of the gas-phase stable heteroacceptor complexes is feasible, which opens the prospect for their future use as single-source precursors to the stoichiometrycontrolled synthesis of 13-15 alloys. 
[ pdf ] . 
 5.	Berezovskaya E.A., Sevastjanova T.N., Timoshkin A.Y. 
Quantum chemical investigation of donor-acceptor complexes aluminum and gallium trihalides with 4,4'-bipy and pyridine. 
, (2004) 48

[ pdf ] . 
 6.	Litvinenko A. S., Berezovskaya E. A., Timoshkin A.Y. 
A theoretical study of gas phase thermal decomposition of donor-acceptor complexes of group 13 metal trihalides with piperidine. 
, (2005) 87

[ pdf ] . 
 7.	Berezovskaya E.A., Tulub A. V. 
Fragmentation processes at ionization of alkane molecules. 
, (2005) 41

[ pdf ] . 
 8.	
Thermodynamic Characteristics of Gaseous GaCl3pyz and GaCl3pyzGaCl3 Complexes 
Russian Journal of General Chemistry, 75 (2005) 1173-1179
Thermodynamic characteristics of vaporization and gas-phase dissociation of the complexes GaCl3pyz and GaCl3pyzGaCl3 (pyz is pyrazine) were determined by static tensimetry with a membrane zero gage. Structural and thermodynamic characteristics of the complexes were calculated by the B3LYP/pVDZ quantum-chemical method.
[ pdf ] . 
 9.	Timoshkin A.Yu., Berezovskaya E.A., Suvorov A. V., Misharev A.D. 
Thermodynamic Characteristics of Gaseous GaCl3pyz and GaCl3pyzGaCl3 Complexes 
Russian Journal of General Chemistry, 75 (2005) 1173-1179
Thermodynamic characteristics of vaporization and gas-phase dissociation of the complexes GaCl3pyz and GaCl3pyzGaCl3 (pyz is pyrazine) were determined by static tensimetry with a membrane zero gage. Structural and thermodynamic characteristics of the complexes were calculated by the B3LYP/pVDZ quantum-chemical method.
[ pdf ] . 
 10.	Berezovskaya E. A., Timoshkin A.Y., Tulub A. V. 
Fragmentation processes of molecules under electron and proton impacts. 
, (2005) 6
Abstracts of Humboldt-Kolleg Conference "Technologies of the 21st century: biological, physical and social aspects" 
[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 10 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from Liudmila Ivanovna Savostina.

Zavoisky physical-technical institute Russian Academy of Sciences Kazan Scientific Center, Laboratory of molecular photochemistry 

My scientific studies are the quantum chemical investigations of mechanism of the organic reactions including phosphorus atom. In the last years I had studied the reactions of salicylphosphite with unsaturated hydrocarbons. These reactions are very interesting because they have high practical applications as insecticides so as in medicine. There are some paths of these complicated and non-trivial reactions in the course of the different products are formed. In the one direction the seven-membered heterocycle including phosphorus atom is formed. This direction is interested because of very high stereoselectivity: one diastereomer product was formed ~90% in comparison with other ones. Another path of this reaction is the Perkov reaction with formation C=C-bond and separation of chlorine atom. The structures of reactants, products, intermediates and transition states of all reaction paths were founded by the using density functional theory (DFT) method (the program вЂњPrirodaвЂќ was used in all calculations). In the all cases the transition states founded confirmed by the calculations of intrinsic reaction coordinates (IRC) and frequencies of normal vibrations. For these reactions we have investigated the electronic and space structures of reactants, products and transition states and also the energy of activation and reaction and thermochemistry data. 
The method of molecular dynamic was introduced for the some phosphorus reactions. We have investigated that these reaction carried in the femtosecond time intervals. This work was supported by CRDF grant where I was a scientific leader. (Development of direct molecular dynamic method in application to cluster model of phosphorus molecules for study of time interval in chemical reactions). 
These results were published in proceedings of conference: the V, VI, VII, IX, XI, XII All-Russian conferences вЂњStructure and dynamic of molecular systemsвЂќ; International conference, Saint-Petersburg вЂњReaction mechanisms and organic intermediatesвЂќ, 2001; XV and XVII Workshop вЂњModern chemical physicsВ»; XVII MendeleevвЂ™s conference on common and applied chemistry. There is a publication in the Russian Journal of General Chemistry 1996 and two publications in press in this journal. 
 1.	Р .Рњ.РђРјРёРЅРѕРІР°, Р“.Рђ.РЁР°РјРѕРІ, Р›.Р˜.РЎР°РІРѕСЃС‚РёРЅР°, Р’.Р¤.РњРёСЂРѕРЅРѕРІ // Р–СѓСЂРЅ. РћР±С‰. РҐРёРј. вЂ“ 2006. вЂ“ (accepted in press). 
 2.	Р›.Р˜.РЎР°РІРѕСЃС‚РёРЅР°, Р .Рњ.РђРјРёРЅРѕРІР°, Р’.Р¤.РњРёСЂРѕРЅРѕРІ// Р–СѓСЂРЅ. РћР±С‰. РҐРёРј. вЂ“ 2006. вЂ“ (accepted in press). 

Curriculum vitae	
of	
Liudmila Savostina 	
Personal data 	
Birthplace:	Tatarstan, Nignekamsk	
Birthdate:	09.04.1975	
Sex:	Female	
Citizenship:	Russian	
Education and Degrees 	
MSc from	Kazan State University in 1997	
	Supervisor: Prof. Aminova R.M.	
	Title: Quantum chemical calculations of transition state structures in chemical reactions considering the solvation effects on the energy and wave functions of molecular systems	
	Mark: 5	
Experience 	
	Studying of mechanism of the organic reactions including phosphorus atom by semi- and ab initio quantum chemical methods and molecular dynamic methods	
Research Interests 	
	In the last years I had studied the reactions of salicylphosphite with unsaturated hydrocarbons. These reactions are very interesting because they have high practical applications as insecticides so as in medicine. There are some paths of these complicated and non-trivial reactions in the course of the different products are formed. In the one direction the seven-membered heterocycle including phosphorus atom is formed. This direction is interested because of very high stereoselectivity: one diastereomer product was formed ca. 90 percent in comparison with other ones. Another path of this reaction is the Perkov reaction with formation C=C-bond and separation of chlorine atom. The structures of reactants, products, intermediates and transition states of all reaction paths were founded by the using density functional theory (DFT) method (the program Priroda was used in all calculations). In the all cases the transition states founded confirmed by the calculations of intrinsic reaction coordinates (IRC) and frequencies of normal vibrations. For these reactions we have investigated the electronic and space structures of reactants, products and transition states and also the energy of activation and reaction and thermochemistry data. The method of molecular dynamic was introduced for the some phosphorus reactions. We have investigated that these reaction carried in the femtosecond time intervals. This work was supported by CRDF grant where I was a scientific leader. (Development of direct molecular dynamic method in application to cluster model of phosphorus molecules for study of time interval in chemical reactions). 	
Research Advances 	
Number of Publications:	9	
	Investigations of mechanism of the organic reactions including phosphorus atom by ab initio quantum chemical methods	
Office Address 	
	Zavoisky physical-technical institute Russian Academy of Sciences Kazan Scientific Center, Laborator, Sibirsky tract, 10/7, Kazan, 420029, Russia, +7 (843)2927614, +7 (8432) 725075, Savostina@mail.knc.ru	

On the basis of the Advisors vote this Application received the overall mark 8 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Igor Vladimirovich Sukhno.

Chemistry Department, Kuban State University, Russia

The quantum-chemistry (ab initio,semiempirical,DFT,MM; Software: Gaussian,ADF, HyperChem, Gamess, Q-Chem, CAChe) calculations of the properties and states of: 
 •	aqueous-organic systems 
 •	molecules are important in the hydrochemistry of metal ions 
 •	molecules are perspective ligands to quantitative separate the REE and actinides 
 •	aqua ions of rare-earth elements, actinides and alkali-earth elements 
The study of f-element complexation features with hydrochemically and biologically important ligands (carboxylic, amino-, polyhydroxy-, humic acids): 
 •	the coordination chemistry of rare-earth elements with carboxylic acids and their derivatives 
 •	the study and modelling of hydrochemical behaviour of rare-earth elements, actinides and alkali-earth metals in seawater and in mineralized waters 
 •	the modelling of hydrochemical behaviour of radionuclides in seawater and in mineralized waters 
 •	the competitive complexation and interspecies interactions in aqueous electrolyte systems by magnetic resonance and pH-metric methods 
 •	the study of rare-earth element ion hydration in electrolyte solutions by proton spin-spin relaxation method 
 •	the study of solvation state of rare-earth element ions in aqueous -organic mixtures by magnetic resonance methods (NMR, ESR) 
 •	the search of rare-earth complexes - the new selective contrast NMR-tomography reagents 
 •	the modelling of chemical behaviour of rare-earth elements, actinides and alkali-earth elements and their radionuclides in natural mineral waters, seawater and technological solutions at the presence of investigated acids in mixtures of various background electrolytes 
 •	the problems of chemical experiment data interpretation at study complex formation and solvation in multicomponent systems 
 •	the study and modelling of acid -basic equilibrium of carboxylic acids in aqueous electrolyte systems, seawater, mineralized waters 
The study of interspecies interactions in multicomponent liquid systems (electrolyte solutions, aqueous-organic solvents): 
 •	the study of structure and microdynamics of water-dipolar aprotic systems, water-monocarboxylic acid systems by proton spin-spin relaxation method 
 •	the study of hydration of ion-exchange materials by proton spin-spin relaxation method 
 •	the combined study of structure of aqueous-organic systems and aqueous electrolyte systems by classical physical-chemical methods (potentiometry,conductance-measuring method,refractometry,densitometry,viscometry)
Development and critical analysis of the modern theories of interspecies interactions in aqueous electrolyte solutions, aqueous-organic systems: 
 •	parametrizations of Pitzer theory 
 •	Bromley and modified Bromley method 
 •	Helgesson 
 •	SIT theory and parametrizations 
 •	Debye - Huckel extended theories 

Curriculum vitae	
of	
Igor Sukhno 	
Personal data 	
Birthplace:	Krasnodar, Russia	
Birthdate:	04.11.1973	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
MSc from	Russia, Kuban State University, Chemistry Department, Inorganic Chemistry in 1996	
	Supervisor: Dr. Alexander Vazhuk	
	Title: The study of REE complexation with alpha-alanine by NMR-spectroscopy method using spin density matrix formalism	
	Mark: excellent	
PhD from	Russia, Kuban State University, Chemistry Department, Inorganic Chemistry in 1998	
	Supervisor: Prof. Victor Panuyshkin	
	Title: The complexation of yttrium subgroup REE and Ca(2+), Mg(2+) ions with carboxylic acids in aqueous solutions at their joint presence	
Other Education	2000 Year: Master of Mathematics, Kuban State University	
Experience 	
	Education: 1)1996 Specialist of Chemistry, Kuban State University, Russia; 2)1996-1998 I was a post-graduate student, Kuban State University, Russia; 3)1998 PhD (Candidate of Sciences, Inorganic Chemistry), Kuban State University, Russia; 4)2000 Master of Mathematics, Kuban State University, Russia; 5)2001 Academic Status - Assistant Professor (Docent), Kuban State University, Russia; 6)2005-up to now A person working for doctor degree (post doctorat), Kuban State University, Russia. Career: 1)1998-2000 Teacher on the Staff, Chemistry Department, Kuban State University; 2)2000-2002 Scientific Deputy Dean of Chemistry Department, Kuban State University; 3)2000-up to now Assistant Professor, Chemistry Department, Kuban State University. Lectures: 1)Quantum mechanics and Quantum chemistry; 2)Structure of molecules; 3)Programming and numeral methods.	
Research Interests 	
	1)The study of f-element complexation features with hydrochemically and biologically important ligands; 2)The study of interspecies interactions in multicomponent liquid systems; 3)Development and critical analysis of the modern theories of interspecies interactions in aqueous electrolyte solutions, aqueous-organic systems; 4)The quantum-chemistry: ab initio,semiempirical,DFT,MM. (in detail http://public.kubsu.ru/aquasolsoft/index.files/fields.htm)	
Research Advances 	
Number of Publications:	215	
	1)I am author of more than 200 scientific publications, including 42 papers (the paper publication-list is here http://public.kubsu.ru/aquasolsoft/index.files/publications.htm) (Journal of Structural Chemistry, Russian Journal of Inorganic Chemistry, Russian Journal of General Chemistry, Russian Journal of Coordination Chemistry, Journal of Molecular Liquids, Izvestia vuzov. Himia i himicheskaya tehnologia, Eurasian Chemico-Technological Journal, Russian Journal of Physical Chemistry, Acta Chimica Slovenica, Chemistry International Journal, Ukrainian Chemistry Journal, International Journal of Quantum Chemistry) and 13 computer program patents; 2)I am author of CD Software for environmental scientists, chemical engineers. These CDs are gratis distributed among universities and scientific research institutes of USA and Europe (Chemistry International. 2005. V. 27. N 3. PP. 22-23); 3)I was the Scientific Supervisor of two PhD theses (2004, 2005); 4)2003-up to now I am official member of IUPAC (International Union of Pure and Applied Chemistry, http://www.iupac.org/organ/members/s/sukhno.html); 5)2003-2005 I was the official participant of IUPAC Analytical Chemistry Division project 2000-003-1-500 Ionic Strength Corrections for Stability Constants (http://www.iupac.org/projects/2000/2000-003-1-500.html); 6)2005-up to now I am the official participant of IUPAC Analytical Chemistry Division project 2005-014-1-500 Stability Constants Database - completion of data collection up to 2006 (http://www.iupac.org/projects/2005/2005-014-1-500.html); 7)2005-up to now I am the Head of IUPAC Analytical Chemistry Division project 2006-010-1- The Adjustment, Estimation and Uses of Equilibrium Reaction Constants in Aqueous Solution; 8)2003-2005 I was the Head of Russian Foundation for Basic Research (grant 03-03-32296a); 9)2003 I was a possessor of IUPAC Grant for scientific official journey to UK (Leeds,Otley,Academic Software) within the framework of IUPAC project 2000-003-1-500 SIT; 10)2004 I was a possessor of IUPAC Grant for scientific official journey to UK (Leeds,Otley,Academic Software) within the framework of IUPAC project 2000-003-1-500 Aqueous Solutions; 11)2003-2004 and 2005-2006 I was a possessor of Potanin Charity Foundation Grants for young university teachers; 12)2006 I am a possessor of Deripaska Charity Foundation Grant for young university scientist; 13)2005 I was a possessor of INTAS Grant for 9th V.A. Fock School on Quantum and Computational Chemistry; 14)2006 I am a possessor of Kuban Administration Governor Grant for a person working for doctor degree; 15)2005 International Biographical Centre (UK,Cambridge) have recognized me as Leading Scientist 2005 year; 16)2006 I am nominate by American Biographical Institute (North Carolina, USA) to include my biography in The International Directory of Experts and Expertise; 17)2006 My biography is included in Marquis Who is Who in the World (USA, http://www.marquiswhoswho.com); 18)1999-up to now I am the Head of Reach Team (4 post-graduate students, 7 students engaged on degree thesis)(russian web-site: http://public.kubsu.ru/sukhno/rus/index.htm); 19)2004-up to now I am the Head of Reach Team Aqua Solution Software (http://public.kubsu.ru/aquasolsoft); 20)I have got the extensive scientific contacts with the leading world scientists (my contact-list is http://public.kubsu.ru/aquasolsoft/index.files/contact.htm).	
Office Address 	
	Kuban State University, Chemistry Department, Stavropolskaya 149, Krasnodar, 350040, Russia, (861)219-95-74, (861)219-95-17	

List of Publications
 1.	Panuyshkin V.T., Sukhno I.V., Arutunyan M.M.
Chelation by carboxylic acids of yttrium subgroup rare earth, calcium, and magnesium ions jointly present in aqueous solution
Journal of Molecular Liquids, 92 (2001) 235-249
Limits of applicability of a theoretical model which describes the ligation of cations in 1:1 complexes were determined by pH-titration and NMR. The influence of cations, when jointly present, on the calculated stability constants of systems containing rare earths of the yttrium subgroup, Ca and Mg ions, and carboxylic acids (acetic, propionic, n-butyric) have been assessed. The influence on the chelation constants resulting from a coexistent cation appears to be a decrease of ca. 15-17% compared with the chelation constant due to a single separate cation.
[ pdf ] . 
 2.	Sukhno I.V., Panuyshkin V.T., Buzko V.Y., Dzhioev T.E., Kovaleva I.A.
Some structural peculiarities of binary HCOOH-H2O mixtures by proton spin-spin relaxation data
Russian Journal of Structural Chemistry, 44 (2003) 748-750
The structure of the formic acid-water system was studied by proton spin-spin relaxation at 298 K. The simplest compositions of the heterosolvates were determined
[ pdf ] . 
 3.	Sukhno I.V., Buzko V.Y., Arutunyan M.M., Panuyshkin V.T.
The Compositions of Heterosolvates Formed in the Formamide-Water System at 298K According to Proton Magnetic Relaxation Data
Eurasian Chemico-Technological Journal, 5 (2003) 171-175
The formamide-water system was studied by the proton spin-spin relaxation method at 298K (5 MHz, the Carr-Purcell-Meiboom-Gill method). The concentration dependences of the proton spin-spin relaxation rate and the amplitude of the NMR signal of the formamide - water system at 298 K were investigated. The non-monotone character of the above dependences and the presence of the extreme points were revealed. It appears to be connected with the change of the life time tau-B of the formamide and water molecules in solvation spheres. The intensive destruction of the liquid water structure by the formamide molecules up to 0.5 mole fraction of formamide was supposed. The maximum of the structure disorder of both components was within 0.25 to 0.40 mole fraction of formamide. The calculations of the solvate compositions were performed by the mathematical modelling method according to the CPESSP program (Y. Salnikov, Kazan University, Russia). The compositions of the heterosolvates were determined. The stability constants within the mole-fraction scale, the molar coefficients of the relaxation effectiveness and the molar amplitudes of 1H NMR signal of the heterosolvates were calculated. The results obtained can serve as evidence in support of our contention, that the structure of the formamide-water system in the concentration range under study is mainly determined by monomeric heterosolvates.
[ pdf ] . 
 4.	Buzko V.Y., Sukhno I.V., Panuyshkin V.T.
The physical and thermodynamic characteristics of aqueous solutions of rare-earth salts
Russian Journal of Inorganic Chemistry, 49 (2004) 1737-1741
Literature data on the B-viscosity coefficients of aqueous solutions of rare-earth salts are analyzed. The revealed dependences of the B-viscosity coefficients, partial molar ionic volumes, partial molar heat capacities, and limit molar ionic conductivities of REE aqua ions on the inverse ionic radius might be due to the decrease in the coordination number of the REE aqua ion from 9 to 8 in the sequence Nd(3+)-Gd(3+). The B-viscosity coefficient, partial molar ionic volume, and partial molar heat capacity of the Pm(3+) aqua ion are calculated.
[ pdf ] . 
 5.	Buzko V., Sukhno I., Klimova V.
The difference of the complex formation of the rare-earth elements with the L-malic acid at metal ion excess
Acta Chimica Slovenica, 51 (2004) 213-222
The complex formation of the rare-earth ions(3+) (Ce,Pr,Nd,Sm) with L-malic acid in the aqueous solutions was studied by pH-metric titration method in pH region 3.00 to 9.00 and constant ionic strength 0.1 M KCl. The ratios of the concentrations of the L-malic acid and the rare-earth elements were 1:1 and 1:2. The compositions and the stability constants of the rare-earth element complexes with L-malic acid were calculated by SuperQuad program for complex equilibria. It was shown, that in addition to 1:1 complexes, the hydroxocomplexes, protonated and polynuclear complexes of the rare-earth elements are also formed. 
[ pdf ] . 
 6.	Buzko V., Sukhno I., Klimova V.
Enthalpy of formation of water in aqueous sodium salt solutions as a function of ionic strength
Russian Journal of Inorganic Chemistry, 49 (2004) 1028-1032
The literature on the enthalpies of water formation in aqueous electrolyte solutions is critically reviewed. A semiempirical equation is proposed for the calculation of the enthalpy of water formation at 298 K in sodium salt (NaCl, NaClO4, NaNO3, NaF3CSO3) solutions with concentrations in the range 0-5.0 mol/l with an accuracy of at least 0.5%.
[ pdf ] . 
 7.	Sukhno I.V., Buzko V.Y., Pettit L.D.
Equilibria in Solution: A Software Aid
Chemistry International, 27 (2005) 22-23
Igor V. Sukhno, Vladimir Y. Buzko, and Leslie D. Pettit, members of the task group for the project titled Ionic Strength Corrections for Stability Constants (project 2000-003-1-500) are reporting the availability of Aq-Solutions, a software package of programs for the quantitative treatment of equilibria in solution.
[ pdf ] . 
 8.	Buzko V.Y., Sukhno I.V., Kovaleva I.A., Panuyshkin V.T.
Semiempirical PM3 Calculations of the Stability and Structure of 1,4-Dioxane-Water Clusters
Russian Journal of Physical Chemistry, 79 (2005) 1618-1626
The geometry and relative stability of 1,4-dioxane molecular clusters (Diox)n (n= 1-10) are calculated using the PM3 quantum-chemical method. It is established that the stabilization energy of the clusters formed by 1,4-dioxane molecules in a bath conformation exceeds the stabilization energy of the clusters consisting of 1,4-dioxane molecules in a chair conformation. The clusters of 1,4-dioxane molecules in the bath conformation predominantly have a layered structure with an elementary unit composed of four 1,4-dioxane molecules. This structure is stabilized by C-H...O bonds. It is revealed that the clusters formed by 1,4-dioxane molecules in the chair conformation are characterized by a chain association with dominant dipole-dipole interactions. The relative stability and geometry of the (Diox)n(H2O)m (n= 1-2,m= 1-6) complexes are determined. It is found that, at m>4, the relative stability of the (Diox)2(H2O)m complexes formed by 1,4-dioxane molecules in the bath conformation is higher than the relative stability of these complexes in the chair conformation. The average energy and the average length of the O(Diox)...H(W)-O(W) hydrogen bonds in the (Diox)n(H2O)m complexes composed of 1,4-dioxane molecules in the bath conformation are calculated to be -2.391 kcal/mol and 2.787 A, respectively. The average energy and the average length of the O(Diox)...H(W)-O(W) hydrogen bonds in the (Diox)n(H2O)m complexes formed by 1,4-dioxane molecules in the chair conformation are equal to -2.293 kcal/mol and 2.797 A, respectively.
[ pdf ] . 
 9.	Buzko V.Y., Sukhno I.V., Kovaleva I.A., Panuyshkin V.T., Konshin V.V.
Characteristics of Spin-Spin Relaxation in the Acetic Acid-Water Binary System
Russian Journal of Physical Chemistry, 79 (2005) 1996-2002
The magnetic proton spin-spin relaxation method was used to study the acetic acid-water binary system at 291 and 298 K. The concentration dependence of the spin-spin proton relaxation rate was found to be nonmonotonic. It was established that, over the entire acetic acid concentration range covered, the structure of the binary mixture was more stable than that of pure water due to the formation of heterosolvates accompanied by hydrophobic and hydrophilic effects. Modeling associative equilibria made it possible to determine the compositions of the heterosolvates involved and to calculate the stability constants (expressed in mole fractions) and the relaxation efficiency coefficients for the heterosolvates and associates.
[ pdf ] . 
 10.	Buzko V.Y, Sukhno I.V., Buzko M.B., Subbotina J.O.
Ab Initio and DFT Study of Y(3+) Hydration
International Journal of Quantum Chemistry, 106 (2006) 2236-2244
An ab initio study of the molecular geometry and stability of Y(H2O)n(3+)(n=1-10) clusters at the restricted Hartree-Fock (RHF) and second-order Moller-Plesset (MP2) levels is reported. The results obtained indicate that in aqueous solutions, the Y(3+) ion is primarily 8-coordinate. The most popular DFT functionals were tested to calculate the dimensions of the Y(H2O)8(3+) aqua ion. It was found that SVWN5, SPL, BHandH, B3P86, and PBE1PBE functionals give the closest results to the experimental Y-O distance.
[ pdf ] . 
 11.	

, () 

[ ] . 
 12.	Panuyshkin V.T.,Sukhno I.V.,Arutunyan M.M.
Chelation by carboxylic acids of yttrium subgroup rare earth, calcium, and magnesium ions jointly present in aqueous solution
Journal of Molecular Liquids, 92 (2001) 235-249
Limits of applicability of a theoretical model which describes the ligation of cations in 1:1 complexes were determined by pH-titration and NMR. The influence of cations, when jointly present, on the calculated stability constants of systems containing rare earths of the yttrium subgroup, Ca and Mg ions, and carboxylic acids (acetic, propionic, n-butyric) have been assessed. The influence on the chelation constants resulting from a coexistent cation appears to be a decrease of ca. 15-17% compared with the chelation constant due to a single separate cation
[ pdf ] . 
 13.	Sukhno I.V.,Panuyshkin V.T.,Buzko V.Y.,Dzhioev T.E.,Kovaleva I.A.
Some structural peculiarities of binary HCOOH-H2O mixtures by proton spin-spin relaxation data
Russian Journal of Structural Chemistry, 44 (2003) 748-750
The structure of the formic acid-water system was studied by proton spin-spin relaxation at 298 K. The simplest compositions of the heterosolvates were determined
[ pdf ] . 
 14.	Sukhno I.V.,Buzko V.Y.,Arutunyan M.M.,Panuyshkin V.T.
The Compositions of Heterosolvates Formed in the Formamide-Water System at 298K According to Proton Magnetic Relaxation Data
Eurasian Chemico-Technological Journal, 5 (2003) 171-175
The formamide-water system was studied by the proton spin-spin relaxation method at 298K (5 MHz, the Carr-Purcell-Meiboom-Gill method). The concentration dependences of the proton spin-spin relaxation rate and the amplitude of the 1H NMR signal of the formamide - water system at 298 K were investigated. The non-monotone character of the above dependences and the presence of the extreme points were revealed. It appears to be connected with the change of the life time tau-B of the formamide and water molecules in solvation spheres. The intensive destruction of the liquid water structure by the formamide molecules up to 0.5 mole fraction of formamide was supposed. The maximum of the structure disorder of both components was within 0.25 to 0.40 mole fraction of formamide. The calculations of the solvate compositions were performed by the mathematical modelling method according to the CPESSP program (Complex formation Parameters of Equilibrium in Solution with Solid Phases, Y. Salnikov, Kazan University, Russia). The compositions of the heterosolvates were determined. The stability constants within the mole-fraction scale, the molar coefficients of the relaxation effectiveness and the molar amplitudes of 1H NMR signal of the heterosolvates were calculated. The results obtained can serve as evidence in support of our contention, that the structure of the formamide-water system in the concentration range under study is mainly determined by monomeric heterosolvates
[ pdf ] . 
 15.	Buzko V.Y.,Sukhno I.V.,Panuyshkin V.T.
The physical and thermodynamic characteristics of aqueous solutions of rare-earth salts
Russian Journal of Inorganic Chemistry, 49 (2004) 1737-1741
Literature data on the B-viscosity coefficients of aqueous solutions of rare-earth salts are analyzed. The revealed dependences of the B-viscosity coefficients, partial molar ionic volumes, partial molar heat capacities, and limit molar ionic conductivities of REE aqua ions on the inverse ionic radius might be due to the decrease in the coordination number of the REE aqua ion from 9 to 8 in the sequence Nd(3+)-Gd(3+). The B-viscosity coefficient, partial molar ionic volume, and partial molar heat capacity of the Pm(3+) aqua ion are calculated
[ pdf ] . 
 16.	Buzko V.,Sukhno I.,Klimova V.
The difference of the complex formation of the rare-earth elements with the L-malic acid at metal ion excess
Acta Chimica Slovenica, 51 (2004) 213-222
The complex formation of the rare-earth ions(3+) (Ce,Pr,Nd,Sm) with L-malic acid in the aqueous solutions was studied by pH-metric titration method in pH region 3.00 to 9.00 and constant ionic strength 0.1 M KCl. The ratios of the concentrations of the L-malic acid and the rare-earth elements were 1:1 and 1:2. The compositions and the stability constants of the rare-earth element complexes with L-malic acid were calculated by SuperQuad program for complex equilibria. It was shown, that in addition to 1:1 complexes, the hydroxocomplexes, protonated and polynuclear complexes of the rare-earth elements are also formed
[ pdf ] . 
 17.	Buzko V.Y.,Sukhno I.V.,Klimova V.A.
Enthalpy of formation of water in aqueous sodium salt solutions as a function of ionic strength
Russian Journal of Inorganic Chemistry, 49 (2004) 1028-1032
The literature on the enthalpies of water formation in aqueous electrolyte solutions is critically reviewed. A semiempirical equation is proposed for the calculation of the enthalpy of water formation at 298 K in sodium salt (NaCl, NaClO4, NaNO3, NaF3CSO3) solutions with concentrations in the range 0-5.0 mol/l with an accuracy of at least 0.5%
[ pdf ] . 
 18.	Sukhno I.V.,Buzko V.Y., Pettit L.D.
Equilibria in Solution: A Software Aid
Chemistry International, 27 (2005) 22-23
Igor V. Sukhno, Vladimir Y. Buzko, and Leslie D. Pettit, members of the task group for the project titled Ionic Strength Corrections for Stability Constants (project 2000-003-1-500) are reporting the availability of Aq-Solutions, a software package of programs for the quantitative treatment of equilibria in solution
[ pdf ] . 
 19.	Buzko V.Y.,Sukhno I.V.,Kovaleva I.A.,Panuyshkin V.T.
Semiempirical PM3 Calculations of the Stability and Structure of 1,4-Dioxane-Water Clusters
Russian Journal of Physical Chemistry, 79 (2005) 1618-1626
The geometry and relative stability of 1,4-dioxane molecular clusters (Diox)n (n= 1-10) are calculated using the PM3 quantum-chemical method. It is established that the stabilization energy of the clusters formed by 1,4-dioxane molecules in a bath conformation exceeds the stabilization energy of the clusters consisting of 1,4-dioxane molecules in a chair conformation. The clusters of 1,4-dioxane molecules in the bath conformation predominantly have a layered structure with an elementary unit composed of four 1,4-dioxane molecules. This structure is stabilized by CH...O bonds. It is revealed that the clusters formed by 1,4-dioxane molecules in the chair conformation are characterized by a chain association with dominant dipole-dipole interactions. The relative stability and geometry of the (Diox)n(H2O)m(n= 1-2,m= 1-6) complexes are determined. It is found that, at m>4, the relative stability of the (Diox)n(H2O)m complexes formed by 1,4-dioxane molecules in the bath conformation is higher than the relative stability of these complexes in the chair conformation. The average energy and the average length of the O(Diox)...H(W)-O(W) hydrogen bonds in the(Diox)n(H2O)m complexes composed of 1,4-dioxane molecules in the bath conformation are calculated to be -2.391 kcal/mol and 2.787 A, respectively. The average energy and the average length of the O(Diox)...H(W)-O(W) hydrogen bonds in the (Diox)n(H2O)m complexes formed by 1,4-dioxane molecules in the chair conformation are equal to -2.293 kcal/mol and 2.797 A, respectively
[ pdf ] . 
 20.	Buzko V.Y.,Sukhno I.V.,Kovaleva I.A.,Panuyshkin V.T.,Konshin V.V.
Characteristics of Spin-Spin Relaxation in the Acetic Acid-Water Binary System
Russian Journal of Physical Chemistry, 79 (2005) 1996-2002
The magnetic proton spin-spin relaxation method was used to study the acetic acid-water binary system at 291 and 298 K. The concentration dependence of the spin-spin proton relaxation rate was found to be nonmonotonic. It was established that, over the entire acetic acid concentration range covered, the structure of the binary mixture was more stable than that of pure water due to the formation of heterosolvates accompanied by hydrophobic and hydrophilic effects. Modeling associative equilibria made it possible to determine the compositions of the heterosolvates involved and to calculate the stability constants (expressed in mole fractions) and the relaxation efficiency coefficients for the heterosolvates and associates
[ pdf ] . 
 21.	Buzko V.Y,,Sukhno I.V.,Buzko M.B.,Subbotina J.O.
Ab Initio and DFT Study of Y(3+) Hydration
International Journal of Quantum Chemistry, 106 (2006) 2236-2244
An Ab initio study of the molecular geometry and stability of Y(H2O)n(3+) (n=1-10) clusters on RHF and MP2 levels is reported. The results obtained indicate that, in aqueous solutions, the Y(3+) ion is primarily 8-coordinate. The most popular DFT functionals were tested to calculate the dimensions of the Y(H2O)8(3+) aqua ion. It was found that SVWN5, SPL, BHandH, B3P86 and PBE1PBE functionals give the closest results to experimental Y-O distance
[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 8 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from Julia Olegovna Subbotina.

TOSLab, Urals State Technical University, Mira Str. 19, 62

Dear Sir/Madam,
I am writing to you to apply for the travel award for the V.A. Fock School for Quantum and Computational Chemistry attendance. Please find below the short description of my research experience. 
My undergraduate and graduate studies were concentrated on the medical chemistry and rational drug design based on computational modeling complimented by the experimental organic synthesis. Resulting masterвЂ™s thesis was on the spectroscopic and quantum mechanical studies of 8-quinolinethioles known to be important model system for modeling anti-malarial activity. 
My interest to the chemistry of heterocyclic compounds was a premise to my doctoral study at the joint program of the Department for the Technology of Organic Synthesis of the State Technical University and Karl-Franzenz University of Graz (Austria) as a recipient of prestigious fellowship from Austrian Government. The general purpose of this work was the investigation of the scope and limitations of heteroelectrocyclic mechanism, so-called pseudopericyclic mechanism, for cyclization of different heterocumulenes. This type of reaction can be found at the different processes proceeding in the heteroelectrocyclic chemistry, such as Dimroth and Cornforth rearrangements of heterocycles or 1,4-, 1,5-, 1,6-, 1,7- electrocyclic reactions of the different diazo compounds, azides, ketenes, allenes, nitrile ylides and nirile imines. The key step for this reaction is formation of new Пѓ-bond from electrons other than ones of ПЂ-system. That is the most important factor by which the heteroelectrocyclic reactions and classical electrocyclic processes can be distinguished. To resolve this question the NBO approach was applied. Besides that the aromaticy of located transition states based on magnetic prosperities of systems (NICS, anisotropy of magnetic sensibilities) was investigated. The new criteria of aromaticy - ACID (Anisotropy of Induced Current Density), introduced by Dr. R. Herges, was also involved in study. The most significant results of my Ph.D. studies were published in the Chemistry of Heterocyclic Compounds, Russian Chemical Bulletin, International Journal of Quantum Chemistry and European Journal of Organic Chemistry. 
As a next important step in study I am willing to focus on the examples of pseudopericyclic cycloadditions. The DFT study for one of them - cycloaddition reaction of isothiocyanates with diazoazoles to 4-imino-4H-imidazo(pyrazolo)][5,1-d]-[1,2,3,5]thiatriazines will be presented at this conference. 
A copy of my full CV, list of publications and names of my scientific references can be requested.
Sincerely, 
Julia O. Subbotina 

Curriculum vitae	
of	
Julia Subbotina 	
Personal data 	
Birthplace:	Chelyabinsk	
Birthdate:	20.05.1977	
Sex:	Female	
Citizenship:	Russian federation	
Education and Degrees 	
MSc from	The Chelyabinsk State University, Chemistry Department in 1999	
	Supervisor: Dr. Kim D.G.	
	Title: Synthesis and properties of S-alkenyl substitutes of 8-quinolinethioles. 	
	Mark: Excellent	
PhD from	Urals State Technical University, Chemistry Department, The Technology of Organic Synthesis Laboratory in 2005	
	Supervisor: Prof. Dr. Bakulev V.A.	
	Title: Electrocyclic reactions of conjugated heterocumulenes: hetero-electrocyclic mechanism 	
Experience 	
	*2006 - now Instructor/Lecturer: The Chelyabinsk State University, Chelyabinsk, Russia, In this position I am responsible for the Organic Chemistry Colloquiums and Organic Synthesis Practicum. *1999 - 2005 Graduate Student, TOSlab, The Urals State Technical University. (research advisor: Prof. Dr. Bakulev V.A. Computational study of mechanisms for Dimroth and Cornforth rearrangements of heterocycles. Modeling of 1,4-, 1,5-, 1,6-, 1,7- electrocyclic reactions of the different diazo compounds, azides, ketenes, allenes, nitrile ylides and nirile imines. The study o f the mechanism for different cycloaddition reactionsof heteroatomic pi-systems. Used methodology: DFT, ab initio, semi-empirical, NMR calculations, AIM, NBO, ACID. *2001- now Junior Scientist: The Urals State Technical University, Ekaterinburg, Russia, In this position I was taking the part in the next team research projects: - Grant the Russian Foundation for Basic Research (02-03-96421-р2002урал_а) "Heterocyclization reactions of diazo compounds and nitrile ylides". -CDRF Grant (RC1-2393-EK-02 "Theory and Application of Heteroelectrocyclic Reactions in Organic Synthesis". - Grant the Russian Foundation for Basic Research (98-03-33045-а) "N-amino-, -oxi-, sulfo diazo acethamides - synthesis and heterocyclization reactions." - Grant of the Russian Ministry of Education and Science (#558) *2002- 2004 Visiting Scientist: Karl-Franzens University, Graz, Austria. (research advisor: Prof. Dr. W. Fabian). Ab initio and DFT study of the mechanism of pyranone - pyridone ring-opening/rearrangement reactions. Modeling of the influence of the media on the reaction direction. Estimation of the strength for the resonance-assisted intramolecular hydrogen bond (RAHB). Differential scanning calorimetry experiment for the thermodynamic study of the rearrangement. *1999- 2003 Database Manager: TOSLab, The Urals State Technical University, Ekaterinburg, Russia I was responsible for the compounds databases managing for the TOSLab (ISISbase). *1994 - 1999 Undergraduate Research: The Chelyabinsk State University, (research advisor: Prof. Dr. Kim D.G.). The specialization area: medical chemistry. Synthesis and properties of S-alkenyl substitutes of 8-quinolinethioles. Quantum chemical study of the reaction activity for different quinolinethioles derivatives and their conformational analysis. The study of hydrogen bonding in the range of S-alkenyl substitutes of 8-quinolinethioles.	
Research Interests 	
	As a next important step in study I am willing to focus on the examples of pseudopericyclic cycloadditions. One of them is the cycloaddition reaction of isothiocyanates with diazoazoles to 4-imino-4H-imidazo(pyrazolo)5,1-d-1,2,3,5thiatriazines seems to have the this unusual mechanism.	
Research Advances 	
Number of Publications:	9 articles	
	My work was focused on discovering of the scope and limitations of heteroelectrocyclic reactions (so-called pseudopericyclic reactions), and was done to rationalize the relationship with other types of pericyclic reactions. The required structural and electronic prerequisites for this mechanism is a set of orthogonal non-bonding orbitals at the terminal positions of polyenes X-(CH)n-Y, where X is an atom bearing a lone pair of electrons and Y is unsaturated group with a vacant sigma orbital. This interection results into the low activation barrier for pseudopericyclic reactions. Noted assumption stems from the data of several precisely studied examples of 1,4-, 1,5- and 1,6- pseudopericyclic cyclizations , where the number n of methine groups was 2-4. As we have shown , for reactions of polyenic systems with two orbital disconnections where n=5 (1,7-dipolar cyclization of 1-diazo-2,4-pentadiene and its heteroanalogues)even when the starting heterocumulenes have a planar conformation reaction , reaction occurs through the classical electrocyclization pathway. The geometry of the cyclic product, planar vs. out-of-plane distorted, was found to be an additional factor restricting the possibility of pseudopericyclic reactions. It was also shown that the pseudopericyclic mechanism of pyridone ring-opening/rearrangement reactions, which usually has a low activation energy was not preffered and concurred with other type of reactions, such as Sn2 mechanism.	
Office Address 	
	Urals State Technical University Chemistry Department TOSLab, Mira 19, Ekaterinburg, 620002, Russia, +7(343)3754818, +7(343)3754135, julia_subbotina@mail.ru	

List of Publications
 1.	1. J. О. Subbotina, W. M. F. Fabian, R. Herges, V. A. Bakulev.
1,7-Cyclization of 1-diazo-2,4-pentadiene and its heteroanalogues: A DFT study.
Int. J. Quant. Chem., (2006) 2229-2235

[ pdf ] . 
 2.	3. J. О. Subbotina, W. M. F. Fabian, E. V. Tarasov, N. N. Volkova, V. A. Bakulev. 
Synthetic and theoretical aspects of new Dimroth rearrangement of 6-amino-pyran-2-ones to 6-hydroxy-pyridin-2-ones via carbamoyl-ketenes.
Eur. J. Org. Chem. 2005 (14), P. 2914-2923, () 

[ pdf ] . 
 3.	4. Yu. Yu. Morzherin, Yu. O. Subbotina, Yu. I. Nein, M. Yu. Kolobov, V. A. Bakulev.
Synthesis and heteroelectrocyclization of unsymmetrically substituted diazomalonamides.
Russian Chemical Bulletin. Engl. Ed. 2004( 6), P. 1305-1310., () 

[ ] . 
 4.	2. Buzko V.Y., Sukhno I.V., Buzko M.B., Subbotina J.O. 
Ab Initio and DFT Study of Y(3+) Hydration.
Int. J. Quant. Chem. 2006 (10), P.2236-2244., () 

[ ] . 
 5.	5. V. A. Bakulev, J. О. Subbotina, W. M. F. Fabian.
Pericyclic and pseudopericyclic mechanisms for the cyclization of 1,3,5-hexatrien-1-one and its aza analogue. 
Khim. Geterotsikl. Soedin. 2003, (11), P. 1707-1721., () 

[ ] . 
 6.	6. D. G. Kim, P. M. Arslambekov, Yu. O. Subbotina, A. V. Belik.
Synthesis and properties of s-alkenyl substitutes of 8-quinolinethioles.
Khim. Geterotsikl. Soedin. 1999, (11), P. 1519-1522., () 

[ ] . 

On the basis of the Advisors vote this Application received the overall mark 10 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from Andrey Borisovitch Sharapov.

DFT calculations, pseudopotential theory, electronic structure of molecules, clusters and solids

My name is Andrey Sharapov and at the moment I am a Master student at Saint-Petersburg University, Department of Quantum mechanics. My main area of study is the solid-state theory and closely related fields. But to be more specific I will describe in details my focus of interest in a few following paragraphs as well as some points and reasons to explain my career plans and goals. I will start with my bachelor work and its results and continue by introducing my further research project as well as its purposes. During my bachelor studies I was occupied by a calculation of partial densities of states of lithium in lithium fluoride. Research in this area was stimulated by the head of department of electronics of solid state body Shoulakov A.S. In his experiments new unknown features of X-ray absorption spectrum were measured which begot some perplexity in scientific groups. After some time my scientific advisor appointed me to conduct some research and "crack the riddle". For the purpose of investigation he provided me with a simulation code CASTEP which I ought to study and perform special calculation to prove the existence of a new effect or claim the measurements to be bad-conducted or conducted in inappropriate conditions. Unfortunately, the results obtained did not prove the consistence of our hypothesis but they incited a new idea to be embodied. The reason of unproductive results was not connected to some mistake in programming or something but to the theoretical level on which calculations were performed. Pseudopotential calculations on which CASTEP is based were not satisfied for our investigation because the behavior of crystal wavefunction in the core region was needed. It means that some aspects both theoretical and calculating needed to be improved. On the basis of what is written above we undertook a new investigation based work of full professor of our department Abarenkov I.V. whose works gave us the main idea of an exact reconstruction of crystal wavefunction of pseudo one. This work will have to be a brand-new one and provided us with the most advantageous tool for calculations of properties where the behavior of wavefunction in the core region is important. It means that our method will overreach ones of PAW method. Research is sponsored by RFFI (Russian Fund of Fundamental Investigations). For the reason of being busy, my advisor totally charged me with this work and provided me with special session. Besides this work, during the ninth semester I was occupied by calculation of potential well of BaF molecule in argon lattice. This topic of research was given to me by Professor Kozlov from the Institute of Nuclear Physics in Gatchina and the results are going to be published. 

Curriculum vitae	
of	
Andrey Sharapov 	
Personal data 	
Birthplace:	Kirov	
Birthdate:	19.11.1983.	
Sex:	Male	
Citizenship:	russian	
Education and Degrees 	
BSc from	Saint-Petersburg State University in 2005	
	Supervisor: Tupitsyn I.I.	
	Title: Electronic structure and X-ray spectra of Li in metallic lithium, LiF and LiC6.	
	Mark: 5	
Research Interests 	
	I am now occupied by the calculation of X-ray transition probabilities within the frame work of PAW method proposed by Blochl.The next stage of calculations will imply a use of new pseudo potential and reconstruction technique proposed by Abarankov and Tupitsyn in their work: A new separable potential operator for representing a chemical bond and other applications (JOURNAL OF CHEMICAL PHYSICS VOLUME 115, NUMBER 4, 22 JULY 2001).	
Research Advances 	
Number of Publications:	0	
	Calculations of potential well of BaF molecule in the argon matrix were perform in the fall semester.This work was fulfilled for professor Kozlov, Institute of Nuclear Physics, Gatchina.	
Office Address 	
	DFT calculations,pseudo potential theory, electronic structure of molecules,clusters and solids, Botanichekaya 64/2, Saint-Petersburg, 198504, Russia, +79112872531, +79112872531, sharapov_andrey@mail.ru	

List of Publications
 1.	Sharapov A.B.
Electronic structure and X-ray spectra of Li in metallic lithium, LiF and LiC6.
, () 
my bachelor diploma
[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 11 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from Bart Verberck.

Department of Physics, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium

PERSONAL Date of birth: March 28th, 1979 Place of birth: Antwerp, Belgium Nationality: Belgian EDUCATION Ph. D. in Physics, University of Antwerp, May 13th, 2005 promoter: Prof. Dr. K.H. Michel ORAL PRESENTATIONS - Liege, Belgium, 05.06.2002 - Saint-Petersburg, Russia, 30.06.2003 - Saint-Petersburg, Russia, 27.06.2005 - Lille, France, 31.08.2005 - Moscow, Russia, 29.12.2005 POSTER PRESENTATIONS - Brussels, Belgium, 24.09.2001 - Namur, Belgium, 27–29.06.2002 - Chemnitz, Germany, 26.08–06.09.2002 - Ghent, Belgium, 27–28.05.2003 - Trieste, Italy, 22–25.09.2003 - Brussels, Belgium, 22.10.2003 - Kirchberg, Austria, 06–13.03.2004 - Mons, Belgium, 25–26.05.2004 - Český Krumlov, Czech Republic, 27.09–01.10.2005 - Houffalize, Belgium, 10–13.10.2005 - Brussels, Belgium, 19.10.2005 - Leiden, The Netherlands, 28.04.2006 SCIENTIFIC MERITS - First prize 14th Flemish Chemistry Olympiad, 1997 - Participation 29th International Chemistry Olympiad, Montreal, Canada, 1997 - Award for scientific activity and the best presentation among the young scientists of the paper entitled “Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60”, 6th Biennial International Workshop “Fullerenes and Atomic Clusters”, Saint-Petersburg, Russia, 30.06.2003 - Second prize of the contest for the best oral presentation for the presentation on “The crystal field of C60 molecules in carbon nanotube”, Congrès Général de la Société Française de Physique et de la Belgian Physical Society, Lille, France, 31.08.2005 PUBLICATIONS - K.H. Michel, A.V. Nikolaev, and B. Verberck, AIP Conference Proceedings 591, 462 (2001). - B. Verberck, K.H. Michel, and A.V. Nikolaev, J. Chem. Phys. 116, 10462 (2002). - B. Verberck, A.V. Nikolaev, and K.H. Michel, Phys. Rev. B 66, 165425 (2002). - B. Verberck, A.V. Nikolaev, and K.H. Michel, Jnl. of Electron Spectroscopy and Related Phen. 129, 133 (2003). - B. Verberck, A.V. Nikolaev, and K.H. Michel, Fuller. Nanotub. Car. N. 12, 243 (2004). - B. Verberck, V.N. Popov, A.V. Nikolaev, and D. Lamoen, J. Chem. Phys. 121, 321 (2004). - B. Verberck, A.V. Nikolaev, and K.H. Michel, AIP Conference Proceedings 723, 339 (2004). - B. Verberck, A.V. Nikolaev, and K.H. Michel, Phys. Rev. B 71, 165117 (2005). - K.H. Michel, B. Verberck, and A.V. Nikolaev, AIP Conference Proceedings 786, 69 (2005). - K.H. Michel, B. Verberck, and A.V. Nikolaev, Phys. Rev. Lett. 95, 185506 (2005). - K.H. Michel, B. Verberck, and A.V. Nikolaev, Eur. Phys. J. B 48, 113 (2005). - B. Verberck, K.H. Michel, and A.V. Nikolaev, Physicalia Mag. 27, 365 (2005). - A.V. Nikolaev and B. Verberck, in Carbon-Based Magnetism, edited by T. Makarova and F. Palacio (Elsevier, Amsterdam, 2006), p. 245. - B. Verberck, K.H. Michel, and A.V. Nikolaev, Fuller. Nanotub. Car. N., in press (2006). - B. Verberck and K.H. Michel, submitted to Phys. Rev. B (2006). 

Curriculum vitae	
of	
Bart Verberck 	
Personal data 	
Birthplace:	Antwerp	
Birthdate:	28.03.1979	
Sex:	Male	
Citizenship:	Belgian	
Education and Degrees 	
BSc from	University of Antwerp in 1999	
	Supervisor: 	
	Title: 	
	Mark: great distinction	
MSc from	University of Antwerp in 2001	
	Supervisor: Prof. Dr. K.H. Michel	
	Title: Structure of AC60 alkali fullerides and C60 fullerite	
	Mark: greatest distinction	
PhD from	University of Antwerp in 2005	
	Supervisor: Prof. Dr. K.H. Michel	
	Title: Structural properties of alkali fullerides and peapods A theoretical study of structure-determining mechanisms in polymerised AC60 and (C60)n@SWCNT	
Other Education	LANGUAGE COURSES - September 1994 - June 1995 (120h), Japanese, level 1, LBC Antwerp, Belgium - September 1995 - June 1996 (120h), Japanese, level 2, LBC Antwerp, Belgium - October - December 2001 (30h), German, level 1, University of Antwerp, Belgium - February - May 2002 (30h), German, level 2, Univeristy of Antwerp, Belgium - September 2002 - June 2003 (120h), Russian, level 1.1, LBC Antwerp, Belgium - September 2003 - June 2004 (120h), Russian, level 1.2, LBC Antwerp, Belgium - September 2004 - June 2005 (120h), Russian, level 1.3, LBC Antwerp, Belgium OTHER - Music school (1986 - 1987, ..., 1996 - 1997, graduated, instrument: guitar) - Dactylography (1991 - 1992, ..., 1993 - 1994)	
Experience 	
	ORAL PRESENTATIONS - Liege, Belgium, 05.06.2002 - Saint-Petersburg, Russia, 30.06.2003 - Saint-Petersburg, Russia, 27.06.2005 - Lille, France, 31.08.2005 - Moscow, Russia, 29.12.2005 POSTER PRESENTATIONS - Brussels, Belgium, 24.09.2001 - Namur, Belgium, 27-29.06.2002 - Chemnitz, Germany, 26.08-06.09.2002 - Ghent, Belgium, 27-28.05.2003 - Trieste, Italy, 22-25.09.2003 - Brussels, Belgium, 22.10.2003 - Kirchberg, Austria, 06-13.03.2004 - Mons, Belgium, 25-26.05.2004 - ДЊeskГЅ Krumlov, Czech Republic, 27.09-01.10.2005 - Houffalize, Belgium, 10-13.10.2005 - Brussels, Belgium, 19.10.2005 - Leiden, The Netherlands, 28.04.2006 SCIENTIFIC MERITS - First prize 14th Flemish Chemistry Olympiad, 1997 - Participation 29th International Chemistry Olympiad, Montreal, Canada, 1997 - Award for scientific activity and the best presentation among the young scientists of the paper entitled "Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60", 6th Biennial International Workshop "Fullerenes and Atomic Clusters", Saint-Petersburg, Russia, 30.06.2003 - Second prize of the contest for the best oral presentation for the presentation on "The crystal field of C60 molecules in carbon nanotube", CongrГЁs GГ©nГ©ral de la SociГ©tГ© FranГ§aise de Physique et de la Belgian Physical Society, Lille, France, 31.08.2005	
Research Interests 	
	- molecular crystals from fullerenes - nanotubes - peapods	
Research Advances 	
Number of Publications:	14	
	- microscopic theory for distinct phases of AC60 alkali fullerides (A = K, Rb, Cs) - theoretical model for the structural and the metal-insulator transition in polymerised KC60 - investigation of the formation of quadrupolar moments on charged C60 monomers in KC60 and RbC60 - investigation of the orientation of C60 and C70 fullerene molecules inside carbon nanotubes - dynamical properties of C60 fullerene molecules inside carbon nanotubes - explanation of the splitting of the Raman A2g mode of C60 fullerene molecules inside carbon nanotubes	
Office Address 	
	Department of Physics University of Antwerp Groenenborgerlaan 171 2020 Antwerp Belgium tel.: + 32 (0) 3 265 36 60 fax: + 32 (0) 3 265 35 42 e-mail: bart.verberck@ua.ac.be	

List of Publications
 1.	B. Verberck, K.H. Michel, and A.V. Nikolaev
Crystal structures of polymerized fullerides AC60, A = K, Rb, Cs and alkali-mediated interactions 
Journal of Chemical Physics, 116 (2002) 10462-10474

[ ] . 
 2.	B. Verberck, A.V. Nikolaev, and K.H. Michel
Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC60 
Physical Review B, 66 (2002) 165425--1-14

[ ] . 
 3.	B. Verberck, V.N. Popov, A.V. Nikolaev, and D. Lamoen
Valence electronic charge density of distorted C60- monomers in polymerized KC60 and RbC60 
Journal of Chemical Physics, 121 (2004) 321-327

[ ] . 
 4.	B. Verberck, A.V. Nikolaev, and K.H. Michel
Orientational charge density waves and the metal-insulator transition in polymerized KC60 
Physical Review B, 71 (2005) 165117--1-11

[ ] . 
 5.	K.H. Michel, B. Verberck, and A.V. Nikolaev
Anisotropic packing and one-dimensional fluctuations of C60 molecules in carbon nanotubes 
Physical Review Letters, 95 (2005) 185506--1-4

[ ] . 
 6.	K.H. Michel, B. Verberck, and A.V. Nikolaev
Nanotube field and one-dimensional fluctuations of C60 molecules in carbon nanotubes
European Physical Journal B, 48 (2005) 113-124

[ ] . 
 7.	A.V. Nikolaev and B. Verberck
Diamagnetism of diamond and graphite
, (2006) 245-278

[ ] . 

On the basis of the Advisors vote this Application received the overall mark 8 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from Inna Alexeevna Kovaleva.

Kuban State University, Russia

My scientific fields are
The quantum-chemistry (ab initio,semiempirical,DFT,MM; Software: Gaussian,ADF, HyperChem, Gamess, Q-Chem, CAChe) calculations of the properties and states of: 
 •	aqueous-organic systems 
 •	aqua ions of rare-earth elements, actinides and alkali-earth elements 
The study of f-element complexation features with hydrochemically and biologically important ligands (carboxylic, amino-, polyhydroxy-, humic acids): 
 •	the coordination chemistry of rare-earth elements with carboxylic acids and their derivatives 
 •	the study of solvation state of rare-earth element ions in aqueous -organic mixtures by magnetic resonance methods (NMR, ESR) 
 •	the problems of chemical experiment data interpretation at study complex formation and solvation in multicomponent systems 
The study of interspecies interactions in multicomponent liquid systems (aqueous-organic solvents): 
 •	the study of structure and microdynamics of water-dipolar aprotic systems, water-monocarboxylic acid systems by proton spin-spin relaxation method 
 •	the combined study of structure of aqueous-organic systems by classical physical-chemical methods (potentiometry,conductance-measuring method,refractometry,densitometry,viscometry)

Curriculum vitae	
of	
Inna Kovaleva 	
Personal data 	
Birthplace:	Krasnodar, Russia	
Birthdate:	19.05.1981	
Sex:	Female	
Citizenship:	Russia	
Education and Degrees 	
MSc from	Chemistry Department, Inorganic Chemistry, Kuban State University, Russia in 2003	
	Supervisor: Dr. Igor Sukhno	
	Title: The study of water-formamide, water-monocarboxylic acids (HCOOH, CH3COOH) systems by proton spin-spin relaxation method	
	Mark: excellent	
Experience 	
	1)2003 Specialist of Chemistry, Kuban State University, Russia; 2)2003-up to now I am a post-graduate student, Kuban State University, Russia	
Research Interests 	
	1)The quantum-chemistry (ab initio,semiempirical,DFT,MM; Software: Gaussian,ADF, HyperChem, Gamess, Q-Chem, CAChe) calculations of the properties and states of: a)aqueous-organic systems; b)aqua ions of rare-earth elements, actinides and alkali-earth elements. 2)The study of f-element complexation features with hydrochemically and biologically important ligands (carboxylic, amino-, polyhydroxy-, humic acids): a)the coordination chemistry of rare-earth elements with carboxylic acids and their derivatives; b)the study of solvation state of rare-earth element ions in aqueous -organic mixtures by magnetic resonance methods (NMR, ESR); c)the problems of chemical experiment data interpretation at study complex formation and solvation in multicomponent systems. 3)The study of interspecies interactions in multicomponent liquid systems (aqueous-organic solvents): a)the study of structure and microdynamics of water-dipolar aprotic systems, water-monocarboxylic acid systems by proton spin-spin relaxation method; b)the combined study of structure of aqueous-organic systems by classical physical-chemical methods (potentiometry,conductance-measuring method,refractometry,densitometry,viscometry)	
Research Advances 	
Number of Publications:	62	
	1)more than 60 scientific publications, including 7 papers (the papers publication-list is here http://public.kubsu.ru/aquasolsoft/index.files/publications.htm)(Journal of Structural Chemistry, Russian Journal of General Chemistry, Russian Journal of Physical Chemistry, Ukrainian Chemistry Journal) and 6 computer program's patents; 2)2003-2005 I was the participant of the Russian Foundation for Basic Research (grant 03-03-32296a); 3)2005-2006 I was a possessor of Russia President Grant for post-graduate students; 4)2004-2005 and 2005-2006 I was a possessor of Kuban Administration Governor Grants for post-graduate students; 5)2006 I am a possessor of Deripaska Charity Foundation Grant for post-graduate students; 6)2006 I am a possessor of IUPAC (International Union of Pure and Applied Chemistry) Grant for participation in 12th International Symposium on Solubility Phenomena and Related Equilibrium Processes (Germany)	
Office Address 	
	Kuban State University, Stavropolskaya 149, Krasnodar, 350040, Russia, +78612199574, +78612199517, Sukhno@chem.kubsu.ru	

List of Publications
 1.	Sukhno I.V., Panuyshkin V.T., Buzko V.Y., Dzhioev T.E., Kovaleva I.A.
Some structural peculiarities of binary HCOOH-H2O mixtures by proton spin-spin relaxation data
Russian Journal of Structural Chemistry, 44 (2003) 748-750
The structure of the formic acid-water system was studied by proton spin-spin relaxation at 298 K. The simplest compositions of the heterosolvates were determined.
[ pdf ] . 
 2.	Sukhno I.V., Panuyshkin V.T., Buzko V.Y., Dzhioev T.E., Kovaleva I.A.
Solvates in the formamide - water system by proton magnetic relaxation data
Russian Journal of Physical Chemistry, 77 (2003) 1615-1620
The formamide-water system was studied by the proton spin-spin relaxation method at 298K (5 MHz, the Carr-Purcell-Meiboom-Gill method). The concentration dependences of the proton spin-spin relaxation rate and the amplitude of the NMR signal of the formamide - water system at 298 K were investigated. The non-monotone character of the above dependences and the presence of the extreme points were revealed. It appears to be connected with the change of the life time tau-B of the formamide and water molecules in solvation spheres. The intensive destruction of the liquid water structure by the formamide molecules up to 0.5 mole fraction of formamide was supposed. The maximum of the structure disorder of both components was within 0.25 to 0.40 mole fraction of formamide. The calculations of the solvate compositions were performed by the mathematical modelling method according to the CPESSP program (Y. Salnikov, Kazan University, Russia). The compositions of the heterosolvates were determined. The stability constants within the mole-fraction scale, the molar coefficients of the relaxation effectiveness and the molar amplitudes of 1H NMR signal of the heterosolvates were calculated. The results obtained can serve as evidence in support of our contention, that the structure of the formamide-water system in the concentration range under study is mainly determined by monomeric heterosolvates.
[ pdf ] . 
 3.	Sukhno I.V., Buzko V.Y., Panuyshkin V.T., Kovaleva I.A.
Some structural peculiarities of binary formamide-water mixtures by proton spin-spin relaxation data
Russian Journal of Structural Chemistry, 45 (2004) 747-749
The formamide-water system was studied by the proton spin-spin relaxation method at 298K (5 MHz, the CPMG method). The concentration dependences of the proton spin-spin relaxation rate and the amplitude of the NMR signal of the formamide - water system at 298 K were investigated. The non-monotone character of the above dependences and the presence of the extreme points were revealed. The intensive destruction of the liquid water structure by the formamide molecules up to 0.5 mole fraction of formamide was supposed. The maximum of the structure disorder of both components was within 0.25 to 0.40 mole fraction of formamide. The compositions of the heterosolvates were determined. The stability constants within the mole-fraction scale, the molar coefficients of the relaxation effectiveness and the molar amplitudes of 1H NMR signal of the heterosolvates were calculated.
[ pdf ] . 
 4.	Sukhno I.V., Buzko V.Y., Panuyshkin V.T., Kovaleva I.A., Konshin V.V.
Structure of binary acetic acid-water mixtures by proton spin-spin relaxation data at 298 K
Ukrainian Chemistry Journal, 70 (2004) 103-105
The acetic acid -water system was studied by the proton spin-spin relaxation method at 298K (5 MHz, the CPMG method). The concentration dependences of the proton spin-spin relaxation rate at 298 K were investigated. The non-monotone character of the above dependences and the presence of the extreme points were revealed. The compositions of the heterosolvates were determined. The stability constants within the mole-fraction scale and the molar coefficients of the relaxation effectiveness of the heterosolvates were calculated by CPESSP program.
[ pdf ] . 
 5.	Sukhno I.V., Buzko V.Y., Kovaleva I.A., Panuyshkin V.T.
The characteristics of heteroassociates in water-N,N-dimethylformamide system by proton spin-spin relaxation data, refractometry, densimetry and acoustical spectroscopy
Russian Journal of General Chemistry, 75 (2005) 1435-1438
The proton spin-spin relaxation data (296 K), refractometry data (298 K), densimetry data (293 K) and acoustical spectroscopy data (293 K) of N,N- dimethylformamide-water system were analyzed by simulation method of associative equilibrium. The coordinated scheme of heteroassociative equilibrium in N,N- dimethylformamide-water system was found. The compositions of heterosolvates were determined. The mole-fraction scale stability constants, the molar coefficients of the relaxation effectiveness, the limit refractive indexes, the limit transsonic speeds and the limit densities of the heterosolvates were calculated.
[ pdf ] . 
 6.	Buzko V.Y., Sukhno I.V., Kovaleva I.A., Panuyshkin V.T.
Semiempirical PM3 Calculations of the Stability and Structure of 1,4-Dioxane-Water Clusters
Russian Journal of Physical Chemistry, 79 (2005) 1618-1626
The geometry and relative stability of 1,4-dioxane molecular clusters (Diox)n (n= 1-10) are calculated using the PM3 quantum-chemical method.
[ pdf ] . 
 7.	Buzko V.Y., Sukhno I.V., Kovaleva I.A., Panuyshkin V.T., Konshin V.V.
Characteristics of Spin-Spin Relaxation in the Acetic Acid-Water Binary System
Russian Journal of Physical Chemistry, 79 (2005) 1996-2002
The magnetic proton spin-spin relaxation method was used to study the acetic acid-water binary system at 291 and 298 K. The concentration dependence of the spin-spin proton relaxation rate was found to be nonmonotonic. It was established that, over the entire acetic acid concentration range covered, the structure of the binary mixture was more stable than that of pure water due to the formation of heterosolvates accompanied by hydrophobic and hydrophilic effects. Modeling associative equilibria made it possible to determine the compositions of the heterosolvates involved and to calculate the stability constants (expressed in mole fractions)and the relaxation efficiency coefficients for the heterosolvates and associates.
[ pdf ] . 
 8.	Sukhno I.V., Panushkin V.T., Buzko V.Y., Kovaleva I.A., Dzhioev T.E.
The investigation of hydration effects in monocarboxylic acid - water systems.
, (2002) 108
Hydration of formic, acetic, propionic and n-butyric acid was investigated by molecular mechanic calculations MM+ HyperChem 5.2 and 1H NMR-relaxation.
[ pdf ] . 
 9.	Sukhno I.V., Panushkin V.T., Buzko V.Y., Kovaleva I.A., Dzhioev T.E.
The investigation of hydration effects in monocarboxylic acid - water systems
, (2002) 108
Hydration of formic, acetic, propionic and n-butyric acid was investigated by molecular mechanic calculations MM+ HyperChem 5.2 and 1H NMR-relaxation.
[ pdf ] . 
 10.	Sukhno I.V., Buzko V.Y., Kovaleva I.A.
The compositions of geterosolvates formed in the formamide-water system
, (2003) 116
Hydration of formamide was investigated by molecular mechanic calculations MM+ HyperChem 5.2 and 1H NMR-relaxation.
[ pdf ] . 
 11.	Sukhno I.V., Buzko V.Y., Kovaleva I.A.
The compositions of geterosolvates formed in the formamide-water system
, (2003) 116
Hydration of formamide was investigated by molecular mechanic calculations MM+ HyperChem 5.2 and 1H NMR-relaxation.
[ pdf ] . 
 12.	Buzko V.Y., Sukhno I.V., Kashaev D.V., Kovaleva I.A.
Ab initio study of formic acid-water cluster and acetic acid-water (1:1, 1:2, 1:3) complexes
, (2004) 94
Hartee-Fock (HF) and MP2 level ab initio investigation of the hydrogen bonded formic acid-water cluster has been performed.
[ pdf ] . 
 13.	Buzko V., Sukhno I., Kovaleva I., Kashaev D.
The influence of temperature and background electrolytes on magnetic-relaxation characteristics of paramagnetic 3d-element ions
, (2005) 68
The influence of temperature and background electrolytes on magnetic-relaxation characteristics of paramagnetic 3d-element ions were investigated
[ pdf ] . 
 14.	Sukhno I.V., Panuyshkin V.T., Buzko V.Y., Dzhioev T.E.,Kovaleva I.A.
Some structural peculiarities of binary HCOOH-H2O mixtures by proton spin-spin relaxation data
Russian Journal of Structural Chemistry, 44 (2003) 748-750
The structure of the formic acid-water system was studied by proton spin-spin relaxation at 298 K. The simplest compositions of the heterosolvates were determined
[ pdf ] . 
 15.	Sukhno I.V., Panuyshkin V.T., Buzko V.Y., Dzhioev T.E., Kovaleva I.A.
Solvates in the formamide - water system by proton magnetic relaxation data
Russian Journal of Physical Chemistry, 77 (2003) 1615-1620
The formamide-water system was studied by the proton spin-spin relaxation method at 298K (5 MHz, the Carr-Purcell-Meiboom-Gill method). The concentration dependences of the proton spin-spin relaxation rate and the amplitude of the 1H NMR signal of the formamide - water system at 298 K were investigated. The non-monotone character of the above dependences and the presence of the extreme points were revealed. It appears to be connected with the change of the life time tau-B of the formamide and water molecules in solvation spheres. The intensive destruction of the liquid water structure by the formamide molecules up to 0.5 mole fraction of formamide was supposed. The maximum of the structure disorder of both components was within 0.25 to 0.40 mole fraction of formamide. The calculations of the solvate compositions were performed by the mathematical modelling method according to the CPESSP program (Complex formation Parameters of Equilibrium in Solution with Solid Phases, Y. Salnikov, Kazan University, Russia). The compositions of the heterosolvates were determined. The stability constants within the mole-fraction scale, the molar coefficients of the relaxation effectiveness and the molar amplitudes of 1H NMR signal of the heterosolvates were calculated. The results obtained can serve as evidence in support of our contention, that the structure of the formamide-water system in the concentration range under study is mainly determined by monomeric heterosolvates
[ pdf ] . 
 16.	Sukhno I.V., Buzko V.Y., Panuyshkin V.T., Kovaleva I.A.
Some structural peculiarities of binary formamide-water mixtures by proton spin-spin relaxation data
Russian Journal of Structural Chemistry, 45 (2004) 747-749
The formamide-water system was studied by the proton spin-spin relaxation method at 298K (5 MHz, the CPMG). The concentration dependences of the proton spin-spin relaxation rate of the formamide - water system at 298 K were investigated. The compositions of the heterosolvates were determined. The stability constants within the mole-fraction scale and the molar coefficients of the relaxation effectiveness signal of the heterosolvates were calculated
[ pdf ] . 
 17.	Sukhno I.V., Buzko V.Y., Panuyshkin V.T., Kovaleva I.A., Konshin V.V.
Structure of binary acetic acid-water mixtures by proton spin-spin relaxation data at 298 K
Ukrainian Chemistry Journal, 70 (2004) 103-105
The magnetic proton spin-spin relaxation method was used to study the acetic acid-water binary system at 298 K. The concentration dependence of the spin-spin proton relaxation rate was found to be nonmonotonic. It was established that, over the entire acetic acid concentration range covered, the structure of the binary mixture was more stable than that of pure water due to the formation of heterosolvates accompanied by hydrophobic and hydrophilic effects. Modeling associative equilibria made it possible to determine the compositions of the heterosolvates involved and to calculate the stability constants (expressed in mole fractions) and the relaxation efficiency coefficients for the heterosolvates and associates
[ pdf ] . 
 18.	Sukhno I.V., Buzko V.Y., Kovaleva I.A., Panuyshkin V.T.
The characteristics of heteroassociates in water-N,N-dimethylformamide system by proton spin-spin relaxation data, refractometry, densimetry and acoustical spectroscopy
Russian Journal of General Chemistry, 75 (2005) 1435-1438
The proton spin-spin relaxation data (296 K), refractometry data (298 K), densimetry data (293 K) and acoustical spectroscopy data (293 K) of N,N- dimethylformamide-water system were analyzed by simulation method of associative equilibrium. The coordinated scheme of heteroassociative equilibrium in N,N- dimethylformamide-water system was found. The compositions of heterosolvates were determined. The mole-fraction scale stability constants, the molar coefficients of the relaxation effectiveness, the limit refractive indexes, the limit ransonic speeds and the limit densities of the heterosolvates were calculated
[ pdf ] . 
 19.	Buzko V.Y., Sukhno I.V., Kovaleva I.A., Panuyshkin V.T.
Semiempirical PM3 Calculations of the Stability and Structure of 1,4-Dioxane-Water Clusters
Russian Journal of Physical Chemistry, 79 (2005) 1618-1626
The geometry and relative stability of 1,4-dioxane molecular clusters (Diox)n (n= 1-10) are calculated using the PM3 quantum-chemical method. It is established that the stabilization energy of the clusters formed by 1,4-dioxane molecules in a bath conformation exceeds the stabilization energy of the clusters consisting of 1,4-dioxane molecules in a chair conformation. The clusters of 1,4-dioxane molecules in the bath conformation predominantly have a layered structure with an elementary unit composed of four 1,4-dioxane molecules. This structure is stabilized by CH...O bonds. It is revealed that the clusters formed by 1,4-dioxane molecules in the chair conformation are characterized by a chain association with dominant dipole-dipole interactions. The relative stability and geometry of the (Diox)n(H2O)m(n= 1-2,m= 1-6) complexes are determined. It is found that, at m>4, the relative stability of the (Diox)n(H2O)m complexes formed by 1,4-dioxane molecules in the bath conformation is higher than the relative stability of these complexes in the chair conformation. The average energy and the average length of the O(Diox)...H(W)-O(W) hydrogen bonds in the(Diox)n(H2O)m complexes composed of 1,4-dioxane molecules in the bath conformation are calculated to be -2.391 kcal/mol and 2.787 A, respectively. The average energy and the average length of the O(Diox)...H(W)-O(W) hydrogen bonds in the (Diox)n(H2O)m complexes formed by 1,4-dioxane molecules in the chair conformation are equal to -2.293 kcal/mol and 2.797 A, respectively
[ pdf ] . 
 20.	Buzko V.Y., Sukhno I.V., Kovaleva I.A., Panuyshkin V.T., Konshin V.V.
Characteristics of Spin-Spin Relaxation in the Acetic Acid-Water Binary System
Russian Journal of Physical Chemistry, 79 (2005) 1996-2002
The magnetic proton spin-spin relaxation method was used to study the acetic acid-water binary system at 291 and 298 K. The concentration dependence of the spin-spin proton relaxation rate was found to be nonmonotonic. It was established that, over the entire acetic acid concentration range covered, the structure of the binary mixture was more stable than that of pure water due to the formation of heterosolvates accompanied by hydrophobic and hydrophilic effects. Modeling associative equilibria made it possible to determine the compositions of the heterosolvates involved and to calculate the stability constants (expressed in mole fractions) and the relaxation efficiency coefficients for the heterosolvates and associates
[ pdf ] . 
 21.	Sukhno I.V., Panushkin V.T., Buzko V.Y., Kovaleva I.A., Dzhioev T.E.
The investigation of hydration effects in monocarboxylic acid - water systems
, (2002) 108
The hydration of formic, acetic, propanoic and n-butyric acid was investigated by molecular mechanic calculations MM+ and proton spin-spin relaxation method
[ pdf ] . 
 22.	Sukhno I.V., Buzko V.Y., Kovaleva I.A.
The compositions of geterosolvates formed in the formamide-water system
, (2003) 116
The hydration of formamide was investigated by molecular mechanic calculations MM+ and proton spin-spin relaxation method
[ pdf ] . 
 23.	Buzko V.Y., Sukhno I.V., Kashaev D.V., Kovaleva I.A.
Ab initio study of formic acid-water cluster and acetic acid-water (1:1, 1:2, 1:3) complexes
, (2004) 94
Hartee-Fock and MP2 level ab initio investigation of the hydrogen bonded formic acid-water cluster has been performed
[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 10 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Anna Yurevna Golovacheva.

Laboratory of Molecular Structure and Quantum Mechanics, Department of Chemistry, Moscow State University 

Carbon nanotubes are the focus of the intense research in materials. However, experimental investigation of the structure and regioselectivity of the single modified nanotube is difficult. So in the absence thereof reliable experimental data quantum mechanics methods are only source of nanotube and its derivatives structure information. In this work analysis of the application of different quantum mechanics methods in study of relative stability prediction of fluorinated large-scale pi-electronic systems. РЎ24H12 molecule is object of the method analysis because of it pronounced pi-electronic systems. Investigation of the regioselectivity of the fluorination C24H12 molecule is carried out using methods PM3, Hartree-Fock method and density functional theory (B3LYP, LDA). Relative energy of different C24H12 fluoroderivatives, geometric data and charge on atoms are studied. For investigation of the dependence of basis size on results following basis set are used: STO-3G, 4-31G, 6-31G, 6-31G*. It is shown that usage of polarization function essentially influence on atomic charges and geometric structure of isomer. Geometric data of РЎ24H12 derivatives obtained by PM3 are in good agreement with results of B3LYP/6-31G* calculation. Study of the relative energy stability of fluorinated РЎ24H12 derivatives shows that the most stable isomer is structure with ortho-addition of fluorine. This is not depend on number of fluorine atom and on method used. Addition of the polarization function to basis set does not much influence on relative isomer energy and structure relaxation in Hartree-Fock approximation. PM3 method gives the same results as more sophisticated B3LYP/6-31G*, that shows its reliability for study of fluorination of the nanotube. So the PM3 method is used for study fluorinated (10, 0) nanotube properties. One of the results of this calculation show that the most preferable order of atoms of fluorine on nanotube surface is along the axis. The work is financially supported by the Russian Foundation for Basic Research (Grant No 04-03-33115) 

Curriculum vitae	
of	
Anna Golovacheva 	
Personal data 	
Birthplace:	Solntsevo	
Birthdate:	22.02.1983	
Sex:	Female	
Citizenship:	Russian Federation	
Education and Degrees 	
BSc from	Moscow State University in 2004	
	Supervisor: V.I.Pupyshev, A.V.Scherbinin	
	Title: Investigation of carbon nanotube electronic properties within pi-electronic Hamiltonian approach 	
	Mark: 5	
MSc from	Moscow State University in 2006	
	Supervisor: A.V.Scherbinin	
	Title: Study of regioselectivity of fluorination of carbon nanotube by quantum chemistry methods 	
	Mark: 5	
PhD from	in 	
	Supervisor: 	
	Title: 	
Other Education	none	
Experience 	
	2003-2004 teacher (experimental physics), liceum No1511 of MEPhI; 2003-2005 research assistant, Algodign; 2005-2006 senior laboratory assistant, IGIC RAS	
Research Interests 	
	Quantum cellular automata	
Research Advances 	
Number of Publications:	8	
	Two publication in international journals, six thesises for conferences	
Office Address 	
	Laboratory of Molecular Structure and Quantum Mechanics, Department of Chemistry, Moscow State University, Leninskie gory, Moscow, 119992, Russia, (495)939-22-86, (495) 932-8846, golovacheva@nm.ru	

List of Publications
 1.	Bogomolova A.Yu.(Golovacheva), Ermilov A.Yu., Scherbinin A.V. 
Potential curves of the Be2 molecule in cylinder-like cavities
Int. J. of Quantum Chem., 100 (2004) 581-588
Spatial confinement effects on the energy states of the beryllium atom and the electronic states of the beryllium dimer molecule are studied. Confinement effects are modeled by systems of point charges. Electronic structure calculations are carried out on the basis of the frozen core full configuration interaction method. Atomic states are treated within the even-tempered basis set 17s13p9d consisting of 110 primitive Gaussians. The valence and the Rydberg states of the spherically confined Be atom exhibit different behavior under the compression. Inversions of the atomic terms are discussed. The potential energy curves of the cylindrically confined Be2 molecule are calculated within the cc-pVTZ basis set. The employed cylindrical point charge environment model is shown to introduce significant end effects which are diminishing as the length of the cylinder increases. In very short tubes the above end effects may introduce additional changes into the molecular energy level picture.
[ ] . 

On the basis of the Advisors vote this Application received the overall mark 7 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Ilnara Fatihovna Gataulina.

Kazan State Technologic University, K. Marks Str. 68, 420015 Kazan, Russian Federation

Theoretical investigation into interaction of 2-acetyl-5-methyl-2H-1,2,3-diazaphosphole with butane-2,3-diol The study of structure, properties and reactivity interconnection is one of the main problems of fundamental organic chemistry. Using of phosphorus compounds for theoretical study of the problem is important in connection with not enough information in this field in chemistry literature, but at the same time the practical value of these compounds is obvious (biological activity, being used as complex formation, extra agents, etc.).
One of the poor known theoretical paragraphs in the field of chemistry is considered to be chemistry of two-coordinated phosphorus. ThatвЂ™s why the quantum chemical study of these reactions is important and actual.
Reaction of 2-acetyl-5-methyl-2H-1,2,3-diazaphosphole with butane-2,3-diol was investigated and thermodynamical stability of all this reaction members was analysed with calculation using methods of quantum chemistry for the first time. Results of this investigation was compared with experiment data.
The reaction of 2H-1,2,3-diazaphosphole with butane-2,3-diol leads to the formation of asymmetrical compounds: a hydrospirophosphorane containing both a diazaphospholene and a dioxaphospholane ring system and a 1,2,3-diazaphospholene. Then its interconversion result to fragmentation of the diazaphospholene ring in these compounds with the formation of a symmetrical hydrospirotetraoxaphosphorane, b-hydroxyphosphite, hydrazine and symmetrical biphosphite as the main products. Instability of a hydrospirophosphorane and a diazaphospholene is confirmed with quantum chemical calculations (PM3 and HF methods). On the basis of thermodynamical characteristics first formed products are less expedient in comparison with symmetrical hydrospirotetraoxaphosphorane, its tautomer and symmetrical biphosphite.
Calculations confirm that tautomeric equilibrium in tri- and pentacoordinated phosphorus is shifted towards the hydrospirophosphorane.
Response mechanism as nucleophilic 1,2-addition of diol to P=C bond was infered from preliminary calculation and analysis of charge density in atoms of reactive center. Oxiorganilical group attacks atom of two-coordinated phosphorus regioselectively with increasing in phosphorus coordination. 

On the basis of the Advisors vote this Application received the overall mark 6 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Irina Vadimovna Fedorova.

Institute of Solution Chemistry of RAS

Proton transfer in phosphoric acid вЂ“ N,N-dimethylformamide mixture Fedorova I.V., Krishtal S.P., Kiselev M.G., Safonova L.P. Proton transfer plays an important role in technological and biological processes. The formation of hydrogen bond, in which proton function as a link between two atoms, may be considered as an intermediate stage of the proton transfer. This work is continue of earlier investigation of phosphoric acid вЂ“ N,N-dimethylformamide system with physical-chemical and spectral methods. At present report ab initio computations of structural and electronic parameters of H3PO4 and DMF molecules and also (Рќ3Р Рћ4)2, Рќ3Р Рћ4вЂ“Р”РњР¤Рђ, (Рќ3Р Рћ4)2вЂ“Р”РњР¤Рђ hydrogen bonded complexes of typical for condensing phase were performed with DFT B3LYP approach in a variety of basis sets. All calculations are carried out with the GAUSSIAN 98 software. Fully optimized geometrical intramolecular parameters of investigating molecules obtained with quantum - chemical calculations were in good agreement with gas-phase electron diffraction, X-ray diffraction and neutron diffraction data within the limits of experimental accuracy. The characteristic frequencies and corresponding intensities of H3PO4 and DMF molecules were calculated and compared with experimental spectroscopic data. Calculation of net atomic charges was made including orbital, ESP-derived and topological ones. It was shown the most significant charge in DMF is concentrated on the oxygen atom making it the most reactive atom in the molecule. Using WeinholdвЂ™s Natural Bond Orbital Analysis H-bond formation of dimers of phosphoric acid and hydrogen bonded complexes formed with H3PO4 and DMF molecules was studied. It was determined both lone pairs of oxygen atom in DMF molecule took part in H-bond formation. The energies of intermolecular interactions in hydrogen bonded hetero-complexes and H3PO4 dimers were calculated without and with the counterpoise correction (BSSE). It was shown among the complexes under investigation the most benefit on the energy was observed at formation of phosphoric acid cyclic dimers. It was determined P=OвЂ¦H-O bonds in acid cyclic dimer were not equivalent because the hydrogen atom was not symmetrically located between both oxygen atoms. Besides H-bond complex formation (Рќ3Р Рћ4)2вЂ“Р”РњР¤Рђ was energetically more advantage than Рќ3Р Рћ4вЂ“Р”РњР¤Рђ complex formation. Molecular dynamics simulations were made for studying of proton transfer processes in H3PO4 - DMF system depending on components ratio. It was found the ratio of H-bonded H3Р Рћ4-DMF and (H3Р Рћ4)2-Р”РњР¤Рђ complexes was different against acid contents. Potential energy surface between H3PO4 and DMF molecules at various phosphoric acid concentrations was calculated, using semiempirical calculations (AM1). 

Curriculum vitae	
of	
Irina Fedorova 	
Personal data 	
Birthplace:	Ivanovo	
Birthdate:	6 January.1982	
Sex:	Female	
Citizenship:	Russia	
Education and Degrees 	
MSc from	Ivanovo State University in 2004	
	Supervisor: prof. N.I. Giricheva	
	Title: Molecular structure of Ni-Salen from Gas-Phase Electron Diffraction	
	Mark: excellent	
Other Education	2004 - present Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia Post-graduate student Supervisor: prof. L.P. Safonova Research area: Proton transfer in phosphoric acid - N,N-dimethylformamide mixture	
Experience 	
	* Personal Computer in Windows 9x/2k/XP, Word, Excel, Origin, Axum, MathCad, etc. * Quantum-chemical calculations using Gaussian 98/03 and HyperChem program packages. Molecular dynamics simulations. * Experimental methods: Gas-Phase Electron Diffraction, Potentiometric methods	
Research Interests 	
	My current research interests are quantum - chemical study of intermolecular proton transfer in phosphoric acid (H3PO4) - N,N-dimethylformamide (DMF) systems. As far as is known the mechanisms of proton abstraction and movement under external conditions are investigated insufficiently. However, proton transfer processes are of great interest from the viewpoint of chemical reactions in solutions and biological processes. At present ab initio computations of structural and electronic parameters of H3PO4 and DMF molecules and also (Н3РО4)2, Н3РО4-ДМФА, (Н3РО4)2-ДМФА hydrogen bonded complexes of typical for condensing phase were performed with DFT B3LYP approach in a variety of basis sets (6-31G, 6-311G**, 6-31+G**, 6-31++G**, сс-рV(d,t)Z, aug-cc-PVTZ). All calculations were carried out with the GAUSSIAN 98 software. The net atomic charges were calculated including orbital (Mulliken Population Analysis, Reed-Weinholds Natural Population Analysis), ESP-derived (Merz-Kollman, CHELP, CHELPG), and topological (Baders "Atoms-in-Molecules" - AIM) ones. Using Weinholds Natural Bond Orbital Analysis H-bond formation of dimers of phosphoric acid and hydrogen bonded complexes formed with H3PO4 and DMF molecules was studied. Molecular dynamics simulations were performed for studying of proton transfer processes in phosphoric acid - N,N-dimethylformamide system depending on components ratio. It was found the ratio of H-bonded H3РО4-DMF and (H3РО4)2-ДМФА complexes was different against acid contents. Potential energy surface between H3PO4 and DMF molecules at various phosphoric acid concentrations was calculated using semiempirical calculations (AM1).	
Research Advances 	
Number of Publications:	4	
	* Participation at International scientific conferences * Participation at RFBR grants # 05-03-32092	
Office Address 	
	Institute of Solution Chemistry of Russian Academy of Sciences, Akademicheskaya, Ivanovo, 153045, Russia, +7(4932)351679, +7(4932)336237, fiv@isc-ras.ru	

List of Publications
 1.	A

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On the basis of the Advisors vote this Application received the overall mark 8 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Andrey Urievich Yachmenev.

I am first-year mastership student of Ivanovo State University of Chemistry and Technology. I work under supervising prof. V. G. Solomonik at Quantum chemistry laboratory. My research program is devoted to the study of structures (using multireference methods) and rovibronic energies of triatomic molecules undergoing Renner-Teller effect and spin-orbit coupling. In the present we apply variational handling of the Renner-Teller effect and spin-orbit coupling to the BH2 molecule in its ground X2A1 electronic state and in its first excited A2B1 electronic state (this two electronic states becomes degenerate 2Pi at linearity). My scientific interests turned to the ab-initio computational methods thus the participation in V. A. Fock school would be very useful to me. Sincelery yours, ms-st. Andrew Yachmenev. 

Curriculum vitae	
of	
Andrey Yachmenev 	
Personal data 	
Birthplace:	Ivanovo	
Birthdate:	07.03.1984	
Sex:	Male	
Citizenship:		
Education and Degrees 	
BSc from	Ivanovo State University of Chemistry and Technology, Higher Chemical College RAS in 2005	
	Supervisor: V. G. Solomonik	
	Title: Basis set and electron correlation effects on molecular properties of the cerium tetrahalides	
	Mark: 100	
Office Address 	
	Engels 7, Ivanovo, 153000, Russia, andQC@mail.ru	

List of Publications
 1.	

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 2.	

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[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 7 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from Elena Nicolaevna Eliseeva.

Saint Petersburg State University Departmant of Quantum Mechanics

I’m a fifth-year student at the Saint Petersburg State University the department of Quantum mechanics on solid state direction. PhD. Ilya I. Tupitsyn is my tuitor. In this year I carry out the individual research work, which is dedicated the theoretical calculation probability and intensity of X-rays transitions in the rare-earth metal crystals . In last year, I’m had carried out probability X-rays transitions calculations in crystals using one-centre approximation. And now the calculation is being carried out in the two-centre approximation. This problem is very urgent because very important information about energy distribution of valence electrons in solid state is obtained by virtue of X-rays spectrum. Ordinarily, X-rays spectrum interpretation was being guided in the PDOS (Partial Dos Of States). That is, X-rays transitions probability doesn’t depend on wave vector ( it is defined selection rules ). In my work the X-rays transitions probability is calculated in dependence on wave vector. In solving this problem it is necessary to carry out the scheme restoration of real wave functions of valence electrons from pseudo electron functions. In calculating zone-structure of solid states the pseudopotentials had been used (we used norm-conserving.). This approximation is used for exception core state and smooth away valence wave functions in core region from out calculations. But the magnitude of probability amplitude of X-rays transitions is formed in the core region. In this region the pseudo wave function differ from true wave function. The calculation pseudo wave functions had been carried out by means of the program CASTEP (It is used the theory of norm-conserving pseudopotential and the plane wave basis ). We had projected pseudo wave functions on space of atomic orbitals and had restored valence wave functions. In order to calculate matrix elements of the transition amplitude, we had used the overlap integrals. This integrals are calculated in assuming that vector R_{AB} (which connecting atoms A and B) direct along OZ-axis frame of reference. We had expressed matrix elements of the transition amplitude by virtue of overlap integrals with arbitrary direction of vector R_{AB} . And they are expressed through overlap integrals with fixed vector R_{AB}. So, we can calculate matrix elements of the probability transition amplitude in two-centre approximation using obtained overlap integrals. 

On the basis of the Advisors vote this Application received the overall mark 9 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Anton E Nikolaev.

A.E.Arbuzov Institute of Organic and Physical Chemistry, Arbuzov str. 8, 420088, Kazan, Russian Federation, nikolaev@mi.ru

   WeвЂ™ve synthesized a series of macrocycles, containing one uracil unit and a вЂ“(CH2)nN(R)(CH2)nвЂ“ bridge connecting nitrogen atoms of uracil unit, where R - chloro or methoxy ring-substituted benzyl radical[1]. It was found that these compounds possess interesting structural features and we tried to determine the structure of these compounds using quantum-chemical computations.
   Computational analysis of conformationally labile systems is not a trivial task, and the difficulty of calculating the appropriate conformer(s) responsible for experimentally observed properties is well recognized, but being able to predict the shapes of cyclophanes is of great importance.
   Obtained pyrimidinophanes are useful molecules to connect calculations and experimental data. Though there are a lot of accessible conformers, still conformational mobility is restricted; from the NMR spectra one can see, that the bridge can not swing from one face of uracil unit to another.
   These compounds also look promising for dipole moment (DM) studies. According to 1H NMR spectra in solution macrocycles exist predominantly in one conformation, thus we can determine this conformation by comparing observed DM and DM calculated for a series of possible conformations. Structural fragments of pyrimidinophanes possess significant DM, so their mutual arrangement strongly affects total DM of the molecule. To reduce the number of possible conformers we used simple models, containing only uracil and substituted phenyl units. Using such models we received a dependence of DM value on the mutual arrangement of macrocycle fragments and used it to discard conformations with large deviations from a measured dipole moment.
   Structures optimized at B3LYP/6-31G level were used for computation of DM. Dipole moments were calculated using vector-additive scheme and at BLYP/6-31G(d) or B3PW91/6-31G(2d) level. To choose appropriate methods and bases for computation we calculated DM of macrocyclesвЂ™ building blocks. Among a variety of tested methods, those that showed the best correlation with experimental data and were feasible in computational time were chosen.
   As a result of our simulation we received a folded structure which is in agreement with experimental data. We hope that this work can show that computations can predict prevailing conformers even for large macrocyclic systems, if treated with care and if the appropriate method is chosen.

1. Uracilophanes as pH-dependent sensors. A.E.Nikolaev, V.E.Semenov, L.F.Galiullina, S.N.Sudakova, Sh.K.Latypov, V.S.Reznik // IV International Symposium вЂњDesign and Synthesis of Supramolecular ArchitecturesвЂќ.вЂ“ May 13-17, 2006.вЂ“ Kazan, Russia.вЂ“ Program, Abstracts.вЂ“ P.127

Curriculum vitae	
of	
Anton Nikolaev 	
Personal data 	
Birthplace:	Kazan	
Birthdate:	03.12.1983	
Sex:	Male	
Citizenship:	Russian Federation	
Education and Degrees 	
MSc from	Kazan State University in 2005	
	Supervisor: Semenov V.E.	
	Title: Azapyrimidinophanes: synthesis and properties	
	Mark: 5	
Other Education	2005-now, A.E.Arbuzov Institute of Organic and Physical Chemistry, PhD student 1991-2000, School 19, Kazan, Excellent Diploma	
Experience 	
	2002-now, A.E.Arbuzov Institute of Organic and Physical Chemistry, laboratory of chemical and biological investigations, junior research	
Research Interests 	
	Synthesis, structure and properties of acyclic and macrocyclic formal analogs of nucleotides and nucleosides, computational studies	
Research Advances 	
Number of Publications:	16	
	Im working on synthesis and investigation of macrocyclic compounds, containing pyrimidine units and heteroatoms in spacers. Such compounds are of interest as biologically active compounds, as complexing agents and as potential new materials. Introduction of heteroatoms into the bridges of macrocycles opens up new possibilities in studying their complexation ability and their further modification in order to achieve desired properties. There are hundreds and even thousands of biologically active compounds, containing pyrimidine units. Existence of specific binding sites for pyrimidine derivatives in biotargets allows to expect biological activity from various pyrimidine containing compounds. Weve obtained macrocycles 1, which antimicrobial and antifungal activity can be compared with reference drugs used in medicinal practice. So, in our laboratory we showed that pyrimidinophanes are not only potentially active, but that they really possess a signinficant biological activity. 1 Pyrimidinophanes also seem promising complexing agents, although there are almost no publications concerning this issue. Specificity of pyrimidinophanes towards Ca2+ was shown in 2, recognition of chiral О±-naphtylammonim salts is discussed in 3. In our laboratory we studied formation of charge transfer complexes of pyrimidinophanes with electron-deficient substrates 4. We developed a new synthetic route to pyrimidinophanes of various structure with heteroatoms in bridges, in all cases 1,3-bis(П‰-bromoalkyl)uracils or 1-(П‰-bromoalkyl)uracils were used as initial compounds. 1,3-bis(П‰-bromoalkyl)uracils can undergo cyclization with amines or Na2S to give n(1,3)pyrimidinophanes 2a-d or can be converted to 1,3-bis(П‰-alkylaminoalkyl)uracils, their further modification afforded macrocycles 3. Macrocycles 4 were obtained by reaction of bis(П‰-uracil-1-yl-alkyl)ethylamine, prepared from 1-(П‰-bromoalkyl)uracils and their amino derivatives, with paraformaldehyde. Interesting structural percularities of macrocycles 2 were discovered. According to X-ray diffraction data, NMR data and method of dipole moments, both in crystal and in solution there is a clear dependence of 3D-structure of macrocycle on the spacer length. 9- and 11(1,3)pyrimidinophanes have rather rigid, folded structure with short distance between uracil unit and substituent at the heteroatom in spacer, while 13(1,3)pyrimidinophanes are conformationally labile and have unfolded structure. These compounds experience structural changes in the presence of acids and bases. Addition of 0.5 or more equivalents of acid to the solution of 2 causes dramatical changes in NMR spectra. These changes indicate either a conversion of their folded structure to labile, unfolded one (for 11(1,3)pyrimidinophanes) or on the contrary a change to a more rigid mutual arrangement of fragments (for 13(1,3)pyrimidinophanes). Different 3D-structure of 11- and 13(1,3)pyrimidinophanes and different structural changes in the presence of acids result in pKa difference: 2a (R1=CH3, R2=H) have a pKa of 5.90 (n=5) and 7.07 (n=6), 2c (R3=CH2Ph) - 6.25 (n=5) and 7.33 (n=6). Addition of strong base to the mixture of n(1,3)pyrimidinophanes with acids causes deprotonation, and reverse structural changes take place, which can be clearly seen in 1H NMR spectra. Thus, such pyrimidinophanes can be considered as pH-sensible switchers. These facts added another direction in our work - studies of factors responsible for such structure and behaviour. Investigations were carried out using X-Ray diffraction data, various 1H and 13C NMR technics, method of dipole moments and ab initio and DFT computations. Some results were already cited, and also dependence on the type of pyrimidine unit, substitutient, type of heteroatoms and their quantity, oxidation and quaternization of heteroatoms was discovered, but its impossible to fit all the data in here, some of these results will be published in 3,4. Computational analysis of conformationally labile systems is a hard work and the difficulty of calculating the appropriate conformer(s) responsible for experimentally observed properties is well recognized, but being able to predict the shapes of cyclophanes is of great importance, especially in our case. Pyrimidinophanes 2 are useful molecules to connect calculations and experimental data. Though it has a lot of accessible conformers, still conformational mobility is restricted; basing on NMR spectra one can see, that the bridge can not swing from one face of uracil unit to the other. We showed that computations can predict lowest energy conformers even for large macrocyclic systems, if treated with care and if the right method is chosen. As a part of computational work, theoretical analysis based on dipole moments was made. Comparing measured dipole moment (DM) of a compound with calculated DM of a series of conformers we were able to choose those which are in good agreement with the experiment. Theoretical DM were calculated: a) using vector-additive scheme; b) by means of specially chosen and calibrated DFT methods and a good correlation was achieved. Pyrimidinophanes 2 can be considered as very simple models of interaction of nucleotide bases with peptide fragments. But although these models are very simple and maybe even primitive, a lot of useful information on factors responsible for such interactions can be obtained. The work was done under supervision and with the help of PhD V.E.Semenov, DSc V.S.Reznik, DSc Sh.K.Latypov and DSc V.E.Kataev. 1 Antimicrobial activity of acyclic and macrocyclic uracil derivatives with quaternized nitrogen atom in spacers. V.E. Semenov, A.E. Nikolaev, et al. Eur.J.Med.Chem, 2006, in press. 2 V. E. Semenov, A. V. Chernova, G. M. Doroshkina, R. R. Shagidullin, R. Kh. Giniyatullin, A. S. Mikhailov, V. D. Akamsin, A. E. Nikolaev, V. S. Reznik, Yu. Ya. Efremov, D. R. Sharafutdinova, A. A. Nafikova, V. I. Morozov, and V. E. Kataev. Russian Journal of General Chemistry. 2006. Vol. 76. No. 2, pp. 292-301. 3 Synthesis and structure of pyrimidinocyclophanes with nitrogen atoms in bridge. V.E.Semenov, A.E.Nikolaev et al., Russ. Chem. Bull., 2006, in press. 4 Structure of Pyrimidinocyclophanes in solution by NMR.L.Galiullina, A.Nikolaev, et al. Tetrahedron, 2006, in press.	
Office Address 	
	Arbuzov Institute of Organic and Physical Chemistry, Arbuzov str.8, 420088, Kazan, Russia, 79173965564, nikolaev@mi.ru	

List of Publications
 1.	V. E. Semenov, A. V. Chernova, G. M. Doroshkina, R. R. Shagidullin, R. Kh. Giniyatullin, A. S. Mikhailov, V. D. Akamsin, A. E. Nikolaev, V. S. Reznik, Yu. Ya. Efremov, D. R. Sharafutdinova, A. A. Nafikova, V. I. Morozov, and V. E. Kataev.
Reactions of Pyrimidinophanes and Their Acyclic Analogs with Electron-Deficient Substrates. 
Russian Journal of General Chemistry, 76 (2006) 292-301
AbstractAcyclic and macrocyclic compounds having different numbers of pyrimidine fragments and nitrogen atoms in the polymethylene bridges or in substituents at the pyrimidine rings reacted with 2,3,5,6- tetrachloro-1,4-benzoquinone and 1,4-benzoquinone according to the charge transfer scheme to give products with an ionic structure. The reaction was accompanied by protonation of nitrogen atoms in the polymethylene bridges or in substituents at the pyrimidine rings and reduction of 2,3,5,6-tetrachloro-1,4-benzoquinone or 1,4- benzoquinone to 2,3,5,6-tetrachlorobenzene-1,4-diol or benzene-1,4-diol, respectively. The isolated products are dielectrics.
[ ] . 
 2.	V.E. Semenov, A.E. Nikolaev, et al. 
Antimicrobial activity of acyclic and macrocyclic uracil derivatives with quaternized nitrogen atom in spacers. 
Eur.J.Med.Chem, , in press (2006) 

[ ] . 
 3.	L.Galiullina, A.Nikolaev, et al. 
Structure of Pyrimidinocyclophanes in solution by NMR
Tetrahedron, in press (2006) 

[ ] . 
 4.	V.E.Semenov, A.E.Nikolaev et al.
Synthesis and structure of pyrimidinocyclophanes with nitrogen atoms in bridge. 
Russ. Chem. Bull., in press (2006) 

[ ] . 
 5.	A.E. Nikolaev, V.E. Semenov, R.Kh. Giniyatullin, A.D. Voloshina, V.V. Zobov, V.S. Reznik
Pyrimidinophanes as a new class of macrocyclic biologically active compounds. 
, (July 11-16, 2005) C-22

[ ] . 
 6.	V.E. Semenov, A.E. Nikolaev, O.A. Lodochnikova, O.N. Kataeva, Sh.K. Latypov, V.S. Reznik
Pyrimidinoazacyclophanes as a new type of pyrimidinophanes
, (17-21 July 2005) 237

[ ] . 
 7.	A.E. Nikolaev, V.E. Semenov, L.F. Galiullina, S.N. Sudakova, Sh.K. Latypov, V.S. Reznik
Uracilophanes as pH-dependent sensors
, (May 13-17, 2006) 127

[ ] . 

On the basis of the Advisors vote this Application received the overall mark 9 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from Vladimir Vladimirovich Meshkov.

Lomonosov Moscow State University, Department of Chemistry, Laboratory of Laser Spectroscopy.

My main area of research is the high accuarate structure and dynamics of the excited diatomic states. Particular interests are related to the strong non-adiabatic effect on the energy and dynamics of highly excited rovibronic diatomic states lying near dissociation threshold. Rigorous quantum, semi-classical and numerical methods are applied to the accurate solution of close-coupling radial equations and 2,3D problems. Modeling of the potential energy curves and non-adiabatic coupling matrix elements based on state-of-the-art ab initio calculations combined with the inverse close-coupling semi-empirical approach. Among the areas of interest are time-dependent approaches to reactive scattering. My publication list is 1. V.V. Meshkov, E.A. Pazyuk, A. Zaitsevskii, A.V. Stolyarov, R. Bruhl and D.Zimmermann, Direct deperturbation analysis of the A2Pi~B2Sigma complex of 7,6LiAr isotopomers. J. Chem. Phys. 123, 204307 (2005). 2. V.V. Meshkov, A.V. Stolyarov, A.V. Ivanchik, D.A Varshalovich, Ab Initio Nonadiabatic Calculation of the Sensitivity Coefficients for the X1Sigma_g->B1Sigma_u; C1Pi_u Lines of H2 to the Proton-to-Electron Mass Ratio , JETP Lett. 83(8), 303 (2006). 3. V.V. Meshkov, A.V. Zaitsevskii, E.A. Pazyuk, and A.V. Stolyarov, The Determination of the Fine Structure Parameters for the A2Pi State of the 6,7Li40Ar Isotopomers by the Method of Coupled Vibrational Channels, Russ. J. Phys. Chem. 79(12), 1994 (2005). 

Curriculum vitae	
of	
Vladimir Meshkov 	
Personal data 	
Birthplace:	Moscow	
Birthdate:	13.08.1979	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
MSc from	Moscow State University in 2005	
	Supervisor: Dr.Sci. A.V.Stolyarov 	
	Title: Deperturbation analysis of the lowest exited electronic states of LiAr isotopomers by means of the closed-coupling calculations. 	
	Mark: 	
Research Interests 	
	Development of numerical methods of accurate solution of close-coupling radial equations and 2,3D problems.	
Office Address 	
	Lomonosov Moscow State University, Department of Chemistry, Laboratory of Laser Spectroscopy. , Leninskie Gory, d.1, str.3, Moscow, 119992, Russia, 7/495/9392825, 7/495/9328846, meshkov@laser.chem.msu.ru	

List of Publications
 1.	

, () 

[ ] . 
 2.	V.V. Meshkov, E.A. Pazyuk, A. Zaitsevskii, A.V. Stolyarov, R. Bruhl and D.Zimmermann.
Direct deperturbation analysis of the A2Pi~B2Sigma complex of 7,6LiAr isotopomers. 123, 204307 (2005).
Journal of Chemical Physics, 123 (2005) 204307

[ ] . 
 3.	V. V. Meshkov, A. V. Stolyarov, A. V. Ivanchik, D. A. Varshalovich
Ab Initio Nonadiabatic Calculation of the Sensitivity Coefficients for the X Sigma g->B Sigma u; C Pi u Lines of H2 to the Proton-to-Electron Mass Ratio. 
JETP Letters, 83 (2006) 303-307

[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 8 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Ilia Sergeyevich Varlamov.

I am a three-year student of Ivanovo State University of Chemistry and Technology, Russia. I work under supervision of prof. V. G. Solomonik in laboratory of Quantum Chemistry since 2005. I am devoted to investigation of structure and rotation-vibration spectra of quasi-linear triatomic molecules. Also I am interested in rovibronic spectra of such molecules undergoing Renner effect. Now I explore the structure of the BH2 molecule by means of methods based on multireference configuration interaction expansion. Thus, it would be useful for me to participate in V. A. Fock School year 2006.

Curriculum vitae	
of	
Ilia Varlamov 	
Personal data 	
Birthplace:	Ivanovo, Russia	
Birthdate:	09.08.1986	
Sex:	Male	
Citizenship:	russian	
Education and Degrees 	
Office Address 	
	Engels, 7, Ivanovo, 153000, Russia, phone: (4932)567408 e-mail: ansmirnov@isuct.ru	

List of Publications
 1.	Varlamov I.S.
Perturbational Treatment of an Anharmonic Oscillator
, (2005) 10

[ ] . 
 2.	Varlamov I.S., Yachmenev A.Y.
Ab Initio Calculation of Potential Function Parameters of Renner Triatomic Molecule
, (2006) 5

[ ] . 

On the basis of the Advisors vote this Application received the overall mark 6 and has been selected for the support.Application to the 10-th Fock School on Quantum and Computational Chemistry from yuri valerievich suleimanov.

Laboratory of Molecular Structure and Quantum Mechanics, Department of Chemistry, Moscow State University

Yuri V. Suleimanov
POSTAL ADRESS:  Laboratory of Molecular Structure and Quantum Mechanics, Department of Chemistry, Moscow State University, 11992  Moscow, Russia
Telephone:  +7(495)9392286
Fax:  +7(495)9392286
E-mail:  s_yura@list.ru
EDUCATION:
Higher Education
Department of Chemistry, Lomonosov Moscow State University, Moscow, Russia. Distinguished diploma of higher education and medal вЂ“July 2005.
AT PRESENT:
Postgraduate Study 
Department of Chemistry, Lomonosov  Moscow State University, Moscow, Russia.
AWARDS:
Scholarship for Excellence in University Studies and Research from the Mayor of Moscow (2003-2005)
PUBLICATION LIST
Yuri V. Suleimanov
ARTICLES
1. Suleimanov Yu. V., Buchachenko A.A.  Calculations of rate constants of the electron impact excitation of vibrational states of H2O, NO and OH molecules.  elec. journal Chemical and Physical Kinetics in Gas Dynamics  (http://www.chemphys.edu.ru/pdf/2005-06-02-001.pdf)
2. D.V. Besedin, L.Yu. Ustinuk, Suleimanov Yu. V., Yu.A. Ustinuk, V.V. Lunin. Investigation of the mechanism of the alkanes hydrogenolysis by transition metals within DFT method, submitted to   R.J.P.C. 
3. Tscherbul T.V., Yu. V. Suleimanov, A.A. Buchachenko.  Non-adiabatic transitions between the ion-pair states of I2. 1. Long-range interactions and collision dynamics with rare gas atoms, submitted to   R.J.P.C.
4. Suleimanov Yu. V., Tscherbul T.V., Buchachenko A.A. Non-adiabatic transitions between the ion-pair states of I2. 2. Collision dynamics with I2(X), submitted to   R.J.P.C.

On the basis of the Advisors vote this Application received the overall mark 5 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Dmitrii Valentinovich Glukhov.

Department of Chemical Cybernetics Kazan State Technological University (KSTU) K. Marx Str., 68 420015 Kazan, Republic Tatarstan RUSSIA FAX: (84-32) 36-57-68 PHONE: (84-32) 50-76-80 (work) 007 (84-32) (46-49-94 home) E-mail: glukhov@kstu.ru 

I am currently working as an assistant in the chemical cybernetics department at the State Technological University of Kazan. My main research interest is quantum electrochemistry вЂ“ a young and promising cross-disciplinary branch of science. A combined approach on the basis of modern charge transfer theory and quantum chemical methods with strong emphasis on comparison with experiment was addressed in my recent works to study the mechanism of adsorption and charge transfer phenomena occurring at various electrochemical interfaces. I have detailed experience in the use of the cluster model of solid surface, in the implementation of different quantum chemical program suits and Monte Carlo computer codes. Besides the problems of interfacial electrochemistry, I am also very much interested in actual development of the theoretical chemistry methods and their application to the other fields (homogeneous kinetics, material science, biochemistry, structure of solutions). In the period of 2000-2002 I was involved in a russian team working in the framework of the INTAS project (в„– 99 1093). I hope that my application will be favorable considered. Sincerely yours, Dmitrii V. Glukhov CURRICULUM VITAE I. EDUCATION 1983-1993 Secondary school 1993вЂ“1999 KSTU Title of diploma theses: вЂњAnalysis of electronic density in molecules.вЂќ 1999 - 2003 PhD work at the Inorganic Chemistry Department (KSTU) 2004 Degree: Candidate of Chemical Sciences (PhD) Title of dissertation: Reduction of anions at a mercury electrode: modeling in molecular dimensions. II. CAREER Since January 2003 Assistant Chemical Cybernetics Department (KSTU) III. AWARDS Frumkin is prize for young scientist (2003). List of publications 1. Nazmutdinov R.R., Glukhov D.V., Petrii O.A., Tsirlina G.A., Botukhova G.N. Contemporary understanding of the peroxodisulfate reduction at a mercury electrode //J. Electroanal. Chem., 2003. v.552. p.261-278. 2. Nazmutdinov R.R., Glukhov D.V., Petrii O.A.,Tsirlina G.A. Exploring the molecular features of cationic catalysis phenomenon: Peroxodisulfate reduction at a mercury electrode // J. Electroanal. Chem., 2005. v.582. p.118-129. 3. Marina I., Borzenko M.I, Nazmutdinov R.R., Glukhov D.V., Tsirlina G.A., Probst M. Self-inhibition phenomena in the electroreduction of hexamolybdocobaltate(III): a combined experimental and computational study // Chem. Phys. 2005. v.319. p.200-209. 4. Nazmutdinov R.R., Glukhov D.V., Tsirlina G.A., Petrii O.A. , Russ. J. Electrochem. 2002. v.38. p.720. 5. Nazmutdinov R.R., Glukhov D.V., Tsirlina G.A., Petrii O.A. . Russian J. Electrochem., 2003. v.39. p.105-116. 6. Nazmutdinov R.R., Zinkicheva T.T., Glukhov D.V., Shapnik M.S. Russian J. Electrochem., 2003. v.39. p.744-751. 7. Tsirlina G. A, Petrii O. A., Nazmutdinov R. R and D. V. Glukhov (Russian J. Electrochemistry (2002) 38, No. 2, 132вЂ“140. Translated from Elektrokhimiya (2002) 38, No. 2, 154вЂ“163) 

On the basis of the Advisors vote this Application received the overall mark 5 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Andrei Anatolyevich Mukhanov.

I am a third-year student of the Higher Chemistry College of the RAS

I am a third-year student of Ivanovo State University of Chemistry and Technology, Russia. I work under supervision of prof. V. G. Solomonik in laboratory of Quantum Chemistry since 2005. I study triatomic molecules involving Renner effect and carry out an ab initio calcuiation of rovibronic energes of the CH2+ molecular ion. Thus, it would be useful for me to participate in V. A. Fock School year 2006.

Curriculum vitae	
of	
Andrei Mukhanov 	
Personal data 	
Birthplace:	Ivanovo, Russia	
Birthdate:	14.04.1986	
Sex:	Male	
Citizenship:	Russian	
Education and Degrees 	
Research Interests 	
	rovibronic spectra of molecules undergoing Renner effect	
Office Address 	
	I am a third-year student of the Higher Chemistry College of the RAS, Engels, 7, Ivanovo, 153000, Russia, 352434, 352434, ansmirnov@isuct.ru	

On the basis of the Advisors vote this Application received the overall mark 5 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Denis Efimovich Zavelev.

Group of catalytic nanotechnologies, A.V. Topchiev Institute of Petrochemical Synthesis, RAS

One of the most important problems in the field of theoretical studies of composite metaloxide polycrystalline catalysts is the computation of energy parameters that allow one to estimate the probability of inclusion of surface modifying components and also the charge state of catalytically active centers. Group of catalytic nanotechnologies (under supervision of Prof. M.V. Tsodikov) has been dealing with composite titanium oxides (namely phosphorous-titanium and iron-titanium oxides as catalysts of oxyethylation reaction and copper-titanium oxides as catalysts of CO oxidation) for several years and has a number of publications. The main task that is still unsolved is theoretical explanation of catalytic activity of these composite titanium oxides. First of all, we had to compare probable structures that can appear on the surface of modified anatase (we can't locate phosphorus atoms in local structure using EXAFS and XANES methods). We have compared several probable structures and found the one that seems to be the most stable thermodinamically. We used PC Gamess (under Windows) program package, B3LYP functional and SBKJC basis set. Then we decide to locate saddle point of the reaction and to find reaction path, but we are still short of experience of such computations. Currently we are working on computation of these structures using Priroda program package. 

Curriculum vitae	
of	
Denis Zavelev 	
Personal data 	
Birthplace:	Moscow	
Birthdate:	05.09.1981	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
MSc from	D. Mendeleev University of Chemical Technology of Russia, Moscow, RUSSIA in 2004	
	Supervisor: Prof. M.G. Makarov	
	Title: Influence of ethylene oxide's catalytic hydration reactor's operating mode on ionite's life time	
	Mark: excellent	
Experience 	
	Feb. 2005 - present Junior research assistant: A.V. Topchiev Institute of Petrochemical Synthesis, RAS, Moscow, RUSSIA. Theoretical study of structure and catalytic properties of composite phosphorus titanium oxides.	
Research Interests 	
	Theoretical study of structure and catalytic properties of composite phosphorus titanium oxides (using cluster approach and DFT method).	
Office Address 	
	A.V. Topchiev Institute of Petrochemical Synthesis, RAS. Leninsky ave., 29 Moscow 119991 RUSSIA	

List of Publications
 1.	D.E. Zavelev, M.V. Tsodikov, G.M. Zhidomirov, J.A. Navio 
Quantum chemistry analysis of phosphorus-titanium oxide catalysts' cluster models
, (2006 (in press)) 

[ pdf ] . 
 2.	D.E. Zavelev, M.V. Tsodikov, G.M. Zhidomirov, J.A. Navio
Quantum chemistry analysis of cluster phosphorus-titanium oxyethylation catalysts
, (2006 (in press)) 

[ pdf ] . 

On the basis of the Advisors vote this Application received the overall mark 11 and has been selected for the support. 

Application to the 10-th Fock School on Quantum and Computational Chemistry from Timur Ismailovich Madzhidov.

Kazan State University,

My work is about tautomerism of pirazolones and factors that influence tyhe tautomeric equilibrium. Reaction series of 3-methylpyrasolones-5 with 1,4-dinitrophenilsulfenilchloride in various conditions were carried out. The product of monosubstitution and disubstitution вЂ“ 4-(1,4-dinitrophenilsulfenil)-3-methylpyrasolones-5 and 1,4-bis(1,4-dinitrophenilsulfenil)-3-methylpyrasolones-5 - was found to be formed in dioxan solution without any base or in presence of them in equimolic concentration to educing acid respectively . 
The locoselectivity of the reaction was explored by quantum-chemical calculation of different tautomeric forms of the products in gaseous state by Priroda 2.02/ PBE/ 3z(TZ2P). Program shows that substitution at the 4th position of 3-methylpyrazolone-5 ring by 2,4-dinitrophenylsulfenylcloride is preferable and OH form of pirazolone-5 is the most stable even in vacuo. It was found by X-ray spectroscopy that NH form is the most stable in cristal state. The same theoretical results observed in case of thiomethyl derivatives of pirazolones-5. So we can conclude that it can be useful model of that compound. Calculations in Hartree-FockвЂ™s method or with B3LYP functional in Gaussian 98 gived very similar results in case of thiomethyl derivatives. 
Another part of work was didicated to tautomerism of 3-methylpyrazolin-2-one-5. It can be proposed existence of its 8 tautimeric forms. The tautomers were calculated by Gaussian 98 and Gaussian 03 in B3LYP fuctional 6-31G(d,p),6-31++G(d,p), 6-311++G(d,p) basis sets. The basis set 3z (TZ2P) from Priroda 2.02 was also used to compare different programs. All methods make the CH-form pyrazolone-5 and OH-form of pyrazolone-3 the most stable. 
Then we calculated tautomeric equilibrium of this pyrazolone using polarizable continuum model on the level of computation discussed above. We used classic PCM model (Gaussian 98) and integral equation formalism PCM models - IEF-PCM and CPCM(for the solvents with large macroscopic dielectric constant of the solvent) in Gaussian 03. It was analysed influence of diffuse and polarization functions, and split of basis set to the results obtained. It was found the level of theorym that gives the best results. It was also analysed influence of different PCM method to the results of calculation. The time needed for calculation by IEF-PCM and C-PCM method close to each other but these methods much more faster than "classic" PCM. It was also analysed changes in geometry and dipole moments in solution. 
It was calculated characteristics of IR and NMR spectra of the 3-methylpyrazolone in solution. It was fond good agreement of the results obtained with experimental ones.

On the basis of the Advisors vote this Application received the overall mark 6 and has been selected for the suppor