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

May, 3 - 10, 2005 
Gverstyanets Lake
Novgorod Region
RUSSIA

INTAS Summer School Report
Call Autumn 2004 

Summer School Name	9-th V.A. Fock School on Quantum and Computational Chemistry	
INTAS reference no.	04-85-708
	
Event Start Date	May, 3, 2005	Event End Date	May, 10, 2005	
Event Location	Gverstyanets Lake, Novgorod 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 2005 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 400 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 (31) 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 2005 was held in the Gverstyanets Lake Center in the Novgorod Region, North-West Russia. It gathered 42 participants of which 7 were teachers (4 from the INAS staes and 3 from the NIS) and 35 were students (31 NIS INTAS funded students, 2 European students, and one NIS self funded student). The following lecture courses have been delivered: 
Igor V. ABARENKOV	Self Consistent Field Methods			
Ivan CERNUSAK	Advanced Computational Techniques	
Trygve Ulf HELGAKER	Time-Independent Molecular Properties; Molecular Magnetic Properties	
Pavel N. DYACHKOV	NanoSciences and Nanotechnology highlights	
Thomas KRUEGER	Quantum information theory and the search for
suited information carriers	
Andrei L. TCHOUGREEFF	Quantum-mechanical theory of catalysis	
Andreas SAVIN	DFT Basics and problems	
Lev N. KANTOROVICH	Ab initio modeling of molecular manipulation and
self-assembly on crystal surfaces.	
 
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 May, 9 (Russia’s Victory Day – National holyday) a bus excursion has been organized to the city of Valday with visiting The Holy Virgin of Iberia 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	7	2	
NIS	35	32	
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 185 per student including three meals every day. This was supplemented by the organization fee of EURO 240 per student which amounted EURO 425 of the total inscription fee. The estimated travel costs were higher than the actual ones. The latter turned out to be on the level of EURO 87 per student due to significant participance of the students from StPetersburg for whom the travel costs were quite low. Incidentally for this category of the participants (overall number 10) the direct bus transfer has been organized by the tourist company involved in the local organization of the School from StPetersburg to the School location and back. These travel costs were paid directly by the organizers, rather than reimbursed to the participants. The same applied to the bus transfer from Novgorod railway station to the School location (about 100 km without any regular bus connection) and back for the rest of participants. 
The competition among the applicants was rather tough. There were 51 applications received of which 31 has been approved. All the applications from the NIS other than Russia were approved (one from Kazakhstan, one from Moldova, and one from The Ukraine). This allowed the organizers to extend the participance of the students from the underrepresented NISs. 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 one of the students who sent the grant acceptance letter in the beginning of April (less than one month before the School beginning date) failed to present at the School without any notification. However, no reinbursement to the grant holder was possible at this situation.  
	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. In our case however the travel costs covered by the grant holder included the travel in both directions, so that the two-way tickets could be only sent by mail after the participants’ return to their respective home cities.  This caused a significant delay in the preparing the final reporrn, since even at the moment of the report submission two of the students failed to present a complete set of their travel documents. 

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 €			
Michael B Darhovskii*/Russia	33			33	
Alexey N Masliy*/Russia	95			95	
Timur A Isaev*/Russia	0			0	
Elena E Starodubets*/Russia	95			95	
Aleksander N Petrov*/Russia	0			0	
Tatiana N Grishaeva*/Russia	95			95	
Dmitriy V Makaev*/Russia	30			30	
Anastassia V Nikulkina*/Russia	31.5			31.5	
Dmitrii V Glukhov*/Russia	160			160	
Vitaliy E Alexandrov*/Russia	0			0	
Timur A Grinev*/Russia	0			0	
Andrei V Toutoukine*/Russia	32.5			32.5	
Yuriy A Kudriavtsev*/Russia	19.3			19.3	
Dmitriy I Lyakh*/Ukraine	80			80	
Boris S Kuznetsov*/Russia	0			0	
Anna Y Golovacheva*/Russia	42			42	
Olga L Serebryakova*/Russia	0			0	
Pavel B Sorokin*/Russia	234.76			234.76	
Alexey A Soluyanov*/Russia	0			0	
Irina D Matyukevich*/Russia	0			0	
Elena N Eliseeva*/Russia	0			0	
Natalia N Eliseeva*/Russia	0			0	
Igor V Sukhno*/Russia	201			201	
Vladimir Y Buzko*/Russia	201			201	
Ekaterina A Berezovskaya*/Russia	0			0	
Julia O Subbotina*/Russia	178			178	
Nazira A Mukhanbetova*/Kazakhstan	295			295	
Eugeniy K Dolgov*/Russia	41			41	
Andrey U Yachmenev*/Russia	32.5			32.5	
Evgeny P Dyachkov*/Russia	30			30	
Andrei V Tihonovschi*/Moldova	62			62	
				Total 1
1988.56	

 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		 425	13175	
Overhead costs			2000	
Travel costs directly paid by the Grant holder 			708.73	
	
		Total 2
15883.73	

TOTAL 

			Total 1+ 2
17872.23			

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. 

M.B. Darhovskii

Karpov Institute of Physical Chemistry

Curriculum vitae	
of	
Michael Darhovskii 	
Personal data 	
Birthplace:	Moscow	
Birthdate:	25.03.1974	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
MSc from	Moscow State University, Chemistry Department in 1996	
	Supervisor: A.L. Tchougreeff	
	Title: Modeling of the spin transition in the molecule cis-[Fe(NCS)2(bipy)2] by the combined effective crystal field/molecular mechanics method	
	Mark: 5	
PhD from	L.Y. Karpov Institute of Physical Chemistry in 1999	
	Supervisor: A.L. Tchougreeff	
	Title: Modeling of potential energy surfaces of transition metal complexes	
Experience 	
	Since 1999: Scientist in the Group of F.S. Dukhovich at Science Research Institute of Organic Chemistry and Technology.	
Research Interests 	
	Hybrid QM/MM method for description of potential energy surfaces of transition metal complexes. Ligand binding analysis to protein targets. Molecular recognition and electronic structure properties.	
Research Advances 	
Number of Publications:	12	
	Extending the effective crystal field methodology to incorporate transition metals into molecular mechanics (1995-). Developing new approaches to molecular pharmacology and molecular recognition in drug-receptor systems (1999-).	
Office Address 	
	Karpov Institute of Physical Chemistry, Vorontsovo Pole 10, Moscow, 103064, Russia, (095)461-7623, +7(095)9752450, mike@hcc.keldysh.ru	

List of Publications
 1.	A.L. Tchougreeff, M.B. Darkhovskii Lattice relaxation and Order in the Low-Spin to High-Spin Transitions in Molecular Crystals Int. J. Quant. Chem., 57 (1996) 903-912. 
 2.	A.V. Sinitsky, M.B. Darkhovskii, A.L. Tchougreeff, and I.A. Misurkin Effective Crystal Field for Trivalent First Transition Row Ions Int. J. Quant. Chem., 88 (2002) 370-379. 
 3.	M. B. Darkhovskii, A.L. Tchougreeff On unification of quantum chemistry and molecular mechanics. Potential energy surface of transition metal complexes by the example of spin transition in cis-[Fe(bipy)2(NCS)2] Chem. Phys. Reps., 18 (1999) 73-79. 
 4.	M. B. Darkhovskii, A.L. Tchougreeff Interpretation and calculation of the parameters of angular overlap models by the local effective crystal field method
Russ. J. Phys. Chem., 74 (2000) 360-367. 
 5.	M.B. Darkhovskii, M.G. Razumov, I.V. Pletnev, and A.L. Tchougreeff Hybrid molecular mechanics-effective crystal field method for modeling potential energy surfaces of transition metal complexes Int. J. Quant. Chem., 88 (2002) 588-605. 
 6.	F.S. Dukhovich, E.N. Gorbatova, M.B. Darkhovskii, V.K. Kurochkin. Relationship between dissociation constant and lifetime of complexes of the biologically active compounds with receptors and enzymes Chem. Pharm. J., 35 (2002) 265-273. 
 7.	F.S. Dukhovich, M.B. Darkhovskii Molecular electrostatic potential as a factor of drug-receptor recognition J. Mol. Recogn., 16 (2003) 191-202. 
 8.	M.B. Darkhovskii, I.V. Pletnev, and A.L. Tchougreeff Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics J. Comp. Chem., 24 (2003) 1715-1731. 
 9.	F.S. Dukhovich, M.B. Darkhovskii, E.N. Gorbatova, V.K. Kurochkin Molecular Recognition: Pharmacological Aspects, (2004). 
 10.	M. B. Darkhovskii, A. L. Tchougreeff Local Effective Crystal Field Combined with Molecular Mechanics. Improved QM/MM Junction and Application to Fe(II) and Co(II) Complexes J. Phys. Chem. A., 108 (2004) 6351-6364. 
 11.	M. B. Darkhovskii, A. L. Tchougreeff Molecular modeling of the transition metal complexes with open d-shell Russ. Chem. J., XLVIII (2004) 93-103. 
 12.	F. S. Dukhovich, M.B. Darkhovskii, E.N. Gorbatova, V.S. Polyakov The agonist paradox: agonists and antagonists of acetylcholine receptors and opioid receptors Chemistry and Biodiversity, Accepted (2005). 

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

Application for participation in the Fock School

Masliy A.N.

Kazan State Technological University, Department of Inorganic Chemistry, 420015, K.Marx St., 68, Kazan, Russia

Since 1998 (up to present) I work as an Assistant Professor of Department of Inorganic Chemistry at Kazan State Technological University. I perform 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 I am 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, Johann Wolfgang Goethe Universitat, Frankfurt am Main, Germany) 
 6.	details of reactivity of some organic and inorganic species 
I would like to listen the reports of leading scientists in the field of quantum chemistry about the perspectives of modern quantum chemical methods, development of new methods, improvement of quantum-chemical calculation schemes, and about the ways of increasing of productivity of quantum-chemical program packeges. 
I would like also to meet with collegues working in the similar scientific fields. In particular, I am interested in calculations of proteins and other biological systems, calculations of supramolecular systems, studying of reactions in polar media. I hope that the participation in the School will help me in my future investigations and will be used in pedagogical process.

 

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 of financial analyzis 	
	Mark: exelent	
PhD from	Kazan State Technological University in 1999	
	Supervisor: prof. An.M. Kuznetsov	
	Title: Quantum chemical investigation of Cu(I), Ag(I), Au(I) and Zn(II) complexes electroreduction from cyanoalkalyne 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 	
	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 4. electron transfer processes in proteins 5. metallic cluster inclusion into organic cavitandes - cucurbit[n]urils 6. details of reactivity of some organic and inorganic species	
Research Advances 	
Number of Publications:	48(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: 2002 grant of Russian Foundation of Basic Research for young scientist 02-03-06206 2002 - 2004 grant of Russian Ministry of Education for young Ph.D. working in Educational Centers PD02-1.3-97 2004-2005 grant of President of Russian Federation for young russian scientists MK-1547.2004.3	
Office Address 	
	Kazan State Tecnological University, K.Marx, 68, Kazan, 420015, Russia, (8432)725939, none, masliy@kstu.ru	

List of Publications
 1.	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
 2.	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. 
 3.	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. 
 4.	A. 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. 
 5.	A. N. Maslii, M. S. Shapnik, and An. M. Kuznetsov Electroreduction of Zn(II) Hydroxy-complexes in Aqueous Electrolytes: A Quantum-chemical Study
Russian Journal of Electrochemistry, 37 (2001) 615-622. 
 6.	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. 
 7.	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. 

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

Application for INTAS support

Isaev T.A.

Petersburg Nuclear Physics Institute

Curriculum vitae	
of	
Timur Isaev 	
Personal data 	
Birthplace:	Chelyabinsk	
Birthdate:	22.11.1971	
Sex:	Male	
Citizenship:	russia	
Education and Degrees 	
PhD from	PNPI in 2004	
	Supervisor: Titov A.V.	
	Title: Ab initio calculations of the electronic structure of the lead atom and its compounds 	
Office Address 	
	Petersburg Nuclesr Physics Institute, Gagarina, Gatchina, 188300, Russia, 8(81271)46106, timisaev@pnpi.spb.ru	

List of Publications
 1.	Mosyagin N.S., Eliav E., Titov A.V., Kaldor U. J. Phys. B, 33 (2000) 667. 
 2.	Isaev T.A., Mosyagin N.S., Titov A.V. et al J.Phys.B, 33 (2000) 5139. 
 3.	Petrov A.N., Mosyagin N.S., Isaev T.A. et al Phys.Rev.Letters, 88 (2002) 073001. 
 4.	Isaev T.A., Mosyagin N.S., Titov A.V., Alekseyev A.B. Buenker R.J. Int.J.Quant.Chem., 88 (2002) 687-690. 
 5.	Isaev T.A., Petrov A.N., Mosyagin N.S., et al Phys. Rev. A (Rapid Comm.), 69 (2004) 030501(r). 

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

Application for participation in the Fock School

Starodubets E.E.

Kazan State Technological University, Department of Inorganic Chemistry, 420015, K.Marx St., 68, Kazan, Russia

Starting from 2001, I work as an assistant professor of Department of Inorganic Chemistry at Kazan State Technological University. My pedagogical activity comprises the practical and seminar training of the first-year students on the subject "General and Inorganic Chemistry". I have started my scientific work being the second-year student of Kazan State Technological University and have ended the post-graduation department of this university with protection of candidate dissertation. My thesis research has been devoted to investigation of mechanism of electroreduction of Zn(II) complexes with different ligands by experimental (voltamperic, chronoamperometry, etc.) and quantum-chemical methods. At present, I continue my research in this field. 
My scientific interests are: 
 1.	Quantum-chemical studies of the spatial and electronic structure of complex species, estimation of their innersphere and outsphere reorganization in the charge transfer process, determination of possible orientations of electrochemically active reagents with regard to cluster surface. 
 2.	Quantum-chemical calculations of important kinetic characteristics (activation energy, symmetry coefficient, etc.) and their comparison with experimental results. 
 3.	Investigation of the processes of cathodic reduction and anodic oxidation taking place on metal electrodes in water solution containing the complex species with various ligands (Edta, Cdta, tris, OH4-4--, etc.) by different experimental methods. 
As a co-worker, I carry out investigations dealing with the above problems that are supported by RFBRN and Russian ministry of education and science. The results of my scientific work are published in 7 papers and were reported in different conferences and scientific meetings. 
I would be very happy to take part in the Fock School as a student to study new sophisticated quantum-chemical methods and explore the possibilities of their employing in my investigations. In particular, I am greatly interested in the following themes: 
 1.	Advanced Electronic Structure Theory 
 2.	DFT Basics and problems 
 3.	Advanced Computational Techniques 
 4.	Reactivity and Catalysis 

Curriculum vitae	
of	
Elena Starodubets 	
Personal data 	
Birthplace:	Kazan	
Birthdate:	04.05.1973	
Sex:	Female	
Citizenship:	Russian Federation	
Education and Degrees 	
MSc from	Kazan State Technologin University in 1996	
	Supervisor: Shapnik M.S.	
	Title: Electrodeposition of Zinc Coatings from Electrolytes Based on Aminotris(hydroxymethyl)methane 	
	Mark: excellent	
PhD from	Kazan State Technologin University in 2001	
	Supervisor: Shapnik M.S.	
	Title: Mechanism of electrode processes with participation of Zn(II) complexes: the experiment and the quantum-chemical approach. 	
Other Education	The course of qualification level promotion : Application of computational technologies for scientific research and teaching process, KSTU, 2005	
Experience 	
	b initio and DFT studies of the spatial and electronic structure of complex species, estimation of their innersphere and outersphere reorganization in the charge transfer process, determination of possible orientations of electrochemically active reagents with regard to cluster surface using program packages Gaussian, Priroda and etc. Investigation of the processes of cathodic reduction and anodic oxidation taking place on metal electrodes in aqueous solution by different experimental methods (linear sweep voltammetry, rotaring ring-disk electrode techniques, chronoamperometry, etc.). Investigation of the processes of complexation in water solution by pH-metric titration. Composition of electrolytes for electrodeposition of different metals, examination of the conditions of electrode process.	
Research Interests 	
	Possibility of quantum-chemical simulation of various electrode reactions. Quantum-chemical studies of the spatial and electronic structure of complex species, estimation of their innersphere and outersphere reorganization in the charge transfer process, determination of possible orientations of electrochemically active reagents with regard to cluster surface. Quantum-chemical calculations of important kinetic characteristics (activation energy, symmetry coefficient, etc.) and their comparison with experimental results. Investigation of the processes of cathodic reduction and anodic oxidation taking place on metal electrodes in water solution containing the complex species with various ligands by different experimental methods.	
Research Advances 	
Number of Publications:	30	
	Electrochemical reduction of complexes Zn(II) on polycrystalline and monocrystalline zinc electrodes from aqueous solutions containing different ligands has been carefully studied by different experimental methods. The influence of the reactant concentration, temperature and pH of solutions on the kinetics of cathodic process was revealed. The mechanisms of electrode processes in different conditions were suggested. Anodic behaviour of zinc electrode in solutions with pH 3...14 containing different adducts has been studied. The spatial and electronic structure of Zn(II) complexes with different O-, N-containing ligands was determined by means of quantum-chemical methods. The innersphere and outersphere reorganization in the charge transfer process was studied for various Zn(II) complexes: aqua-, hydroxo-, mixed aquahydroxo- and [ZnEdta]2-. The possible orientations of electrochemically active reagents with regard to cluster surface were established. The experimental estimates of important kinetic characteristics (activation energy, symmetry coefficient, etc.) were found to be in qualitative agreement with predictions made on the basisis of quantum-chemical analysis.	
Office Address 	
	Каzan State Technological University, Каzan, Republic Tatarstan, Russia. е-mail: e_starodubets@kstu.ru, K.Marx St. 68, Kazan, 420015, Russia, (8432)725939, (8432)736030	

List of Publications
 1.	N. Sh. Miftahova, E. E. Starodubets, T. P. Petrova and M. S. Shapnik Electrodeposition of Copper and Zinc Coatings from Electrolytes Based on Aminotris(hydroxymethyl)methane Protection of Metals, 35 (1999) 248-252. 
 2.	R. R. Nazmutdinov, M. S. Shapnik, E. E. Starodubets, and T. P. Petrova Effect of the Ligand Nature in Zinc(II) Complexes on the Inner-Sphere Reorganization in the Electron Transfer Reactions Russian Journal of Electrochemistry, 38 (2002) 1339-1345. 
 3.	Starodubets E.E., Petrova T.P., Nazmutdinov R.R., Shapnik M.S. Electroreduction of Zn (II) complexes from low-acid solutions of CDTA. Bulletin of Kazan State Technological Univesity, (2004) 250-258. 

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

Ab initio calculation of the Hg2 and e1122 molecules

A.N.Petrov

Petersburg Nuclear Physics Institute, Russia

RESEARCH ACTIVITIES OF A.N.Petrov: 

My main scientific objective is development of ab initio methods and codes for very accurate relativistic calculation of electronic structure and properties of heavy atoms and molecules containing such atoms. In particular, the technique and codes for one-center restoration of proper shapes of four-component molecular spinors in cores of heavy atoms in molecules were developed with my participation. These methods are applied for computation of core properties of molecules after their two-component calculation with the generalized relativistic effective core potential (GRECP). The codes for calculating the hyperfine structure and many other properties described by operators concentrated near heavy nuclei, which are required to search for the electron EDM, nuclear anapole and Schiff moments etc. were also developed by me. In 2002 the first calculations of violation of space parity (P) and time-reversal invariance (T) in the TlF molecule with correlation included by the relativistic coupled cluster method were performed with these codes. In 2004, unique calculations of P,T-odd effects for the PbO molecule were performed by combining the relativistic coupled cluster and configuration interaction methods. The valence properties (such as potential curves, transition dipole moments, radiation lifetimes, emission spectra of the vibrational-rotational levels) of PbO and other molecules are studied currently. 

The study of quantum electrodynamics effects in molecules is also of my scientific interest. In collaboration with St.-Petersburg State University, the algorithm and codes for numerical Dirac-Fock-Breit calculations were developed accounting for different models of nuclear charge distribution. With these codes the generation procedure and the first GRECPs taking into account Breit effects were developed. 

On the IX-th session of the Fock School the calculations for spectroscopic constants of the ground electronic states of the e1122, and Hg2 molecules with the help of the GRECPs accounting for the Breit interaction will be presented. 

Curriculum vitae	
of	
Aleksander Petrov 	
Personal data 	
Birthplace:	Leningrad	
Birthdate:	17.10.1974	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
BSc from	St.-Petersburg State University in 1996	
	Supervisor: Panin A.I.	
	Title: Metastable cations including atoms of inert gases. 	
	Mark: 	
PhD from	St.-Petersburg State University in 2000	
	Supervisor: Khait Yu. G.	
	Title: Quantum-chemical study of possibility of generating laser radiation on the excimer cations HeNa+, NeNa+, and HeO+. 	
Experience 	
	My main scientific objective is development of ab initio methods and codes for very accurate relativistic calculation of electronic structure and properties of heavy atoms and molecules containing such atoms. The study of quantum electrodynamics effects in molecules is also of my scientific interest.	
Research Interests 	
	The valence properties (such as potential curves, transition dipole moments, radiation lifetimes, emission spectra of the vibrational-rotational levels) of PbO and other molecules are studied currently.	
Research Advances 	
Number of Publications:	12	
	The technique and codes for one-center restoration of proper shapes of four-component molecular spinors in cores of heavy atoms in molecules were developed with my participation. These methods are applied for computation of core properties of molecules after their two-component calculation with the generalized relativistic effective core potential (GRECP). The codes for calculating the hyperfine structure and many other properties described by operators concentrated near heavy nuclei, which are required to search for the electron EDM, nuclear anapole and Schiff moments etc. were also developed by me. In 2002 the first calculations of violation of space parity (P) and time-reversal invariance (T) in the TlF molecule with correlation included by the relativistic coupled cluster method were performed with these codes. In 2004, unique calculations of P,T-odd effects for the PbO molecule were performed by combining the relativistic coupled cluster and configuration interaction methods. In collaboration with St.-Petersburg State University, the algorithm and codes for numerical Dirac-Fock-Breit calculations were developed accounting for different models of nuclear charge distribution. With these codes the generation procedure and the first GRECPs taking into account Breit effects were developed.	
Office Address 	
	Petersburg Nuclear Physics Institute, researcher , Osvobogdenia, Sankt-Petersburg, 812, Russia, 1515871, 8127137196, sasha@AP5423.spb.edu	

List of Publications
 1.	A.N. Petrov and A.I. Panin Electronic Structure of the Excimer Emitting Systems of the Type Inert Gas-Alkali Metal: The HeNa+ Cation Optics and Spectroscopy, 86 (1999) 377. 
 2.	A.I.Panin, A.N.Petrov, and Yu.G. Khait Theoretical study of low-lying electronic states and emmision spectra of excimer ions HeNa+ and NeNa+ Theochem, 490 (1999) 189. 
 3.	A.N. Petrov, N.S. Mosyagin, T.A. Isaev, A.V. Titov, V.F. Ezhov, E. Eliav and U. Kaldor Calculation of the P,T-odd effects in TlF including electron correlation Phys.Rev.Lett., 88 (2002) 073001. 
 4.	T.A.Isaev, A.N.Petrov, N.S.Mosyagin, A.V.Titov, E.Eliav, U.Kaldor In search of the electron dipole moment: Ab initio calculations on PbO excited states
Phys. Rev. A (Rapid Comm.), 69 (2004) 030501(R). 
 5.	A.N.Petrov, N.S.Mosyagin, A.V.Titov, I.I.Tupitsyn Accounting for the Breit interaction in relativistic effective core potential calculatons of actinides
J. Phys. B, 37 (2004) 4621. 
 6.	A.N. Petrov, A.V. Titov, T.A. Isaev, N.S. Mosyagin and D. DeMille Configuration interaction calculation of hyperfine and P,T-odd constants on ^{207}PbO excited states for the electron EDM experiments submitted to Phys.Rev.Lett., E-print: http://arxiv.org/abs/physics/0409045, (). 

On the basis of the Advisors vote this Application received the overall mark 12 and has been selected for the support. 

Application for participation in the Fock School

Grishaeva T.N.

Kazan State Technological University, Department of Inorganic Chemistry, 420015, K.Marx St., 68, Kazan, Russia

At present I am taking part in preparation of the practical exersises for the students studing the course "Computatinal quantum chemistry". Moreover, I perform my scientific under direction of prof. Kuznetsov An.M. My investigation deals with quantum-chemical calculations of supramolecular systems, such as cucurbit[n]uriles and other organic cavitandes. Cucurbit[n]urils are one of the most famous cavitands (compounds with large inner cavity). They are known for host-guest complexation features, catalytic activity, molecular switch phenomena and also for their crystallizing and dissolving capatibilites. All of these feauters make these compounds very impotant objects of supramolecular chemistry. I study processes of cucurbit[n]urils formation (n=4-8) and processes of there interactions with some complexes of d-metals. 
I would like to take part in the work of the Fock School as a student, because I need to increase my knowledge in the field of quantum chemistry. Especially I am intrested in next topics of Fock School program, because they deal with my scientific work and my own interests: 
 •	Advanced Electronic Structure Theory 
 •	DFT Basics and problems 
 •	Advanced Computational Techniques 
 •	NanoSciences and Nanotechnology highlights 
 •	Modelling of biological systems 
 •	Reactivity and Catalysis 
and I am greatly interested to listen them. It was very usefull to meet and to discuss with people who work in theese scientific areas. It seems to me that taking part in this school can help me in my future work. 

Curriculum vitae	
of	
Tatiana Grishaeva 	
Personal data 	
Birthplace:	Zelenodolsk	
Birthdate:	28.11.1985	
Sex:	Female	
Citizenship:	Russian Federation	
Education and Degrees 	
Experience 	
	I am a student, so I am only on the begining of scientific work on the field of quantum chemistry.	
Research Interests 	
	1. Metallic cluster inclusion into organic cavitandes - cucurbit[n]urils. 2. Details of reactivity of some organic and inorganic species	
Office Address 	
	Kazan State Tecnological University,Department of Inorganick Chemistry, K.Marx, 68, Kazan, 420015, Russia, (8432)725939, none, The_Sky@inbox.ru	

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

LACW model for embedded carbon nanotubes

Makaev D.V.

Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, 119991 Moscow, Russia

I'm a post graduate student. I model the electronic structure of single-wall carbon nanotubes embedded in a crystal matrix by means of a linear augmented cylindrical wave method. Even before single-wall carbon nanotubes (SWCNTs) were synthesized, simple tight-binding calculations of the pi-electronic band structure and densities of states (DOS) predicted that SWCNTs could be either metallic or semiconducting depending on their geometry, indexed by two integers (n,m) that define the tube diameter and the chirality. The experimental DOS basically confirmed this model of the SWCNTs' electronic structure resulting in the realization of SWCNT based electronic devices. However, closer theoretical and experimental examinations have shown that the electronic structure of these materials differs substantially from the expectations of the original simple model. A fundamental change of the SWCNTs' properties is observed in going to the solid samples. For example, encapsulated SWCNTs in epitaxially grown semiconductor heterostructures show promises for realizing new semiconductor hybrid devices such as SWCNTs contacted by a two-dimensional electron gas. I have obtained that a delocalization of the nanotube electrons into the matrix region results in a strong band structure perturbation. In the case of armchair nanotubes, the delocalization is responsible for a high energy shift of the sigma-states and growth of the electron density of states at the Fermi level. For the semiconducting nanotubes, it causes a decay of the minimum energy gap and the formation of a metallic state. The effect of embedded nanotube metallization correlates with the transport properties of devices with nanotubes encapsulated in a semiconductor crystal. I have develop a simple model for the electronic structure of an embedded SWCNT. Our approach is based on a linear augmented cylindrical wave (LACW) method previously used to study the properties of SWCNTs. The LACW method is just a reformulation of the well-known linear augmented plane wave (LAPW) theory for cylindrical multiatomic systems. My publication Phys.Revs.B (in press)

Curriculum vitae	
of	
Dmitriy Makaev 	
Personal data 	
Birthplace:	Russia, MO, Kashira	
Birthdate:	25.10.1977	
Sex:	Male	
Citizenship:	Russian	
Education and Degrees 	
BSc from	Metal engeneering collage in 1996	
	Supervisor: Gorjachev	
	Title: Computers and engineering	
	Mark: 5	
MSc from	Moscow State Academy of Engeneering and Information in 2001	
	Supervisor: Korjagin	
	Title: OCR with using neural net	
	Mark: 5	
PhD from	Institute of General and Inorganic Chemistry RAS in 2004	
	Supervisor: Dyachkov	
	Title: Theory of nanotubes	
Other Education	none	
Experience 	
	quantum chemistry and mathematical chemistry	
Research Interests 	
	Chiral carbon nanotubes	
Research Advances 	
Number of Publications:	1	
	The electronic structure of single-wall carbon nanotubes embedded in a crystal matrix is calculated by means of a linear-augmented cylindrical wave method. A delocalization of the nanotube electrons into the matrix region results in a strong band-structure perturbation. In the case of armchair nanotubes, the delocalization is responsible for a high energy shift of the sstates and growth of the electron density of states at the Fermi level. For the semiconducting nanotubes, it causes a decay of the minimum energy gap and the formation of a metallic state. The effect of embedded nanotube metallization correlates with the transport properties of devices with nanotubes encapsulated in a semiconductor crystal. published in: PHYSICAL REVIEW B 71, 081101(R) (2005) Electronic structure of embedded carbon nanotubes	
Office Address 	
	Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, 119991, Russia, 9554820, 9541279, dima@lester.ru	

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

Carbon Nanotubes Doped with Nitrogen, Boron, and Oxygen

Nikulkina Anastassia

Institute of General and Inorganic Chemistry, Russian Academy of Science

I'm a post-graduate student. I study theoretically the effects of boron, nitrogen and oxygen impurity atoms on the band structure of carbon nanotubes with semiconductor or metallic conductivity. Boron and nitrogen are the most suitable dopants for an experimental study of doping of carbon nanotubes. Evidently, such impurity atoms should change the electronic structure of a nanotube. This work deals with the effect of boron, nitrogen, and oxygen impurity atoms on the band structure of carbon nanotubes with a semiconductor or metallic conductivity. The linearized augmented cylindrical waves (LACW) method was used to investigate the electronic properties of (15,0) and (16,0) zigzag and (5,5) armchair carbon nanotubes that contain boron, nitrogen, or oxygen atoms as substitutional impurities. Scattering curves and densities of electronic states were calculated. The calculations were performed in the muffin-tin (MT) approximation for an electronic potential. In terms of the LACW method, the atoms of a nanotube are enclosed between two impenetrable cylindershaped potential barriers; in the region of atoms, the electronic potential is spherically symmetrical; in the interatomic space, it is constant. The electronic spectrum of the system is governed by the free movement of electrons in the interatomic space of a cylindrical layer and by electron–atom scattering. To obtain basis wavefunctions, the wave equation is solved for these two regions. The solutions are combined so that the basis functions and their first derivatives are continuous at the boundaries of MT spheres. In the intrasphere space, the solution of the Schrödinger equation is a spherical wave that corresponds to the free movement of an electron in a cylindrical layer with impenetrable potential barriers; in the region of MT spheres, the solution is a function that describes electron movement in the field of a spherically symmetrical atomic potential. In this basis set, we calculated overlap integrals and matrix elements of the Hamiltonian for use in the design of the secular equation in order to determine the electron scattering laws for systems with a cylindrical structure. We've show that the doping of metallic carbon nanotubes is accompanied by a shift of the Fermi level and an order-of-magnitude increase in the density of states at this level. In doped semiconductor nanotubes, the band diagram changes from a semiconductor to a metallic character: the Fermi level shifts from the bandgap to the conduction band (upon nitrogen or oxygen doping) or to the valence band (upon boron doping).

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

Application for a financial support.

Glukhov D.V.

Application for a financial support. 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 – 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 (№ 99 1093). I hope that my application will be favorable considered. Sincerely yours, Dmitrii V. Glukhov CURRICULUM VITAE I. PERSONAL DATA SURNAME:Glukhov FIRST NAME:Dmitrii Official address: 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 Date and place of birth: 25th June 1976, Neftekamsk (Bashkortostan) Nationality: Russian Federation II. EDUCATION 1983-1993 Secondary school 1993–1999 KSTU Title of diploma theses: “Analysis of electronic density in molecules.” 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. III. CAREER Since January 2003 Assistant Chemical Cybernetics Department (KSTU) IV. AWARDS Frumkin is prize for young scientist (2003). List of publications 1. Nazmutdinov R.R., Glukhov D.V., Tsirlina G.A., Petrii O.A. , Russ. J. Electrochem. 2002. v.38. p.720. 2. Nazmutdinov R.R., Glukhov D.V., Tsirlina G.A., Petrii O.A. . Russian J. Electrochem., 2003. v.39. p.105-116. 3. Nazmutdinov R.R., Zinkicheva T.T., Glukhov D.V., Shapnik M.S. Russian J. Electrochem., 2003. v.39. p.744-751. 4. Nazmutdinov R.R., Glukhov D.V., Petrii O.A., Tsirlina G.A., Botukhova G.N. //J. Electroanal. Chem., 2003. v.552. p.261-278. 5. Tsirlina G. A, Petrii O. A., Nazmutdinov R. R and D. V. Glukhov (Russian J. Electrochemistry (2002) 38, No. 2, 132–140. Translated from Elektrokhimiya (2002) 38, No. 2, 154–163) 6. Marina I. Borzenko M.I, Nazmutdinov R.R. , Glukhov D.V., Tsirlina G.A. and Probst M. // (Chem. Phys (2005) submitted) 

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

Alexandrov

I am graduate student of Saint-Petersburg State University, Chemistry Department. I have bachelor’s degree (first class degree) and continue my education as a student of Quantum Chemistry chair to get master’s degree. My scientific supervisor is Professor R. A. Evarestov who is the head of Quantum Chemistry chair. I specialize in Quantum Chemistry of Solid State field and the main line of my scientific activity is the first-principles simulations of the electronic and structural properties of materials. For ab initio calculations I use several modern computer codes such as CASTEP, VASP and CRYSTAL2003. Moreover, the essential aspect of theoretical investigations of solids in our scientific group is application of group theory for symmetry analysis of crystals. So application of site symmetry in crystals may be very productive for implementation new theoretical approaches and obtaining local characteristics of the electronic structures of different crystalline systems. At the present time I focus on ab initio density-functional theory calculations of perovskite-like structures such as SrZrO3, SrTiO3, PbTi O3. These systems are of interest from technological point of view (fuel cells, sensors, etc.) and are intensively studied during the last few decades. However, as far as I know the only one plane wave calculation of SrZrO3 cubic phase was performed. For the rest of crystals additional theoretical information is required. Therefore, there is necessity to shed light on the different characteristics of the electronic structures of mentioned systems. For analysis of the electronic structures, density of states, electronic bands, chemical bonding I perform DFT simulations both in the plane wave and linear combination of atomic orbitals basis sets. Some results of this investigation were published in Physica Status Solidi (b) journal (242, No. 2, R11-R13, 2005). In the future I am planning to continue the first-principles simulations of different materials and calculate not only bulk properties but also their surface properties. Furthermore, I intend to apply molecular dynamics and other techniques for extracting additional information about crystalline systems. I would like to get the financial support of my participation in the Fock School to have opportunity to broaden my scientific horizon. 

Curriculum vitae	
of	
Vitaliy Alexandrov 	
Personal data 	
Birthplace:	Inta, Komi Republic	
Birthdate:	15.06.1982	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
BSc from	Chemistry Department of Saint-Petersburg State University in 2004	
	Supervisor: Malev V.V.	
	Title: Cyclic voltamperometry and low-amplitude chronoamperometry of Ni-Schiff complex. 	
	Mark: 5	
Research Interests 	
	Density-functional theory calculations of perovskite-like structures using plane wave (CASTEP, VASP codes) and linear combination of atomic orbitals (CRYSTAL2003) basis sets.	
Research Advances 	
Number of Publications:	1	
	1) The first-principles simulations of solids (electronic and structural properties); 2) symmetry analysis of crystals.	
Office Address 	
	Postgraduate student, Botanicheskaya, Saint-Petersburg, 198504, Russia, 2247584, 4286939, vital82@inbox.ru	

List of Publications
 1.	R.A.Evarestov,A.V.Bandura,V.E.Alexandrov, and E.A.Kotomin DFT LCAO and plane wave calculations of SrZrO3
Physica Status Solidi (b) , 242 (2005) R11-R13. 

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

Application for financial support from Organizers of Fock School

T.A. Grinev

Laboratory Of Molecular Structure And Quantum Mechanics, Department of Chemistry, Moscow State University, Moscow 119992, Russia

Our current field of research is concerned with such part of chemical physics as the gas-phase formation of weakly bound Van-der-Waals complexes which consist of the atomic anion (A-) and diatomic molecule (BC) in general notations, so these systems can be represented by the formula A-...BC. The subject of interest is the detachment of the electron from the A- anion induced by the incident photon (known as the photodetachment process). The intensity of photodetachment process is (up to the constant factor) equal to the square of the modulus of the dipole operator transitional matrix element in the space-fixed coordinate system. The latter in fact is the first rank spherical tensorial operator, so it is convenient to transform it from body-fixed to space-fixed coordinate system for the evaluation of the dipole operator transitional matrix element. We implement two approaches to the photodetachment which are based on the representations of total wave functions of the initial Van-der-Waals complex A-...BC and final complex A...BC. The adiabatic approach assumes full separation of electronic and nuclear motion so the total wave function can be represented by a product of nuclear and electronic wave functions. Nuclear wave functions are evaluated by means of linear variation method in the appropriate nuclear basis constructed from one-dimensional nuclear wave functions. An alternative way to solve the photodetachment problem lies within the framework of diabatic approach. A case of homonuclear systems (A-...B2, where B2 = H2, D2) represent some special interest, because a remarkable deviation from natural ratio of ortho/para nuclear spin forms of A-...B2(o) and A-...B2(p) is observed in the IR spectra. It is explained by the existence of ortho/para ligand exchange reactions in the gas phase, resulting in the deviation mentioned above. The situation is explicitly considered in paper [1]. Papers published by the author (Grinev T.A.) 1. Buchachenko A. A., Grinev T. A., Klos J., Bieske E. J., Szczęśniak M. M., Chalasiński G. Ab initio potential energy and dipole moment surfaces, infrared spectra, and vibrational predissociation dynamics of the 35Cl-...H2/D2 complexes //J. Chem. Phys.-2003.-V.119,N.24.-P. 12931-12945. 2. Buchachenko A. A., Grinev T. A. Infrared spectra and dynamics of Cl-…H2 and Cl-…D2 complexes: an ab initio study //8-th Session of the V. A. Fock School on Quantum and Computational Chemistry. Velikiy Novgorod, 26-30 April 2004, Book of Abstracts, p. 61. 

Curriculum vitae	
of	
Timur Grinev 	
Personal data 	
Birthplace:	Novosibirsk, Russia	
Birthdate:	14.05.1982	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
BSc from	Moscow State University, Chemistry Department in 2004	
	Supervisor: A.A. Buchachenko	
	Title: Theoretical investigation of infrared spectra of anionic chlorine and bromine complexes with hydrogen and deuterium 	
	Mark: Excel. 	
PhD from	Moscow State University, Chemistry Department in 2004 - 2007	
	Supervisor: A.A. Buchachenko	
	Title: Photoelectronic spectra of weakly bound Van der Waals complexes and clusters (Preliminary title) 	
Experience 	
	V.A. Fock School on Quantum and Computational Chemistry 2004 Poster Session 1 Publication in J. Chem. Phys. (2003)	
Research Interests 	
	Photoelectronic spectra of triatomic Van der Waals complexes of general A-...BC type	
Research Advances 	
Number of Publications:	2	
	Field of research: chemical physics. Formation, internal nuclear dynamics, infrared (IR) and photoelectronic spectra of weakly bound Van der Waals complexes and clusters	
Office Address 	
	Vorobjevi gori, Moscow, 119899, Russia, +79263543085, -, tgrinev@mail.ru	

List of Publications
 1.	Buchachenko A. A., Grinev T. A., Klos J., Bieske E. J., Szczesniak M. M., Chalasinski G. Ab initio potential energy and dipole moment surfaces, infrared spectra, and vibrational predissociation dynamics of the 35Cl-...H2/D2 complexes J. Chem. Phys., 119 (2003) 12931-12945. 
 2.	A.A. Buchachenko and T.A. Grinev Infrared spectra and dynamics of Cl-...H2 and Cl-...D2 complexes: an ab initio study [917]
, (2004) Vol. 8, No. 33 http://82.179.228.225/fock/proceedings/8/917/. 
 3.	Grinev T.A., Buchachenko A.A. Photoelectron spectra intensities of weakly bound anions: Case of atomic anion with diatomic molecule complex
Submitted to: Optics and Spectroscopy (Russia), (2005) 20 pages. 

On the basis of the Advisors vote this Application received the overall mark 12 and has been selected for the support. 

Andrei Toutoukine

Ivanovo State University of Chemistry and Technology, Ivanovo, Russia

I am 28 years old scientist working in the area of structural chemistry. My interests include mainly the ab-initio and DFT computational and experimental (like gas electron diffraction) methods applied to the molecular structure. 
In year 2003 I obtained Ph.D. degree in Physical Chemistry. Thesis: Molecular Structure and Energetics of Uranium and Zirconium Borohydrides, Dialkylzinc Molecules and Phenylperdeuterostannane. All the work was done under Prof. Arne Haaland at the University of Oslo (Norway). These projects included the high level DFT calculations and the electron scattering intensities analyses done by us along with the results of the vibrational or electronic spectra studies done by our colleagues at different scientific groups. 
Probably the most interesting project was the study of the structure of Uranium Borohydrides. We used DFT methods in zeroth order regular approximation which allows to estimate some relativistic effects such as spin-orbit coupling. The calculated structure and the barriers to the internal rotation of BH4 groups agreed with the results of electron diffraction but did not describe the IR spectra of free molecules due to Jahn-Teller effect. The spectrum must be described at the higher level of theory. 
The study on Dialkylzinc molecules was very reliable since both DFT and electron diffraction describe the properties of zinc-carbon bond very well. We had found the dependence of the bond length its strength and polarity on the number of hydrogens substituted by methyl groups at alpha-carbon or beta-carbon in the alkyl chains. The effect of substitution of carbon by silicon in ditertiarybutylzink was also described. 
The study on Phenylperdeuterostannane molecule was a small part of the large project devoted to the synthesis the tin-germanium semiconductor layers. Our colleagues in US had found the path to obtain such a layers with the fraction of tin widely varying, while our goal was the description of the transfer agent's molecular structure. 
These days I am working on a project devoted to the systematic investigation of the first row transitional metals dihalides under Prof. Victor G. Solomonik (Russia). Our main goal is to study the effect of the basis set and the computational level on the accuracy of the structural properties. Certainly our research will shed light on the existing disagreements between the results obtained by different people at different levels of theory. 

Curriculum vitae	
of	
Andrei Toutoukine 	
Personal data 	
Birthplace:	Ivanovo, Russia	
Birthdate:	01.11.1976	
Sex:	Male	
Citizenship:	Russian Federation	
Education and Degrees 	
BSc from	Ivanovo State University of Chemistry and Technology in 1998	
	Supervisor: Dr. S. A. Shlykov	
	Title: Thermodynamical Properties of Gaseous Beryllium Diiodide.	
	Mark: perfect, cum laude	
MSc from	Ivanovo State University of Chemistry and Technology in 2000	
	Supervisor: Dr. S. A. Shlykov	
	Title: Molecular Structure of BeI2 and CdF2, Using Gas Electron Diffraction	
	Mark: perfect	
PhD from	Ivanovo State University of Chemistry and Technology in 2003	
	Supervisor: Dr. S. A. Shlykov (formally), Prof. A. Haaland (actually)	
	Title: Molecular Structure and Energetics of Uranium and Zirconium Borohydrides, some Dialkylzink molecules and Phenylperdeuterostannane	
Other Education	2000-2002 Doctoral Student at the University of Oslo, Norway. During this period (18 months) almost all the work on my Ph.D. thesis was done under supervision of Professor Arne Haaland.	
Experience 	
	2002-present Associate Professor at Physics Dept., Ivanovo State University of Chemistry and Technology. I am responsible for physical laboratory and problems in General Physics course.	
Research Interests 	
	Molecular Structure, using ab-initio methods. Calculations on open shell molecules accounting for both dynamical and non-dynamical electron correlation and spin-orbit coupling.	
Research Advances 	
Number of Publications:	13	
	I learnt to use different techniques in studying molecules, like mass-spectrometry, electron diffraction and quantum chemical calculations (DFT). Since very recent time I am involved in the project devoted to systematic study of first row transitional metals dihalides, using ab-initio methods including CASSCF, MPQDPT2 and CC in the group of Prof. Victor G. Solomonik at my home university.	
Office Address 	
	Physics Dept., Ivanovo State University of Chemistry and Technology, Engels av. 7, 153000 Ivanovo, Russia. e-mail: tut@isuct.ru	

List of Publications
 1.	A. Haaland, D. J. Shorokhov, A. V. Tutukin, H. V. Volden, O. Swang, G. S. McGrady, N. Kaltsoyannis, A. J. Downs, C. Y. Tang, J. F. C. Turner Molecular Structures of two tetrakis(tetrahydroborates), Zr(BH4)4 and U(BH4)4: equilibrium conformations and barriers to internal rotation of the triply bridging BH4 groups Inorganic Chemistry, 41 (2002) 6646-6655. 
 2.	A. J. Downs, G. S. McGrady, J. C. Green, A. Haaland, A. V. Tutukin, H. V. Volden, K.-A. Oestby Dimethyl-, diethyl-, di-iso-propyl-, di-n-propyl-, di-tert-butyl-, di-neo-pentyl and di-(sila-neo-pentyl)-zinc, (2002). 
 3.	J. Taraci, S. Zollner, M. R. McCartney, J. Menendez, M. A. Santa-Aranda, D. J. Smith, A. Haaland, A. V. Tutukin, G. Gundersen, G. Wolf, J. Kouvetakis.Synthesis of silicon based infrared semiconductors in the Ge-Sn system using molecular chemistry methods J. American Chemical Society, 123 (2001) 10980-10987 . 
 4.	A. Haaland, D. J. Shorokhov, A. V. Tutukin, H. V. Volden, O. Swang, G. S. McGrady, A. J. Downs, C. V. Tang, J. F. C. Turner, N. Kaltsoyannis Zirconium(IV) tetrahydroborate and Uranium(IV) tetrahydroborate, (2001). 
 5.	A. V. Tutukin and S. A. Shlykov
Study of the molecular structure of BeI2 by Electron Diffraction with the mass-spectrometric vapor phase composition. In Proceedings of the International Student's Conference "Development, Environment, Chemical Engineering", (2000) 211. 
 6.	S. A. Shlykov, A. V. Tutukin, and G. V. Girichev Thermodynamic Characteristics of Beryllium Diiodide Russian Journal of Physical Chemistry, 74 (2000) 343-344. 
 7.	G. L. Maltseva, R. M. Moskvina, O. Zhuravleva and A. Tutukin The use of Internet in foreign language studying. In proceedings of the Local Scientific and Methodological Conference "Problems of the Remote Education", (2000) 43. 
 8.	A. V. Tutukin and E. M. Zolina To the mystery of Socrato (on F. Mautner's novell "Xantippe"). In proceedings of the I-st International Seminar School "Ways and Means of Lingual and Verbal Culture Formation" , (1998) 135-136. 
 9.	A. V. Tutukin, S. A. Shlykov, N. I. Giricheva and G. V. Girichev Thermodynamic Characteristics of Beryllium Diiodide monomer and dimer. In proceedings of the XII-th Young Scientists' Conference on Chemistry and Technology, (1998) 16. 

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

Quantum-chemical semiempirical study of metalloporphyrins catalytical activity

Kudriavtsev

MSU, Chem. Dep.

In Moscow State University the main area of my interests is physical chemistry. I were studieng in group of theoretical and physical chemistry (11-th group) and now I'm about to graduate from Moscow University.

On the second year of my education I worked in sinthesize of metalloporphyrins and related compounds. Then I began to study a quantum chemistry of first row transition metal comlexes with some semiempirical methods like ECF (Effective Crystal Field, authors A. V. Soudackov and A. L. Tchougreeff). Firstly I tried to find parameterization of ECF-method for metals with valence 3. Parameterization for valence 2 were already known but there wasn't a common parameterization for 2 and 3. The last is still under investigation. This research may help to understand or to get closer to understanding of complex bonding. 

Currently my work is related to quantum chemistry of Mn(II) (d5), Fe(II) (d6) and Fe(III) (d6) porphyrins where porphyrin ring contains meso-substituents. This compounds imitate catalitycal activity of natural enzymes such as monooxygenase and cytochromes. Calculated with programme ECF-2.5 d-d-spectras of metalloporphyrins under consideration shows relation between energies of low lieing exited states of complexes and type of meso-substituents. Type also influences on energies of charge transfer transitions (also calculated with ECF-2.5). Parameters for this investigation taken separatly for valences 2 and 3 (not common). In future we will use a common parameterization. 

ECF-method is already helped in solving of Fe(II) Porphyrin ground state problem. Our calculations with our parameters for Fe(II) gives 3E term for tetraphenilporphyrinate complex.

There are also many experimental data on Moessbauer spectras for Fe(II) and Fe(III) complexes wich may help in investigation of common parameterization. A new programme ehcf-sindo1 (authors A. V. Soudackov and A. L. Tchougreeff) calculates theoretical Moessbauer spectras and would be useful in this study.

Curriculum vitae	
of	
Yuriy Kudriavtsev 	
Personal data 	
Birthplace:	Balkhash t., Kazakhstan	
Birthdate:	02.04.1983	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
BSc from	Moscow State University in 2000	
	Supervisor: A. L. Tchougreeff	
	Title: Taking into account a Coulomb interaction between charged first row transition metal organic complexes in molecular crystals for calculation of crystal formation energy.	
	Mark: 4	
Other Education	International Mendeleev Chemistry Olympiad (Minsk - 1999, Baku - 2000) International Chemistry Olympiad (Copenhagen - 2000)	
Experience 	
	Fortran, C, C++, PHP programming HTML 4.0 Linux, Unix-Administration School Chemistry teaching (6 months)	
Research Interests 	
	Quantum Chemical research of catalitical activity of metalloporphyrins with semiempirical quantum chemical method of Effective Crystal Field (ECF). Searching for common parameterization of first row transition metals with valences II and III for ECF-method. Calculation of Moessbauer spactras of Fe(II) and Fe(III) complexes with ECF/SINDO1-method (programm ehcf-sindo1, authors - A. V. Soudackov, A. L. Tchougreeff). Searching for new xml-representation of quantum chemical information.	
Research Advances 	
Number of Publications:	0	
	2001 - synthesis of 9 new supramolecular inorganic compounds: HgP_4[CuCl_6], HgP_4[CuBr_6], HgAs_4[CuCl_6], HgAs_4[CuBr_6], HgAs_4[CuI_6], HgSb_4[CuCl_6], HgSb_4[CuBr_6], HgSb_4[CuI_6], HgBi_4[CuI_6](traces) - Inorganic Synthesis Laboratory, MSU Chemistry Department (course work, supervizor - Andrei V. Shevelkov, Ph. D., Associate Proffesor). 2002 - synthesis of some N-substituted aza-crown esters and complexation with Co(II); synthesis of Co(II) meso-substituted porphyrinates - Elementorganic Compounds Laboratory, MSU Chemistry Department (supervizor - G. Artamkina, Ph. D.) 2004 - Found parameterization of Effective Crystal Field method (authors - A. V. Soudackov, A. L. Tchougreeff) for first row transition metal complexes with central ion valence III.	
Office Address 	
	MSU, Leninskie Gory, Moscow, 117234, Russia, einkud@inbox.ru	

List of Publications
 1.	Yu. A. Kudriavtsev, A. L. Tchougreeff EHCF study of Mn(II), Fe(III) and Fe(II) meso-substituted porphyrinates, (2005) 1. 

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

Index based General State-Specific Multireference Coupled Cluster Theory.

Dmitry I. Lyakh

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

The coupled cluster (CC) theory has become one of the most popular method for non-empirical quantum-chemical calculations of small- and medium-size molecular systems. The main feature of the CC wave function is an exponential form which is a guarantee of the size extensivity and high level of the account of the electron correlation energy. The CC approach very well works near the equilibrium geometry but falls down when one needs to describe chemical bond breaking process because of increasing of contributions from the higher level excitations. So it is important to include higher excitations (or some of them) to resolve this problem. Two difficulties appear in this way. First the complexity of the working equations rises very rapidly with increasing of the level of the included excitations. Second, in general it is not known what level of the excitations we have to use for correct description of the given chemical system. To resolve the first problem, an algorithm for automated generation of the diagrammatic representation, algebraic formulas and the corresponding computer code of the CC method with an arbitrary level of the electronic excitations has been developed [1]. The method was implemented in a general CC case as well as for special application in the so-called State-Specific Multi-Reference CC theory (SSMRCC) which is based on the concept of a "formal reference state". To resolve the second problem, the set of new cumulative indices which describes the configurational structure and the degree of multi-configurationality of an arbitrary CC wave function has been proposed [2]. The indices calculated for the low level approach CCSD (CC theory with single and double excitations) show the importance of non-dynamical correlation effects in the systems under consideration. This diagnostic can be used to examine the configuration nature of the CC wave function and to determine the most appropriate level of the CC method that one needs to employ to describe the system. Some numerical tests were performed for chemical structures with different degrees of degeneracy. Also test calculations were performed for several small molecules (BH, FH, F2, LiH, Li2, H2O etc.) at the different interatomic distances. The presented SSMRCC model provides the energies of states very close to the full configuration interaction results (FCI). References: 1. D.I.Lyakh, V.V.Ivanov, L.Adamowicz, J.Chem.Phys., 122. 024108 (2005). 2. V.V.Ivanov, D.I.Lyakh, L.Adamowicz, Mol.Phys. accepted for publication. 

Curriculum vitae	
of	
Dmitriy Lyakh 	
Personal data 	
Birthplace:	Severodonetsk, Lugansk region, Ukraine	
Birthdate:	21.03.1983	
Sex:	Male	
Citizenship:	Ukrainian	
Education and Degrees 	
BSc from	Kharkov National University, Department of Chemistry. in 2004	
	Supervisor: Dr. Vladimir V. Ivanov	
	Title: The coupled cluster theory with the exact accounting of the higher order excitations. 	
	Mark: Excellent	
Experience 	
	Student MS.	
Research Interests 	
	The Electrone Correlation Phenomena in molecules. The state-specific multi-referernce coupled cluster theory. Intermolecular interaction. Potential energy surfaces of the chemical proccesses.	
Research Advances 	
Number of Publications:	4	
	Special awards of the chemistry department. Special award of the City executive committee.	
Office Address 	
	Student, Svobody square, 4, Kharkov, 61000, Ukraine, 80509708217, lyakh@univer.kharkov.ua	

List of Publications
 1.	Dmitry I. Lyakh Automated generation of coupled-cluster diagrams: Implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference. The Journal of Chemical Physics, 122 (2005) 13. 
 2.	Dmitry I. Lyakh The automated generation of coupled cluster diagrams. Cluster expansion which includes three particle excitations. Khakov University Bulletin., 1 (Chemistry) (2002) 15-20. 
 3.	Dmitry I. Lyakh The coupled-cluster theory with exact account of four-particle excitations with computer aided cluster diagram generation method.
Khakov University Bulletin., 1 (Chemistry) (2003) 9-13. 
 4.	Dmitry I. Lyakh New indices for describing the multi-configurational nature of the coupled cluster wave function. Molecular Physics, accepted for publication (2005). 

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

Spherical waves for clusters

Kuznetsov B.S.

Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, 119991 Russia

Linear augmented spherical wave method for calculation of the electronic structure of clusters with an approximately spherical geometry is developed. Our approach is related to the augmented-spherical-wave (ASW) method for crystals. The cluster-LASW method is an extension of the LAPW and ASW methods commonly used in solid-state physics to the theory of polyatomic systems. From this point of view, this method is similar to the molecular scattered-wave Xalpha method that is an extension of the Green function method in the crystals band structure theory. For an electron potential of a cluster, we use the local density functional and muffin-tin approximations. We consider the most general case of a spherical cluster with an interior cavity. We assume that the movement of electrons in the space between MT spheres is confined by two impenetrable spherical barriers. In the space between MT spheres, we find the basis functions as the solutions of the Schrodinger equation for a free electron movement. Inside the MT spheres, the basis functions are expanded in the spherical harmonics. As the first application, we have calculated the electronic levels of a C20 fullerene that is the smallest spherical molecule with a cavity. A character of convergence of the C20 energy levels depending on the number of basis functions and orbital momentum l is investigated. One needs between 6 and 8 functions per atom for convergence. A rate of convergence of the C20 energy levels versus l decreases as one goes to the cluster states originating from the spherical waves with larger values of the orbital momentum L. One obtains reasonable convergance with l between 10 and 13. The ground state of the C20 cluster is characterized by open shell with two electrons at the degenerate level. Our the highest occupied orbital-lowest unoccupied orbital gaps equal to 1.49 eV can be compared with the spherical jellium (1.54 eV) and the LCAO (1.85 eV) results. Moreover we have calculated electronic structure of C60, Si20, P20. The electronic spectrum of the spherical cluster is attributed to a free movement of electrons in a spherical layer with a scattering from the atomic spheres. REFERENCES: 1. D'yachkov P.N. and Kuznetsov B.S., Linear Augmented Spherical Wave Method for Spherical Clusters, Doklady Physical Chemistry, 2004, V. 395, p. 57 (English Translation) 2. Kuznetsov B.S. and D'yachkov P.N., Linear augmented spherical wave method and its application to fullerenes electronic structure, Rus. Chem. Bul. (in press).

Curriculum vitae	
of	
Boris Kuznetsov 	
Personal data 	
Birthplace:	Moscow	
Birthdate:	10.02.1978	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
BSc from	Moscow Institute of Steel and Alloys in 2000	
	Supervisor: Polushin	
	Title: Temperature fields modelling	
	Mark: 5	
PhD from	Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of in 2004	
	Supervisor: Dyackov	
	Title: Cluster Linear Augmented-Spherical-Wave Method and Fullerenes Electronic Structure	
Experience 	
	Quantum and Computation Chemistry	
Research Interests 	
	Electronic Structure of Nanomaterials	
Research Advances 	
Number of Publications:	1	
	Linear augmented spherical wave method for calculation of the electronic structure of clusters with an approximately spherical geometry is developed. Our approach is related to the augmented-spherical-wave (ASW) method for crystals. The cluster-LASW method is an extension of the LAPW and ASW methods commonly used in solid-state physics to the theory of polyatomic systems. From this point of view, this method is similar to the molecular scattered-wave Xalpha method that is an extension of the Green function method in the crystals band structure theory. For an electron potential of a cluster, we use the local density functional and muffin-tin approximations. We consider the most general case of a spherical cluster with an interior cavity. We assume that the movement of electrons in the space between MT spheres is confined by two impenetrable spherical barriers. In the space between MT spheres, we find the basis functions as the solutions of the Schrodinger equation for a free electron movement. Inside the MT spheres, the basis functions are expanded in the spherical harmonics. As the first application, we have calculated the electronic levels of a C20 fullerene that is the smallest spherical molecule with a cavity. A character of convergence of the C20 energy levels depending on the number of basis functions and orbital momentum l is investigated. One needs between 6 and 8 functions per atom for convergence. A rate of convergence of the C20 energy levels versus l decreases as one goes to the cluster states originating from the spherical waves with larger values of the orbital momentum L. One obtains reasonable convergance with l between 10 and 13. The ground state of the C20 cluster is characterized by open shell with two electrons at the degenerate level. Our the highest occupied orbital-lowest unoccupied orbital gaps equal to 1.49 eV can be compared with the spherical jellium (1.54 eV) and the LCAO (1.85 eV) results. Moreover we have calculated electronic structure of C60, Si20, P20. The electronic spectrum of the spherical cluster is attributed to a free movement of electrons in a spherical layer with a scattering from the atomic spheres.	
Office Address 	
	Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, 119991, Russia, 955-48-20, boriskuzma@mail.ru	

List of Publications
 1.	Pavel N. Dyachkov and Boris S. Kuznetsov Linear Augmented Spherical Wave Method for Spherical Clusters Doklady Chemistry, 395 (2004) 5. 

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

Ab initio and semi-empirical electronic properties of nanotubes

Golovacheva A. Yu.

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

I’m an undergraduate student of the Department of Material Science of Moscow State University. I has bachelor's degree of material science in direction “Physics, Chemistry and mechanics of materials”. I work in Laboratory of Molecular Structure and Quantum Mechanics of MSU Chemistry Department. Also I’m doing practical work in Laboratory of Quantum Chemistry of Kurnakov Institute of General and Inorganic Chemistry, RAS. The aim of my work is to study of nanomaterials using the quantum chemistry methods. My current interests are related to applications of tight binding and cylindrical wave approximations to variety of nanotubes. In the first part of my work, the π-electron effective Hamiltonians are applied to elucidation of the single-walled (5, 5) and (9, 0) carbon nanotubes properties. In our work, in order to study the end effect dependent properties, the finite size open fibers and caped tubes are considered. Results of calculations using effective Hückel Hamiltonian are presented. Dependence of the electronic properties of the graphene tubules on different structural parameters (such as the length and the topology of the tubule, the number of the benzenoid rings in the bracelet) is of the most interest. For example, the model predicts that the degeneracy of the one-electron energy levels, in particular, the HOMO-LUMO energies, the appearance of the non-bonding MOs and other important features of the energy spectrum are strongly dependent on the structure, size and topology of the tubules. An influence of the tube-cap interaction on the tubules electronic properties is discussed in detail. Charge distribution and its dependence on tubules length and on the presence of the cap are obtained. Peculiarity of the behavior of a free radical fluorine addition reaction and order of free radical addition are studied. In the second part of my work, the GaN-nanotubes are studied. Electronic structure of single-walled GaN-nanotube is calculated in terms of a linear augmented cylindrical wave (LACW) method. In the LACW method the one-electron potential is used and is constructed using a muffin-tin (MT) approximation. Armchair and zigzag nanotube of various diameter are under investigation. Dependence of electronic band structure on diameter of the tubules is studied. 

Curriculum vitae	
of	
Anna Golovacheva 	
Personal data 	
Birthplace:	Solntsevo	
Birthdate:	22.02.1983	
Sex:	Female	
Citizenship:	the Russian Federation	
Education and Degrees 	
BSc from	Moscow State University in 2004	
	Supervisor: Scherbinin A.V.	
	Title: Study of the electronic properties of carbon nanotubes in pi-electron hamiltonian approaches 	
	Mark: 5	
Experience 	
	Research assistant in Quantum Chemistry Laboratory of Algodign LLC	
Research Interests 	
	Electronic properties of various nanotube within different quantum chemistry methods	
Office Address 	
	Moscow, 119234, Leninskie Gory, Chemistry Department, Laboratory of Molecular Structure and Quantum mechanics fax: 8(095)932-88-46 ph.: 8(095)939-22-86	

List of Publications
 1.	A.Yu.Bogomolova(Golovacheva), A.Yu.Ermilov, A.V.Scherbinin Potential curves of the Be2 molecule in cylinder-like cavities International Journal of Quantim Chemistry, 100 (2004) 581-588. 
 2.	A.Yu.Bogomolova, A.Yu.Ermilov, A.V.Scherbinin Modeling of behaviour of Be, Be2 system in high symmetry cavities, (2003) 252. 
 3.	A.Yu.Bogomolova (Golovacheva) Potential curvaes of the Be2 molecule in cylinder-like cavity, (2003) 759. 
 4.	A.Yu.Bogomolova (Golovacheva), A.V.Scherbinin, A.V.Zaitsevskii Simulation of the electronic structure of finite graphene tubules within the Pi-electron effective Hamiltonian approximation , (2004) 69. 

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

TEORETICAL RESEARCH OF π-STACKING IN ARYLAZATHIENES SYSTEMS 

Serebryakova O.L. 

Chelyabinsk state university, N.N.Vorozhtsov Novosibirsk Institute of Organic Chemistry

As is known, the tweezer-like arylazathienes (Z,Z)-Ar-N=S=N-Ar1 are involved in arene – arene interactions in crystal structures. The π-π-interactions in dimerics systems of arylazathienes (Ar, Ar1 = 2,6-dimethylphenyl, 2,4,6-tribromophenyl, 2,6-dibromophenyl, pentafluorophenyl and 2,6-dichlorophenyl, 2,6-difluorophenyl) are investigated. Topological analysis of electronic density (Rho) and Laplasian (ab initio DFT B3LYP/6-31G (d,p)) has been performed by means of Bader’s algorithm for the pairs of molecules, adjacent to each other by aromatic rings. The critical points (CP) of electronic density (3;-1) in intermolecular space between aromatic rings were found. Critical points are located in π-stacking, in a cavity of a tweezer-like structures and near the azathienic groups (-N=S=N-). The value and the number of CP is depends on substitutes and the distance between aromatic rings. The maximum number (10) of CP at π-stacking was observed in case Ar = 2,4,6-tribromophenyl, and the minimum (2) is in case Ar = 2,6-difluorophenyl. Average value of critical points in π-stacking is 0.003-0.005. In series of substitutes F – Cl – Br increase of average value Rho in the area of π-stacking interactions is observed. Average value of Laplasian ranges from 0.001 to 0.0014. The minimal value is case methyl substitutes in rings, maximum (0.014) for Ar = 2,6-difluorophenyl. The dependents of average value of electronic density upon the interplant distances are established. With increase of the distances between the planes in which aromatic rings of adjacent molecules are located, the electronic density is reduced. This dependence is a linear type with factor of correlation 0.99 for electronic density and 0.95 for Laplasian. The integration of electronic density by covalence bonds in monomers and dimmers has been carried out. With transition from monomers structures to dimeres the integral value of electronic density decrease as a result of its being displaced to the area of π-stacking interactions. 

Curriculum vitae	
of	
Olga Serebryakova 	
Personal data 	
Birthplace:	Yuryuzany	
Birthdate:	21.07.1982	
Sex:	Female	
Citizenship:	Russia	
Education and Degrees 	
MSc from	Chelyabinsk state university in 2	
	Supervisor: Potemkin V.A.	
	Title: Teoretical research of п-stacking interactions in tweezer-like azathienic systems	
	Mark: 	
Research Interests 	
	п-stacking interaction,quantum topological analysis of electronic density,non-planar tweezer-like azathienic structures, electron localization functions	
Office Address 	
	Chelyabinsk state university, Br. Kashirinih, Chelyabinsk, 454021, Russia, 3512419012, 3512420925, pva@csu.ru	

List of Publications
 1.	Serebryakova O.L.,Potemkin V.A.,Bartashevich E.V.,Bagryanskaya I.Yu. Teretical research of п-stacking interactions in tweezer-like azathienic structures
, (2005) in press. 

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

Ab Initio calculation of SiO2 nanotube structural and electronic properties

P.B. Sorokin 

\1Institute of Biochemical Physics of RAS (Moscow, 119991 Russia) \2Krasnoyarsk State University (Krasnoyarsk, 660041 Russia) \3Institute of physics SB RAS (Krasnoyarsk, 660036 Russia) 

Abstract:
A new class of nonorganic nanotubes SiO2.is studied by DFT methods (Vienna Ab-initio Simulation Package, VASP [1-3]) Structures, stability, and electronic properties of the nanotubes are considered. The SiO2 nanotubes have "square" atomic lattice [4] and that is why their classification is quite different from well-known carbon and non-carbon nanotubes with hexagonal lattice [5]. The SiO2 nanotubes are formed from three cylinders: the O-atoms are located at the outer and inner cylinders with respect to the median silicon atom cylinder. The distances between the cylinders increase with tube diameter increasing. The atomic relaxation effects of SiO2 nanotubes are also exhibited similar to BN and MgB2 nanotubes, because the fragment of the SiO2 layer has an optimum shape of a “saddle” rather than plane, as distinct from the graphite layer. Therefore, the tubes of a (n,0) type turn out to be more stable. The dependence of the strain energy of the nanotube diameter D distinguishes from 1/D2 behavior usual for hexagon lattice nanotubes. With increasing diameter, the Si–Si distance and the configuration of SiO4 tetrahedra in the limit of a large diameter tend to the value calculated for the SiO2 layer. The changing of angles and distances between Si-O atoms is calculated for nanotubes of different types and diameters. It is shown that SiO2 nanotubes are dielectrics with broadband gap, which increases with increasing of tube diameter up to the gap of planar SiO2 layer. Remark in conclusion that the considered SiO2 nanotubes can be work as good isolator for metallic carbon nanotubes and nanowires. 1. G.Kresse, J.Hafner, Phys.Rev. B47, 558 (1993) 2. G.Kresse, J.Hafner, Phys.Rev. B49, 14251 (1994) 3. G.Kresse, J.Furthmuller, Phys.Rev. B54, 11169 (1996) 4. L. A. Chernozatonskii. JETP Lett. 80 (2004) 732. 5. R.Tenne and A. K. Zettl, Topics in Applied Physics 80, (Springer, Berlin, 2001) 55. 

Curriculum vitae	
of	
Pavel Sorokin 	
Personal data 	
Birthplace:	Krasnoyarsk	
Birthdate:	19.08.1982	
Sex:	Male	
Citizenship:	Krasnoyarsk	
Education and Degrees 	
BSc from	Krasnoyarsk State University in 2003	
	Supervisor: Alexander S Fedorov	
	Title: Ab-initio calculations of carbon nanotubes structure and properties 	
	Mark: 5	
Experience 	
	ab-initio calculations, DFT, pseudopotentials, phonon calculations	
Research Interests 	
	Carbon noncarbon nanostructures, nanotechnology, hydrogen adsorption on carbon nanotubes	
Research Advances 	
Number of Publications:	11	
	Quantum chemistry, nanotubes	
Office Address 	
	Institute of Biochemical Physics RAS Kosigin st, 4, Moscow, 119991, Russia, 095-1378347, 095-1374101, Permanent address: Krasnoyarsk State University, Svobodnii st, 79, Krasnoyarsk, 660041, Russia, PavSor@mail.ru	

List of Publications
 1.	Fedorov A.S., Sorokin P.B. Acceleration of electronic structure calculations for single wall nanotubes Physics of the Solid State , 47 (2005) in press. 
 2.	A.S.Fedorov, P.B.Sorokin, S.G.Ovchinnikov Density and thermodynamics of hydrogen adsorbed inside single-walled carbon nanotubes Physics of the Solid State, 47 (2005) in press. 
 3.	A.S.Fedorov, P.B.Sorokin Optimization of calculation of electronic structure calculations for single wall carbon nanotubes Bulletin of Krasnoyarsk State University, 1 (2004) 55-61. 
 4.	A.S. Fedorov, P.B. Sorokin, A.A. Kuzubov, S.G. Ovchinnikov New method for equation of state calculation of molecules adsorbed inside nanotubes and at their surfaces , (2004) 98. 
 5.	Sorokin P.B. Acceleration of electronic structure calculations for nanotubes, (2004) 277-279. 
 6.	Sorokin P.B.Phonons Calculations in Carbon Nanostructures, (2003) 111-113. 
 7.	Sorokin P.B. The Study of Diffusion of Hydrogen Molecules in Narrow Carbon Nanotube., (2002) 7. 
 8.	Sorokin P.B. The Study of Diffusion of Molecules of Hydrogen and its Isotopes in Narrow Carbon Nanotubes., (2002) 41-42. 
 9.	Sorokin P.B. About Symmetry of Mechanics and Electrodynamics equations., (2001) 9. 
 10.	Sorokin P.B., Kovrigin I.S. Safety Degree Estimation of Mobile Telephones, (200) 309-312. 
 11.	Agafonenko S.V., Sorokin P.B. Mechanical Characteristics of Stomatology Materials., (2000) 5-7. 

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

Soluyanov

Fifth year student, Chair of Quantum Mechanics, Department of Physics, St.Petersburg State University, St.Petersburg, Russia

Personal information: date of birth 20 october 1983. Education: 2004 B.S. degree in Physics Department of Physics, St.Petersburg State Uversity,St.Petersburg, Russia Thesis: Magnetic Susceptability of Spin Chains. Academic adviser: Prof. I.V. Abarenkov Current activity: M.Sc. student, Department of Physics, SPbSU. Current interests: My bachelor degree work was a contribution to the study of spin chains of a finite length. The main idea was to build a new isotropic model which, for the reserved systems, could have charecteristics of an antiferromagnetic state. It was proposed that antiferromagnets consist of two sublattices - in each of them spins are parallel but sublattices orient themselves in the opposite directions (so called Neel state). Theoretical consideration of this phenomenon is based on describing a system with the Heizenberg Hamiltonian. Heizenberg Hamiltonian commutes with a square spin operator and hence it's eigenstates appear to have a determined spin value. But in the Neel state spin doesn't have a determined value. For a ferromagnet the exchange Hamiltonian gives a state with a maximum spin. Meanwhile, it is known, that ferromagnets have a domain structure. Thus we have to change the isotropic Hamiltonian to describe antiferromagnets and ferromagnets with a domain wall. We have proposed and analysed the new model isotropic Hamiltonian with an interaction, which is not local and describes a chain of an even number of spins (1/2). The chain itself is supposed to consist of two sublattices. The interaction inside a sublattice is described with two components: the exchange interaction of the first neighbours (parameter A) and a square spin of a sublattice (V). Two sublattices ineraction with each other was supposed to be proportional to a scalar product of their spins (W). The sum of these three contributions gives us the Hamiltonian of the whole chain. Pure and mixed (corresponding to any temperature T) states were studied. Parameters A, V and W varied in a wide range. The study consisted of spin order, susceptability and specific heat analysis. It appeared that when W<0 and A, V are from the determined range of values one can observe a ferromagnetic order. When W>0 and T is not equal to zero the spins scalar products may have values corresponding to the Neel state. Thus, we proposed a new isotropic Hamiltonian, which ground state has some properties of an antiferromagnet. But this state is a pure spin state and, hence, differs from the Neel one. Our further plan is to change the Hamiltonian in order to make it's ground state have more in common with the Neel state. Moreover, we want to research a quantum state, corresponding to the domain wall. 

Curriculum vitae	
of	
Alexey Soluyanov 	
Personal data 	
Birthplace:	Leningrad	
Birthdate:	20.10.1983	
Sex:	Male	
Citizenship:	Russian	
Education and Degrees 	
BSc from	Department of Physics, St. Petersburg State University in 2004	
	Supervisor: prof. Abarenkov I.V.	
	Title: Magnetic Susceptibility of Spin Chains. 	
	Mark: excellent	
Experience 	
	2003-present Research Assistant Department of Physics, St.Petersburg State University, St.Petersburg, Russia Research: studied properties of spin chains and a model hamiltonian to describe an antiferromagnetic state.	
Research Interests 	
	My bachelor degree work was a contribution to the study of spin chains of a finite length. The main idea was to build a new isotropic model which, for the reserved systems, could have charecteristics of an antiferromagnetic state. In the 30-ies was announced the idea of a special spin order in atiferromagnets. According to this idea magnetic moments of neighbouring particles in an antiferromagnetic state orient themselves in the opposite directions. To be more exact it was proposed that antiferromagnets consist of two sublattices - in each of them spins are parallel but the summary z-projection equals to zero (so called Neel state). And in a ferromagnetic state all spins were supposed to be parallel. Theoretical consideration of this phenomenon is based on describing a system with an exchange Heizenberg Hamiltonian. If the value of an exchange integral is negative then we have a ferromagnetic system, if positive - antiferromagnetic. Heizenberg Hamiltonian commutes with a square spin operator and hence both of these operators have the same system of eigenfunctions. So, the eigenstates of an isotropic Heizenberg Hamiltonian (if not degenerated) correspond to a determined spin value. But in the Neel state spin doesn't have a determined value. For a ferromagnet the exchange Hamiltonian gives a state with a maximum spin. Meanwhile, it is known, that ferromagnets have a domain structure. Thus we have to change the isotropic Hamiltonian to describe antiferromagnets and ferromagnets with a domain wall. We have proposed and analysed the new model isotropic Hamiltonian with an interaction, which is not local and describes a chain of an even number of spins (1/2). The chain itself is supposed to consist of two sublattices (the first with odd and the second with even spins). The interaction inside a sublattice is described with two components: the exchange interaction of the first neighbours (parameter A) and a square spin of a sublattice (not local part of the interaction with intensity V). Two sublattices ineraction with each other was supposed to be proportional to a scalar product of their spins (also not local with intensity W). The sum of these three contributions gives us the Hamiltonian of the whole chain. Pure and mixed (corresponding to any temperature T) states were studied. Parameters A, V and W varied in a wide range. The study consisted of spin order, susceptability and specific heat analysis. It appeared that when W < 0 and A, V from the determined range of values one can observe a ferromagnetic order (if T is not too high). When W > 0 and T > 0 the spins scalar products have values corresponding to the Neel state. Thus, we proposed a new isotropic Hamiltonian, which ground state has some properties of an antiferromagnet. But this state is a pure spin state and, hence, differs from the Neel one. Our further plan is to change the Hamiltonian in order to make it's ground state have more in common with the Neel state. Moreover, we want to research a quantum state, corresponding to the domain wall.	
Office Address 	
	Physics Department, St-Petersburg State University, 3 Ulianovskaya St., Stariy Peterhoff, St.Petersburg, 198504, Russia	

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

Matyukevich

Saint-Petersburg State University, Department of Quantum Mechanics, 5-th year student

Date of Birth: 21 March 1983
Education:
September 2000 – June 2004 
St. Petersburg State University, Faculty of Physics, Department of Quantum Mechanics Bachelor’s Degree was obtained in June 2004 Bachelor’s thesis: The calculation of the F-center admixture in the MgO crystal 
September 2004 up to present 
St. Petersburg State University, Faculty of Physics, Department of Quantum Mechanics Undergraduate student Academic Advisor: prof. I.V.Abarenkov 
The aim of my work is to study the electronic structure of the admixture centers in crystals. It is a very complicated problem, that is rarely has an explicit solution. In my work several problems for particular admixture structures are considered. The final purpose is to develop the general method for calculation of the medium radius crystal admixtures. The formalism of the embedding potential is applied in the calculations. Here the action of the crystal environment in the domain under consideration is approximated by an embedding potential. One possible embedding potential was proposed by I.V. Abarenkov and I.M. Antonova in their article: The electronic structure of negative oxygen ion in MgO crystal. In this paper the embedding potential was obtained from the principle of the energy functional minimum. 
From physical considerations we can conclude, that the embedding potential is a universal crystal environment characteristic. But the attempt of the admixture transition energy calculation with MgO embedding potential failed. We perform the calculation of the MgO crystal with F-center admixture in order to find the difference between the embedding potential, that describes the crystal influence on anion, and the potential, describing admixture. Using the principle of the minimal energy the embedding potential for MgO crystal with admixture was found. This became the topic of my Bachelor’s Thesis. But the agreement of the transition energy value with experimental data still was not satisfactory. The reason is the delocalization of the excited admixture state. Namely, the wave functions of the nearest neighbors are affected by the interaction with admixture. Nowadays I derive the energy functional for the crystal with excited admixture. Then I expect to find the excited system energy and the transition energy. In our future work we plan the two following directions. Firstly, if the results will be in good agreement with experiment, we will use the method in other systems. Then we will search the more detailed form of the embedding potential that takes into account the structure of the crystal environment. 

Curriculum vitae	
of	
Irina Matyukevich 	
Personal data 	
Birthplace:	Volsk, Saratov region	
Birthdate:	21.03.1983	
Sex:	Female	
Citizenship:	Saint-Petersburg	
Education and Degrees 	
BSc from	Department of Quantum Mechanics, Physics faculty, Saint-Petersburg State University in 2004	
	Supervisor: prof. I. V. Abarenkov	
	Title: The calculation of the F-center admixture in MgO crystal	
	Mark: 5 (excellent)	
Research Interests 	
	The energy calculation for crystal with admixture, using embadding potential method.	
Office Address 	
	Saint-Petersburg State University, Department of Quantum Mechanics, Parashutnaya, Saint-Petersburg, 197349, Russia, (812)301-33-06, Irina@ia13558.spb.edu	

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

Eliseeva Elena

Saint-Petersburg University, the department of Quantum mechanics, a fourth-year student 

Name: Eliseeva Elena Nicolaevna Birth – date: 25.06.84 Address: Russia, Saint- Petersburg, 197227, Serebristy boulevar house 12, flat 90. Phone: 3933764 Email: Eliseeva@ne13129.spb.edu I finished school at 2001 year(with silver medal) I am studing at the Saint- Petersburg University, Physical faculty the department of Quantum mechanics of solid state direction since 01.09.2001. Now, I’m a fourth-year student at the Saint-Petersburg University the department of Quantum mechanics on solid state direction. I.I. Tupitsyn is my tuitor. In this year I carry out individual research work under leadership I.I. Tupitsyn. It is the theoretical calculation the probability and intensity of X-rays transitions in the crystal of Rare Earth metals. The main task of my work is interpretation experimental X-Ray spectrum the Rare Earth metal.The exchanges form and width X-Rays emission stripes atoms at surface the Rare Earth metals was received at the experiment. Since the form of X-Rays spectra is defined not only partial state density, but probability of transitions too. Therefore it is necessery calculate theoretical X-Rays spectra taking into account the probability of transitions for reilable interpretation experimentals data. For calculation crystals waves functions will be used the method of density – functional theory at the plane- wave basis sets. In this cace , the method of pseudopotential play the great role. This approximation is used for exception core state(will be used “ultra-soft” pseudopotential ) . Thus, outside the core region the nodeless radial pseudo-valence wave function is taken to be identical to the real wave function and inside it is represented by a smooth analitical function. It is known that the probability of X – Ray transition is defined behavor waves functions in the core region. Thus it is necessary to carry out the scheme of restoration real waves functions valence electrons. It is new and actual problem. The waves functions of core electrons is taken as waves functions of free atoms. In this moment I’m obtained the analitical expressions for calculation probability of transitions for two operators-the operator of impulse and the operator of coordinate (for control the result). This calculations was check for hydrogen atom and they give rise to good result. In the future we will cosider the X – Ray transition at the surface , will construct state-density and will represent all spectrum X – Ray stripes. 

Curriculum vitae	
of	
Elena Eliseeva 	
Personal data 	
Birthplace:	Saint-Petersburg	
Birthdate:	25.06.1984	
Sex:	Female	
Citizenship:		
Education and Degrees 	
Research Interests 	
	The calculation of the intensity of x-rays emission spectrum of rare-earth metals	
Office Address 	
	Saint-Petersburg University, Physical faculty, the department of Quantum mechanics, Serebristy, Saint-Petersburg, 127227, Russia, 3933764, Eliseeva@ne13129.spb.edu	

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

Eliseeva Natalia

Saint-Petersburg University, the department of Quantum mechanics, a fifth-year student

Name: Eliseeva Natalia Nicolaevna Birth – date: 03.05.83 Address: Russia, Saint- Petersburg, 197227, Serebristy br. 12-1-90 Phone: 3933764 Email: Eliseeva@ne13129.spb.edu I finished school at 2000 year (with gold medal). I am studing at the Saint- Petersburg University, Physical faculty, on the department of Quantum mechanics since 01.09.2000 year. I took Bachalor’s degree (with red diploma) in 2004 year. Now, I am fifth year student (magister’s programm) and studing at the Saint-Petersburg University on the department of Quantum Mechanics on solid state direction. I.V. Abarenkov is my tuitor. Area of my research intresting includes the theory of magnetic scattering of slow neutrons on matter.The interaction between magnetic field of neutrons and orbital’s and spin’s currents of electrons of target account for this magnetic scattering. Due to this interaction, the method of difraction of neutrons is studing both cristallographyc structure of matter and it magnetic structure and different magnetic stage transitions. At the most theoretical models of magnetic scattering are used the approximation of noneinteracting atoms. But it is good known that complete momentum (vecJ) of many-atoms systems is saved, not at all the momentum (vecJ_i) of individual atom of system. In our work we attempted consider process of magnetic scattering with out approximation of none interacting atoms. On this account, for calculating differential cross section we are using accurate many-electron wave function of all targets with correct symmetry of spin’s state. The polarized neutron magnetic scattering is of special interest. The theory of the scattering of polarized beams was developed by Halpern and Johnson. But this theory the target was unpolarized. We attempted summarise this approach in case different polarization of target (the target is pure or mixed quantum states). In case the scattering of neutron on individual atom we result analitical expression for differential cross section and final polarization of neutron from initial polarization of neutron and atom (target). This approach allow to solve both direct problem of scattering and inverse (opposite) problem of scattering. This is of speciall interest in investigation of magnetic structure of matter. At last year I carred out bachalor’s work “Magnetic scattering of slow neutrons on atoms and moleculs”. In my bachalor’s work the targets was atom of hydrogen in 1s-state and moleculas of hydrogen in singlet and triplet states. Later on 1.) we will develop analitical approaches of solving of problem of scattering. And we will consider effects of nonelastic scattering of neutron. 2.) wewill create complex of programm, which will use new theoretical approach, in order to analize experimental scattering data. 

Curriculum vitae	
of	
Natalia Eliseeva 	
Personal data 	
Birthplace:	Saint-Petersburg	
Birthdate:	03.05.1983	
Sex:	Female	
Citizenship:	Saint-Petersburg	
Education and Degrees 	
BSc from	The Department of Quantum Mechanics, Physics Faculty, Saint-Petersburg State University in 2004	
	Supervisor: prof. I.V. Abarenkov	
	Title: Magnetic scattering of slow neutrons by atoms and moleculas	
	Mark: 5 (excellent)	
Research Interests 	
	Magnetic scattering of slow neutrons	
Office Address 	
	Saint-Petersburg University Phisical faculty Department of Quantum Mechanics, Serebristy Boulevar, Saint-Petersburg, 197227, Russia, 393-37-64, Eliseeva@ne13129.spb.edu	

My Research Fields

Sukhno Igor Vladimirovich

Kuban State University, Krasnodar, Russia 

Abstract:
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
The quantum-chemistry (ab initio,semiempirical,DFT,MM) 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 

Curriculum vitae	
of	
Igor Sukhno 	
Personal data 	
Birthplace:	Krasnodar, Russia	
Birthdate:	04.11.1973	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
MSc from	Chemistry Department, Kuban State University, Krasnodar, Russia in 1996	
	Supervisor: professor V.T. Panuyshkin	
	Title: The study of complex formation of REE with aminoacids by NMR method 	
	Mark: 5	
PhD from	Chemistry Department, Kuban State University, Krasnodar, Russia in 1998	
	Supervisor: professor V.T. Panuyshkin	
	Title: The complex formation of yttrium subgroup REE and calcium(2+) and magnesium(2+)ions with carboxylic acids in aqueous solutions 	
Other Education	1)1996 Specialist of Chemistry, Kuban State University; 2)1998 Candidate of Sciences (Inorganic Chemistry), Kuban State University; 3)2000 Specialist of Mathematics (Applied Mathematics), Kuban State University; 4)2001 Academic Status - Assistant Professor (Docent)	
Experience 	
	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; 4)Lecture courses: a)Quantum chemistry; b)Structure of molecules; c)Programming and numeral methods	
Research Interests 	
	I. The study of f-element complexation features with hydrochemically and biologically important ligands (carboxylic, amino-, polyhydroxy-, humic acids): 1)the coordination chemistry of rare-earth elements with carboxylic acids and their derivatives; 2)the study and modelling of hydrochemical behaviour of rare-earth elements, actinides and alkali-earth metals in seawater and in mineralized waters; 3)the modelling of hydrochemical behaviour of radionuclides in seawater and in mineralized waters; 4)the competitive complexation and interspecies interactions in aqueous electrolyte systems by magnetic resonance and pH-metric methods; 5)the study of rare-earth element ion hydration in electrolyte solutions by proton spin-spin relaxation method; 6)the study of solvation state of rare-earth element ions in aqueous -organic mixtures by magnetic resonance methods (NMR, ESR); 7)the search of rare-earth complexes - the new selective contrast NMR-tomography reagents; 8)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; 9)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; II. The study of interspecies interactions in multicomponent liquid systems (electrolyte solutions, aqueous-organic solvents): 1)the modelling of hydrochemical behaviour of radionuclides in seawater and in mineralized waters; 2)the competitive complexation and interspecies interactions in aqueous electrolyte systems by magnetic resonance and pH-metric methods; 3)the study of rare-earth element ion hydration in electrolyte solutions by proton spin-spin relaxation method; 4)the study of structure and microdynamics of water-dipolar aprotic systems, water-monocarboxylic acid systems by proton spin-spin relaxation method; 5)the study of hydration of ion-exchange materials by proton spin-spin relaxation method; 6)the study of solvation state of rare-earth element ions in aqueous-organic mixtures and aqueous electrolyte solutions by magnetic resonance methods (NMR,ESR,proton spin-spin relaxation); 7)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; 8)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); III. Development and critical analysis of the modern theories of interspecies interactions in aqueous electrolyte solutions, aqueous-organic systems: 1)parametrizations of Pitzer theory; 2)Bromley and modified Bromley method; 3)Helgesson; 4)SIT theory and parametrizations; 5)Debye - Huckel extended theories IV. The quantum-chemistry (ab initio,semiempirical,DFT,MM) calculations of the properties and states of: 1)aqueous-organic systems; 2)molecules are important in the hydrochemistry of metal ions; 3)molecules are perspective ligands to quantitative separate the REE and actinides; 4)aqua ions of rare-earth elements, actinides and alkali-earth elements	
Research Advances 	
Number of Publications:	161	
	1)more than 160 scientific publications, including 37 papers (Journal of Structural Chemistry,Journal of Inorganic Chemistry,Journal of General Chemistry,Journal of Coordination Chemistry,Journal of Molecular Liquids,Izvestia vuzov. Himia i himicheskaya tehnologia,Eurasian Chemico-Technological Journal,Journal of Physical Chemistry,Acta Chimica Slovenica,Chemistry International Journal,Ukrainian Chemistry Journal) 9 computer programs patents; 2)2003-up to now I am official participant of IUPAC (International Union of Pure and Applied Chemistry) 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); 3)2003-up to now I am the Head of Russian Foundation for Basic Research (grant 03-03-32296a); 4)2003 I am 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; 5)2004 I am 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 (http://www.iupac.org/projects/2000/2000-003-1-500.html); 6)2003-2004 I am a possessor of Potanin Charity Foundation Grant for young university teachers; 7)2005 International Biographical Centre (UK,Cambridge) have recognized me the Leading Scientist 2005 year; 8)1999-up to now I am the Head of Reach Team (4 post-graduate students, 5 students engaged on degree thesis); 9)2004-up to now I am the Head of Reach Team Aqua Solution Software (http://public.kubsu.ru/aquasolsoft); 10)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 	
	350040, Russia, Krasnodar, Stavropolskaya Street 149 Internet: http://public.kubsu.ru/sukhno/ (Russian) and Internet: http://public.kubsu.ru/aquasolsoft/ (English)	

List of Publications
 1.	Vazhuk A.V.,Sukhno I.V.,Panushkin V.T. New description of multielectronic one-nuclear system's energy Russian Journal of Structural Chemistry, 38 (1997) 380-383. 
 2.	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, 91 (2001) 235-249. 
 3.	Sukhno I.V.,Buzko V.Y.,Gavriluk M.B.,Panuyshkin V.T. Complex formation of the cerium subgroup rare-earth elements with L-malic acid Russian Journal of Inorganic Chemistry, 48 (2003) 576-581. 
 4.	Sukhno I.V.,Panuyshkin V.T.,Buzko V.Y.,Arutunyan M.M. Interspecies interactions in the REE - acetic acid - diamagnetic electrolyte system by the 1H NMR spectroscopy Russian Journal of Inorganic Chemistry, 48 (2003) 869-873. 
 5.	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. 
 6.	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. 
 7.	Sukhno I.V.,Buzko V.Y.,Klimova V.A. Interspecies interactions in the REE - propanoic acid - diamagnetic electrolyte system by 1H NMR spectroscopy Russian Journal of Inorganic Chemistry, 49 (2004) 986-992. 
 8.	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. 
 9.	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. 
 10.	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. 

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

My Research Fields 

Buzko Vladimir Yurevich

Kuban State University, Krasnodar, Russia

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 
The quantum-chemistry (ab initio,semiempirical,DFT,MM) 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

Curriculum vitae	
of	
Vladimir Buzko 	
Personal data 	
Birthplace:	Anapa, Russia	
Birthdate:	21.11.1979	
Sex:	Male	
Citizenship:	Russia	
Education and Degrees 	
MSc from	Chemistry Department, Kuban State University, Krasnodar, Russia in 2002	
	Supervisor: Assistant Professor I.V.Sukhno	
	Title: The study of influence of diamagnetic salts on paramagnetic REE ion states by proton spin-spin relaxation method 	
	Mark: 5	
Other Education	1)2002 Specialist of Chemistry, Kuban State University, Krasnodar, Russia; 2)2002-up to now I am a post-graduate student, Chemistry Department, Kuban State University	
Research Interests 	
	I. The study of f-element complexation features with hydrochemically and biologically important ligands (carboxylic, amino-, polyhydroxy-, humic acids): 1)the coordination chemistry of rare-earth elements with carboxylic acids and their derivatives; 2)the study and modelling of hydrochemical behaviour of rare-earth elements, actinides and alkali-earth metals in seawater and in mineralized waters; 3)the modelling of hydrochemical behaviour of radionuclides in seawater and in mineralized waters; 4)the competitive complexation and interspecies interactions in aqueous electrolyte systems by magnetic resonance and pH-metric methods; 5)the study of rare-earth element ion hydration in electrolyte solutions by proton spin-spin relaxation method; 6)the study of solvation state of rare-earth element ions in aqueous -organic mixtures by magnetic resonance methods (NMR, ESR); 7)the search of rare-earth complexes - the new selective contrast NMR-tomography reagents; 8)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; 9)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; II. The study of interspecies interactions in multicomponent liquid systems (electrolyte solutions, aqueous-organic solvents): 1)the modelling of hydrochemical behaviour of radionuclides in seawater and in mineralized waters; 2)the competitive complexation and interspecies interactions in aqueous electrolyte systems by magnetic resonance and pH-metric methods; 3)the study of rare-earth element ion hydration in electrolyte solutions by proton spin-spin relaxation method; 4)the study of structure and microdynamics of water-dipolar aprotic systems, water-monocarboxylic acid systems by proton spin-spin relaxation method; 5)the study of hydration of ion-exchange materials by proton spin-spin relaxation method; 6)the study of solvation state of rare-earth element ions in aqueous-organic mixtures and aqueous electrolyte solutions by magnetic resonance methods (NMR,ESR,proton spin-spin relaxation); 7)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; 8)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); III. Development and critical analysis of the modern theories of interspecies interactions in aqueous electrolyte solutions, aqueous-organic systems: 1)parametrizations of Pitzer theory; 2)Bromley and modified Bromley method; 3)Helgesson; 4)SIT theory and parametrizations; 5)Debye - Huckel extended theories IV. The quantum-chemistry (ab initio,semiempirical,DFT,MM) calculations of the properties and states of: 1)aqueous-organic systems; 2)molecules are important in the hydrochemistry of metal ions; 3)molecules are perspective ligands to quantitative separate the REE and actinides; 4)aqua ions of rare-earth elements, actinides and alkali-earth elements	
Research Advances 	
Number of Publications:	117	
	1)more than 100 scientific publications, including 28 papers (Russian Journal of Structural Chemistry, Russian Journal of Inorganic Chemistry, Russian Journal of General Chemistry, Russian Journal of Coordination Chemistry, Eurasian Chemico-Technological Journal, Russian Journal of Physical Chemistry, Acta Chimica Slovenica, Chemistry International Journal, Ukrainian Chemistry Journal) and 9 computer programs patents; 2)2003 - up to now I am official participant of IUPAC (International Union of Pure and Applied Chemistry) 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; 3)2003- up to now I am the participant of the Russian Foundation for Basic Research (grant 03-03-32296a); 4)2004 I am 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 http://www.iupac.org/projects/2000/2000-003-1-500.html; 5)2003-2004 I am a possessor of Russia President Grant; 6)2003-2004 and 2004-2005 I am a possessor of Kuban Administration Governor Grants; 7)2005 International Biographical Centre (England, Cambridge) have recognized me the Leading Scientist 2005 year; 8)2004 - up to now I am the participant of Reach Team Aqua Solution Software (http://public.kubsu.ru/aquasolsoft); 9)I have got the extensive scientific contacts with the leading world scientists (my contact-list is here http://public.kubsu.ru/aquasolsoft/index.files/contact.htm)	
Office Address 	
	350040, Russia, Krasnodar, Stavropolskaya Street 149 Internet: http://public.kubsu.ru/sukhno/ (Russian) and Internet: http://public.kubsu.ru/aquasolsoft/ (English)	

List of Publications
 1.	Sukhno I.V.,Buzko V.Y.,Gavriluk M.B.,Panuyshkin V.T. Complex formation of the cerium subgroup rare-earth elements with L-malic acid Russian Journal of Inorganic Chemistry, 48 (2003) 576-581. 
 2.	Sukhno I.V.,Panuyshkin V.T.,Buzko V.Y.,Arutunyan M.M. Interspecies interactions in the REE - acetic acid - diamagnetic electrolyte system by the 1H NMR spectroscopy Russian Journal of Inorganic Chemistry, 48 (2003) 869-873. 
 3.	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. 
 4.	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. 
 5.	Sukhno I.V.,Gavriluk M.B.,Buzko V.Y.,Panuyshkin V.T. The complex formation of cerium subgroup rare-earth elements with L-malic acid at metal ion excess Russian Journal of Coordination Chemistry, 30 (2004) 555-560. 
 6.	Sukhno I.V.,Buzko V.Y.,Klimova V.A. Interspecies interactions in the REE - propanoic acid - diamagnetic electrolyte system by 1H NMR spectroscopy
Russian Journal of Inorganic Chemistry, 49 (2004) 986-992. 
 7.	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. 
 8.	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. 
 9.	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. 
 10.	Buzko V.Yu.,Sukhno I.V.,Gavriluyk M.B.,Panyushkin V.T. The Difference of the complex formation of the samarium(3+) ion with the L-malic acid as compared to the neodymium(3+) ion Eurasian Chemico-Technological Journal, 6 (2004) 91-97. 

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

Application

Berezovskaya E. A.

St.Petersburg State University

My name is Ekaterina Berezovskaya. I’m 25 years old. I have graduated Chemistry Faculty of Saint-Petersburg State University, Department of Inorganic Chemistry. Now I’m post graduate student of Physics Faculty of Saint-Petersburg State University, Department of General Physics. I continue to collaborate with my former supervisor and big part of my dissertation work is being realized in Chemistry Faculty. Now I’m in last year of my post graduate studying, after that I plan to continue scientific career. I like science and my work really. Many fields of investigations in chemistry and physics attract me. In general, I specialize in quantum chemical calculation with using GAMESS and GAUSSIAN programs. My thesis and PhD thesis are devoted to investigation like that. But I can’t call myself a theorist because experiment occupies big part of my scientific work. Therefore I believe that my work is very interesting and unique: experiment and theory go in parallel and supplement each other. The research of our laboratory are devote to reaction in gas phase. The experiment is sufficient hard and requires a lot of time, because our substances are air sensitive. Therefore manipulations with substances and all reactions are carried out in vacuum seamless soldered glass system. The forecasting of substances stability with the help of quantum chemical calculation become very important for us. In the course of my diploma and dissertation works the existence of more than 20 new complexes is predicted, their synthesis is carried out and their existence is proved in gas phase by mass spectrometry method. Besides described above I’m interested in other field of knowledge. For example, last year I have a probation period in Free University of Berlin, where I was studying low temperature NMR. Additionally a period of time I have been a junior research assistant of Research Institute “Russian center of Laser Physics” in St. Petersburg State University. The last year I had personal grant for post graduate students from the Ministry of Education of Russia Federation. I have not got any grants this year, although I still hope that I will get it. Therefore I ask INTAS about support, because my presence is very desirable on School on Quantum and Computational Chemistry.

Curriculum vitae	
of	
Ekaterina Berezovskaya 	
Personal data 	
Birthplace:	Chuvashia of USSR	
Birthdate:	29.10.1979	
Sex:	Female	
Citizenship:	Russia	
Education and Degrees 	
BSc from	St. Petersburg State University, Faculty of Chemistry in 2002	
	Supervisor: Sevastjanova T. N.	
	Title: Donor acceptor interaction 4,4-bipy with aluminium and gallium trihalides 	
	Mark: 5	
PhD from	St. Petersburg State University, Faculty of Physics in 2005	
	Supervisor: Tulub A. V.	
	Title: Fragmentation processes at ionization of molecules by proton and electron impact 	
Other Education	Oct./Dec.2002: St. Petersburg State University, Research Institute Russian center of Laser Physics; May/Aug.2004: Freie Universitat Berlin, Institute of Physical Chemistry and Theoretical chemistry; Dec.2003/present time: Ioffe Physico-Technical Institute in St. Petersburg	
Experience 	
	quantum chemical calculation; organic and inorganic synthesis; low temperatures NMR-spectroscopy; mass spectrometry.	
Research Interests 	
	Quantum chemical investigation of fragmentation processes at ionization of molecules like donor-acceptor complexes of 4,4'-bipy with aluminium and gallium trihalides.	
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.	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-M'X3 (M,M'=Al,Ga; X=Cl,Br): Experiment and Theory. J. Phys.Chem. B., 108 (2004) 9561-9563.. 
 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. 
 3.	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. 
 4.	E. A. Berezovskaya, T. N. Sevastjanova, 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. 2. Heteronuclear and homonuclear complexes of aluminum and gallium tribromides with 4,4-bipy. Vestnik St.Petersburg StateUniversity. Fizika Khimija , 1 (2004) 47-52. 

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

1,7-Cyclization of 1-diazo-2,4-pentadiene and its heteroanalogues: DFT study.

Julia O. Subbotina

The Urals State Technical University UPI, 620002, Russia, Ekaterinburg, Mira str., 19; E-mail: angel@htf.ustu.ru 

Pericyclic reactions are one of the useful tools for the construction of cycles. The introduction of heteroatoms into conjugated chain of polyenes leads to the systems that cyclization represents an efficient methodology for the syntheses of various heterocyclic compounds. Furthermore, the substitution of terminal methylene groups by heteroatoms can change the pericyclic mechanism of cyclization.in favor of heteroelectrocyclic [2] or pseudopericyclic [3] mechanism. They are not a case of the control by Woodward-Hoffman. Controlling factors as well as scope and limitations for such processes are still in question. Thus, examples of 1,4-, 1,5- and 1,6-heteroelectrocyclizations of various heterocumulenes and heteropolyenes have been extensively studied. There are some experimental evidences for 1,7-cyclizations of diazo pentadienes [4], but the detailed study of the mechanism for 1,7- cyclization of such heterocumulenes as diazo compounds, was not performed. In this work the results of DFT (B3LYP/6-31G*) study for 1,7- cyclization 1-diazo-2,4-pentadiene 1a (N≡N+-HC --CH=CH-CH=CH2) and its heteroanalogues 1b-d (N≡N+ -HC--CH=CH-CH=X, X=S(b), O(c), NH(d)) are presented. Although the electronic structure of diazo compounds 1b-d allows the heteroelectrocyclic mechanism to take place, the non-planar geometry of localized transition states 2a,d is in line with electrocyclic mechanism. The space arrangement of orbitals of terminal atoms requests the formation of new sigma-bond via p-orbitals overlapping. The NBO analysis [5] was applied to transition states structures, as well as to IRC pathway points [6]. The results of NBO study confirmed the electrocyclic mechanism of ring opening of 3a-d. The ring opening of seven-member cycles 3a,d has a barrier ca. 12.69 and 0.41 kcal/mol, respectively. We did not manage to localize the transition states for cyclization of diazo compounds 1b,c. The details of study will be discussed. 
References: 
1. J.P. Snyder, J. Org. Chem., 1980, 45, 1341.
2. I. P. Gloriozov, V.A, Bakulev, Khim. Geterotsikl. Soed., 1989, 4, 504.
3. A. Ross, R.P. Seider, D.M. Lemal, J.Am. Chem. Soc., 1976, 98, 4325. 
4. H. Zollinger, Diazo Chemistry 1 and 2, VCH, New York, 1994. 
5. NBO Version 3.1, E.D. Glendening, A.E. Reed, J.E. Carpenter and F. Weinhold.
6. C. Gonzalez, H. Schlegel, J. Chem. Phys., 1989, 90, 2154.

Curriculum vitae	
of	
Julia Subbotina 	
Personal data 	
Birthplace:	Chelyabinsk, Russia	
Birthdate:	20.05.1977	
Sex:	Female	
Citizenship:	Russian Federation	
Education and Degrees 	
BSc from	Chelyabinsk State University, Chemistry Department in 1994	
	Supervisor: Dr. Kim D.G.	
	Title: The quantum-chemistry study of azoles derivatives. 	
	Mark: 5	
PhD from	Ural State Technical University, Chemistry Department, TOSLab in 1999	
	Supervisor: Dr. Bakulev V.A.	
	Title: The heteroelectrocyclic reactions of heterocumulenes and heteropolyenes. 	
Experience 	
	Programs: GAMESS, MOPAC, Hyperchem, Gaussian. Methods: DFT, ab initio calculations, semi-empirical calculations, modeling of solvent effects(PCM, Onsager model), NBO method, AIM method. Instrumental Techniques: Differential Scanning Calorimetry (DSC), flash vacuum pyrolysis (FVP). Problems: Investigation of intra- and inter-molecular hydrogen bonding, study of reaction mechanism and the reactivity of compounds, exploring of IR and NMR characteristics by computational chemistry techniques.	
Research Interests 	
	Currently, I am very interested in the investigation and detailed study of pericyclic reactions for heterocumulenes and heteropolyenes. Such reactions as electrocyclizations and cycloadditions and the computational chemistry techniques are the main topics of my research work. The exploring of the adequate set of criteria for heteroelectrocyclic reactions (new type of mechanism), which fulfills variety of pericyclic reactions of heterocumulenes, is one the main problem of my research work. This set of criteria based on sum of geometric and energetic criteria, NBO-criteria, magnetic characterization of transition states (anisotropy of the current induced density and anisotropy of magnetic susceptibility).	
Research Advances 	
Number of Publications:	6	
	2001 Soros PhD Student; 2003/2004 Ernst Mach Scholarship, Osterreichischer Austauschdienst (OEAD), Austria.	
Office Address 	
	Urals State Technical University, Chemistry Department, TOSLab, Mira 19, Ekaterinburg, 620002, Russia, +7(343)3754818, angel@htf.ustu.ru	

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

AB INITIO MODELLING OF REACTION PRIMARY ALIPHATIC DIAMINES WITH CS2 IN ALKALINE MEDIUM

Mukhanbetova N. A.

Institute for Basic Research, Eurasian National University, Astana, Kazakhstan

Application 
Please consider my candidature (Registration Number 1147) as an applicant for the INTAS support of my participation in the Fock School.
CV
1. Personal data:
First Name: Nazira
Last Name: Mukhanbetova
Middle Name: Amangazievna
Sex: female 
Birth Date (dd.mm/yyyy): 06 febrary/1980
Birth Place: Karaganda, Kazakhstan Republic
Family status: single
Number of children: no 
Citizenship: Kazakhstan Republic
2. Background and Activities:
Number of publications: 2 
2.1. Education and Degrees: Department of Chemistry, Gezkazgan University, Gezkazgan, Kazakhstan (1998 – 2002); bachelor of chemistry 
2.1.1. MSc:
Year: 2003 – present 
School: Department of Chemistry, Eurasian National University named after L. N. Gumilev
Supervizor: Dr. Irgibaeva I. S.
Title of work: DFT conformational analysis of the chelating bidentate ligand ethylenediamine
Mark: A 
2.1.2. Other education: 
2.2. Experience: Institute of Basic researches at Eurasian National University named after L. N. Gumilev
3. Major research advances: was suggested the mechanism of interaction of primary aliphatic diamines with carbon disulfide (CS2) in the alkaline mediums 
4. Current research interests: reconstruction of Potential Surface of Energy for non-rigid molecules 
5. Professional Memberships: no 
6. Office Address: 010008, Kazakhstan Republic, Astana, Eurasian National University named after L. N. Gumilev, Munaitpasov street, 5
7. E-mail: nazico06@yandex.ru 
Bibliography:
1. Mukhanbetova N.A., Givotova N.S., Irgibaeva I.S. “DFT conformational analysis of the chelating bidentate ligand ethylenediamine” , Materials of the IInd international scientific practical conference, Karaganda, 2004, P. 66-67
2. Irgibaeva I.S., Mukhanbetova N.A., Givotova N.S. Materials International Scientific Practical Conference, Karaganda, 2004, P.46-53.

Curriculum vitae	
of	
Nazira Mukhanbetova 	
Personal data 	
Birthplace:	Karaganda, Kazakhstan Republic	
Birthdate:	06 febrary.1980	
Sex:	Female	
Citizenship:	Kazakhstan Republic	
Education and Degrees 	
BSc from	Department of Chemistry, Gezkazgan University, Gezkazgan, in 1998 вЂ“ 2002	
	Supervisor: Dr. Irgibaeva I. S.	
	Title: DFT conformational analysis of the chelating bidentate ligand ethylenediamine	
	Mark: A	
MSc from	Department of Chemistry, Eurasian National University named after L. N. Gumilev in 2003 вЂ“ present 	
	Supervisor: Dr. Irgibaeva I. S.	
	Title: DFT conformational analysis of the chelating bidentate ligand ethylenediamine	
	Mark: A	
Experience 	
	Institute of Basic researches at Eurasian National University named after L. N. Gumilev	
Research Interests 	
	reconstruction of Potential Surface of Energy for non-rigid molecules	
Research Advances 	
Number of Publications:	2	
	was suggested the mechanism of interaction of primary aliphatic diamines with carbon disulfide (CS2) in the alkaline mediums	
Office Address 	
	Eurasian National University, Departament of Chemistry, Munaitpasova, 5, Astana, 010008, Kazakhstan, 8 3172 353901, nazico06@yandex.ru	

List of Publications
 1.	Mukhanbetova N.A., Givotova N.S., Irgibaeva I.S. DFT conformational analysis of the chelating bidentate ligand ethylenediamine, (2004) 66-67. 

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

Quantum-chemical and experimental studies of the spectroscopy of the simple carbonyl and nitroso molecules in the gas phase

Evgeny K. Dolgov

Moscow State University, Department of Chemistry

General research activities: Quantum-chemical and experimental studies of the spectroscopy of the relatively small molecules in the gas phase. Investigation of the vibrational dynamics of the large amplitude motions in molecules (internal rotation, inversion and others) through the simulation of its vibrational and vibronic spectra.

Already completed studies:Experimental and quantum-chemical study of the CHF2CHO molecule in the ground (S0) and lowest excited triplet (T1) and singlet (S1) states. The vibronic spectra of this molecule were obtained using unique spectroscopic cell with optical path length up to 140 meters. The assignment of the spectra was performed on the basis of quantum-chemical calculations within MP2 and CASSCF levels of theory. It was shown that carbonyl fragment of the molecule becomes non-planar upon electronic excitation and the CHF2 top changes its orientation. The coupling between internal rotation and inversion was studied through variational calculations of the corresponding vibrational energy levels using one- and two-dimensional sections of potential energy surfaces (PESs) of the molecule in the T1 and S1 states.
Quantum-chemical study of the structure and vibrations of the aliphatic nitroso molecules CX3NO (X=H,F,Cl) and CX2YNO (X,Y=F,Cl) in the ground and lowest excited electronic states. The structure, vibrational spectra and heights of the barriers to internal rotation for these molecules in the S0, T1 and S1 states were calculated using wide series of methods from RHF/6-31G** to CCSD(T)/cc-pVTZ, MR-AQCC/cc-pVTZ and MR-MP2/cc-pVTZ. In addition, the structure of the nitrosomethane molecule CH3NO in the six lowest excited electronic states was determined using CASSCF, MR-MP2, MR-CISD and MR-AQCC methods and cc-pVTZ basis set. The results of the calculations agree well with all available experimental data.
Comparison of various one-dimensional models of internal rotation in the CX3NO (X=H,D,F) (S0, S1) molecules and one-dimensional models of inversion in the H2CO (T1) and D2CO (T1) molecules using information about PESs obtained from electronic structure methods. The models were based on the one-dimensional sections of the PESs calculated using either pre-assumed internal coordinate of the large amplitude motion, or coordinate found numerically as the parameter of IRC path or gradient extremal path. All the approaches produced similar results, which allow investigating systems where it is difficult to suggest appropriate internal coordinate.
The dissociation of the CX3NO (X=F,Cl) and CX2YNO (X,Y=F,Cl) molecules was studied using the sections of the PESs by the R(CN) coordinate obtained at the CASSCF/cc-pVTZ and MR-MP2/cc-pVTZ levels of theory. It was found in agreement with experiment that all of the molecules studied except CCl3NO dissociate after excitation through non-radiate transitions to the T1 and S0 state, while CCl3NO dissociate directly on the S1 surface. 

Curriculum vitae	
of	
Eugeniy Dolgov 	
Personal data 	
Birthplace:	Arzamas, Nizhegorodsky region, Russian Federation	
Birthdate:	17.08.1979	
Sex:	Male	
Citizenship:	Russian Federation	
Education and Degrees 	
BSc from	Moscow State University in 2001	
	Supervisor: Dr. of Chem. Sci. Igor A. Godunov	
	Title: The Theoretical and Experimental Studies of the Structure and Conformations of CHF2CHO, CClF2NO and CCl2FNO Molecules in the Ground and Lowest Excited Electronic States	
	Mark: Excellent	
MSc from	n/a in n/a	
	Supervisor: n/a	
	Title: n/a	
	Mark: n/a	
PhD from	Moscow State University in 2004	
	Supervisor: Dr. of Chem. Sci. Igor A. Godunov	
	Title: The Theoretical Study of the Structure and Dynamics of the Conformationally Non-Rigid Molecules of the Nitroso Compounds in the Ground and Lowest Excited Electronic States	
Other Education	n/a	
Experience 	
	About 6 years of work in the field of quantum-chemical and experimental studies of the structure and spectroscopy of the relativelely small molecules in the ground and excited electronic states. Has experience of work within the majority of modern ab initio packages: GAMESS, GAUSSIAN, MOLCAS, MOLPRO, DALTON, PSI, NWChem, QChem, COLUMBUS. Also has experience in developing FORTRAN programs for vibrational calculations.	
Research Interests 	
	Quantum-chemical and experimental studies of the spectroscopy of the relatively small molecules in the gas phase. Investigation of the vibrational dynamics of the intramolecular large amplitude motions (internal rotation, inversion and similar) through the ab initio simulation of the vibrational and vibronic spectra of the molecules with such motions.	
Research Advances 	
Number of Publications:	11 papers and 24 conference contributions	
	Experimental and quantum-chemical study of the CHF2CHO molecule in the ground (S0) and lowest excited triplet (T1) and singlet (S1) states. Quantum-chemical study of the structure and vibrations of the aliphatic nitroso molecules CX3NO (X=H,F,Cl) and CX2YNO (X,Y=F,Cl) in the ground and lowest excited electronic states. Comparison of various one-dimensional models of internal rotation in the CX3NO (X=H,D,F) (S0, S1) molecules and one-dimensional models of inversion in the H2CO (T1) and D2CO (T1) molecules using information about potential energy surfaces obtained from electronic structure methods. The quantum-chemical study of dissociation of the CX3NO (X=F,Cl) and CX2YNO (X,Y=F,Cl) molecules.	
Office Address 	
	Department of Chemistry,Moscow State University, Leninskiye Gory 1/3, Moscow, 119992, Russian Federation, CIS, +7-(095)-939-36-89, dolgov@phys.chem.msu.ru	

List of Publications
 1.	Evgeny K. Dolgov, Vadim A. Bataev, Igor A. Godunov Structure of the nitrosomethane molecule (CH3NO) in the ground electronic state: Testing of ab initio methods for the description of potential energy surface International Journal of Quantum Chemistry, 96 (2004) 193 - 201. 
 2.	Evgeny K. Dolgov, Vadim A. Bataev, Vladimir I. Pupyshev, Igor A. Godunov Ab initio description of the structure and dynamics of the nitrosomethane molecule in the first excited singlet and triplet electronic states International Journal of Quantum Chemistry, 96 (2004) 589 - 597. 
 3.	Evgeny K. Dolgov, Vadim A. Bataev, Vladimir I. Pupyshev, Igor A. Godunov Structure and vibrations of the CF3NO molecule in the ground and lowest excited electronic states: A test of ab initio methods International Journal of Quantum Chemistry, 100 (2004) 509 - 518. 
 4.	Evgeny K. Dolgov, Vadim A. Bataev, Vladimir I. Pupyshev, Alexandr V. Abramenkov and Igor A. Godunov
ne-dimensional models of internal rotation in CX3NO molecules (X = H, D, F) Journal of Molecular Spectroscopy, 230 (2005) 43 - 53. 

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

Basis-set and electron correlation effects on molecular properties of the cerium tetrahalides

A.Yu. Yachmenev

Ivanovo State University of Chemistry and Technology 

The molecular structures and spectra of cerium tetrahalides CeX4 (X = F, Cl, Br, and I) are studied by the coupled-cluster singles-and-doubles method augmented by a perturbative correction for connected triple excitations [CCSD(T)]. The accuracy of the lower level computational methods ranging from the simple Hartree-Fock approach through the lower-order Møller-Plesset perturbation theory (MP2, MP3, SDTQ-MP4) and the singles-and-doubles configuration interaction augmented by a correction for quadruple excitations (CISD+Q), and then to the CCSD model was assessed for these halides by calibration against high-quality CCSD(T) data. The relativistic effective core potentials of Stevens et al. are applied for all atoms. The corresponding basis sets are augmented with d, f, and g polarization functions.
The divergence of the Møller-Plesset perturbation theory series is observed, resulting in incorrect molecular structure of the cerium tetraiodide and too low bending vibrational frequencies of the other tetrahalides at the SDTQ-MP4 level of theory. We have also shown an ultimate need for basis set augmentation with g-type functions if an accurate prediction of the molecular properties of the cerium tetrahalides is the goal. 
All of the molecules studied are shown to possess the regular tetrahedral (Td) structure. The predicted CeF4 molecular properties are compared to the available experimental (matrix IR and Raman spectroscopy and gas electron diffraction) data. The new assignment of the observed spectra is suggested. The hypothesis of a nonrigid intramolecular rearrangement (inversion) through the square-planar structure Td -> D4h -> Td is tested. 

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

DNA bound lipids: computer modeling of DNA interaction with fatty acids cholesterol and cardiolipine

E. P. Dyachkov

Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences,

It was shown for the first time by computer experiments that fatty acids are strongly bound to DNA. This is consistent with the presence of free fatty acids in the specimens of DNA_bound lipids isolated from various cells. Binding of all fatty acids to the DNA minor groove is stronger than to the major groove, which is correlated with the presence of two pools of free fatty acids isolated from DNA specimens by biochemical methods. Since DNA polymerase is also bound to the DNA minor groove, fatty acids can play an important role in the regulation mechanism of DNA replication and signal transmission. The energy of interaction of fatty acids with DNA depends on both the number of double bonds and the geometric configuration of the fatty acid and the nucleotide composition of DNA. Dependence on the bond energy in the DNA—fatty acid complex on the nucleotide composition attests to the possibility of site_specific binding of lipids to DNA. On passing from a saturated fatty acid to unsaturated acids containing one, two, or three double trans_bonds, the bond energy of DNA with the fatty acid gradually decreases. The presence of one or three double cis_bonds results in weakening of the strength of the DNA—fatty acid complexes compared to those with the saturated acid. The strongest binding between DNA and fatty acid was found for the unsaturated acid with two double cis_bonds (linoleic). This can be explained by the fact that the bent (boomerang) shape of the molecule of this acid follows the curve of the DNA helix. The pattern of variation of the energy of DNA complexes with stearic, linoleic, oleic, and linolenic acids correlates with experimental data on the melting points of these complexes: the more stable the DNA—fatty acid complex, the lower the melting point of DNA. It should be noted that the strengths of DNA bonds with fatty acids predicted by calculations are confirmed by experimental data on the melting points of DNA complexes with these acids.Typically, the interaction with stearic acid decreases the melting point of DNA by 6 C and the reaction with linoleic acid, by 2 C. 

Curriculum vitae	
of	
Evgeny Dyachkov 	
Personal data 	
Birthplace:	Moscow	
Birthdate:	09.12.1981	
Sex:	Male	
Citizenship:	Russian Federation	
Education and Degrees 	
BSc from	Moscow Mathematics College in 2002	
	Supervisor: Kolobkov A.V.	
	Title: Development of internet site for laboratory of cognetive anlysis and modeling 	
	Mark: 5	
Experience 	
	Computational chemystry, molecular modelling, stability of DNA complexes	
Research Interests 	
	Molecular modeling of DNA - carbon nanotube comlexes	
Research Advances 	
Number of Publications:	7	
	It was shown for the first time by computer experiments that fatty acids are strongly bound to DNA. This is consistent with the presence of free fatty acids in the specimens of DNA_bound lipids isolated from various cells. Binding of all fatty acids to the DNA minor groove is stronger than to the major groove, which is correlated with the presence of two pools of free fatty acids isolated from DNA specimens by biochemical methods. Since DNA polymerase is also bound to the DNA minor groove, fatty acids can play an important role in the regulation mechanism of DNA replication and signal transmission. The energy of interaction of fatty acids with DNA depends on both the number of double bonds and the geometric configuration of the fatty acid and the nucleotide composition of DNA. Dependence on the bond energy in the DNA-fatty acid complex on the nucleotide composition attests to the possibility of site_specific binding of lipids to DNA. On passing from a saturated fatty acid to unsaturated acids containing one, two, or three double trans_bonds, the bond energy of DNA with the fatty acid gradually decreases. The presence of one or three double cis_bonds results in weakening of the strength of the DNA-fatty acid complexes compared to those with the saturated acid. The strongest binding between DNA and fatty acid was found for the unsaturated acid with two double cis_bonds (linoleic). This can be explained by the fact that the bent (boomerang) shape of the molecule of this acid follows the curve of the DNA helix. The pattern of variation of the energy of DNA complexes with stearic, linoleic, oleic, and linolenic acids correlates with experimental data on the melting points of these complexes: the more stable the DNA-fatty acid complex, the lower the melting point of DNA. It should be noted that the strengths of DNA bonds with fatty acids predicted by calculations are confirmed by experimental data on the melting points of DNA complexes with these acids. Typically, the interaction with stearic acid decreases the melting point of DNA by 6 C and the reaction with linoleic acid, by 2 C.	
Office Address 	
	Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky prosp., 119991 Moscow, Russian Federation. evg_dyachkov@mail.ru	

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

Andrei V. Tihonovschi, 24 years old

aspirant, Institute of Chemistry, Academy of Sciences of Moldova

1. I.Ya.Ogurtsov, A.V.Tihonovsky. "Quantum-chemical study of the spin multiplicity of the lowest multielectronic states of the μ-oxo-bridged diiron (III) complex"; International Conference "Modern trends in organoelement and polymer chemistry", Moscow, Russia, May 30-June 4, 2004. Book of Abstracts, P185.

Interest to dinuclear complexes of iron (containing in the structure chain Fe-O-Fe), shown recently, is connected to a line of distinctive properties of similar systems [1]. 
Experiment shows, that in a significant amount of similar two-nuclear complexes the antiferromagnetic coupling between local spines on metal atoms takes place. This interaction is usually described by Heisenberg Hamiltonian with negative value of a constant of exchange interaction. Theoretical interpretation of the given quality does not exist yet. 
In connection with above mentioned property the task has been put to carry out theoretical study of two-nuclear complexes of iron [Fe2O(bipy)4(H2O)2]4+. The purpose of the given research became determining of an electronic structure, and the spectrum of multielectronic states multiplicities both in the ground and lowest of the excited states. 

2. I.Ya.Ogurtsov, A.V.Tihonovsky. "Ab initio study of water molecules replacement by molecule H2O2 in catalytic system [Fe2O(bipy)4(H2O)2]4+ - H2O2"; International Conference "Modern trends in organoelement and polymer chemistry", Moscow, Russia, May 30-June 4, 2004. Book of Abstracts, P115.

Dinuclear μ-oxo-bridged diiron complexes [Fe2OL4X2]4+ (L= bipyridine (bipy), 1,10-phenantroline or dimetil-2,2-bipyridine) are of interest due to their monooxygenase- and catalase-like activities. These compounds are effective catalysts of the alkanes and ketones oxidation using H2O2. Despite of the numerous experimental researches the mechanism for an explanation of such activity is unknown. However, it was assumed that at the initial stages two exchangeable water molecules in the [Fe2O(bipy)4(H2O)2]4+ complex are substituted by hydrogen peroxide molecule with subsequent formation of the peroxo-complex. 
Present work is to review from theoretical point of view this mechanism to analyze its applicability. 

Curriculum vitae	
of	
Andrei Tihonovschi 	
Personal data 	
Birthplace:	Ungheni, Republic of Moldova	
Birthdate:	22.11.1980	
Sex:	Male	
Citizenship:	Republic of Moldova	
Education and Degrees 	
BSc from	Moldavian State University, Republic of Moldova in 1998-2003	
	Supervisor: Dr. of Sciences, prof. Ogurtsov, I.Ya.	
	Title: Inter-System Crossing fenomena in natural hemocyanines (model study). Oxygen activation. 	
	Mark: 9/10	
Experience 	
	Ab initio - calculations. Computer modeling of complex molecular systems.	
Research Interests 	
	Polynuclear complex compounds. Magnetic properties. Calculation approaches. Theoretical studies.	
Research Advances 	
Number of Publications:	4	
	Quantum-chemical calculations of polynuclear complex compounds.	
Office Address 	
	Institute of Chemistry, Academy of Sciences of Moldova. Academy str., 3. Chisinau, Republic of Moldova. Phone:+37379512971 e-mail:andrewtchem@cc.acad.md	

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