Quantum chemistry

Robert A. Evarestov

Doctor of physico-mathematical sciences, professor, head of department

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Research areas

  • Structure and stability of nano-systems: carbon and inorganic nanotubes, fullerenes, surfaces

Alexander V. Tulub

Doctor of physico-mathematical sciences, professor,

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Research areas

  • Properties and reactions of clusters: magnetic properties of mixed clusters (silicon and iron), Grignard and Barbier reaction (clusters of magnesium and zinc)

Andrey I. Panin

Ph.D

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Research areas

  • Mathematical Chemistry: the study of electron Fock space and various algebraic structures on this space

Sergey G. Semenov

Ph.D, Associate Professor  

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Research areas

  • Quantum chemistry of molecules: structure, properties and interconversion of organic molecules and molecular ions in solutions and other polarizable media

Victor I. Baranovskiy

Doctor of chemical sciences, professor

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Research areas

  •  Photochemistry of transition metal complexes: the structure of the potential surfaces of the ground and excited states (minima, conical intersections)

History of the Quantum Chemistry Division.

The practical steps to realize this decision were undertaken by the Dean of the Chemical Department A. N. Murin and the Director of the Scientific Institute of Chemistry A. G. Morachevskiy with the help of the Physical Department professor, major specialist in quantum mechanics M. G. Veselov. The result of these efforts was the establishment of the Quantum Chemistry Division in 1967-1968. The Physical Department associate professor A. V. Tulub was invited to be a Head of the Division.

The original staff of the Division consists of chemist V. I. Baranovskiy, mathematicion V. F. Bratsev and theorists in physics N. P. Borisova and R. A. Evarestov. This membership of the Division was able to embrace practically all trends of modern Quantum Chemistry.

The first Head of the Division was A. V. Tulub, Doctor of Physics and Mathematics, Professor, Active member of the Russian Academy of Natural Sciences. He is author of more than 120 scientific publications on the various subjects of theoretical physics and chemistry. The sphere of the research interests of A. V. Tulub includes ab initio and semi-empirical calculations of molecular systems polarizability, theory of van der Waals interactions of molecular networks with a surface, calculations of the vibrational spectra of molecules, ab initio calculations of the metastable particles properties, application of quantum electrodynamics methods in calculations of electron density at he nucleus of the atom of heavy elements.

In present time professor Robert A. Evarestov, Doctor of Physics and Mathematics, honored worker of science of Russia, active member of the Russian Academy of Natural Sciences, foreign member of the Latvian Academy of Sciences Humboldt professor, is the head of Quantum Chemistry Division. He is widely known and esteemed specialist in quantum chemistry, author of 200 scientific publications and six monographs. R. A. Evarestov carries out research in the area of the multi-electron systems theory which have been initiated by the worldwide known Petersburg scientific school of V. A. Fock and his assistants – professors M. I. Petrashen and M. G. Veselov.

He developed a new research direction of the modern theoretical chemistry – quantum chemistry of solid. This direction is based on the application of the molecular models of the crystals and the computational methods of the theory of molecules intended to solve the problems of solid state chemistry.

The scientific approach developed in the publications of Evarestov takes as a foundation the comparative analysis of the symmetry of molecules and solids coupled with essential employment of a local symmetry of atom in a multi-atomic system.

From the beginning of his work at Quantum Chemistry Division doctor of chemistry, professor, RANS corresponding member Victor Ivanovich Baranovskii investigated the electronic structure of the transition metal complexes. Together with Dr. O. V. Sizova he found out electronic mechanism of trans-influence. These conclusions were based on the results of quantum chemical computations and the perturbation theory application.

The packages of computer programs for semi-empirical and ab initio calculations of the molecular systems properties were created under his leadership. These computer programs were unique instruments in our country at that time. Also the research works on the simple chemical reactions were initiated under his leadership.

In present time the sphere of research interests of V. I. Baranovskii includes the quantum chemistry of excited states of the complexes and the complex nanosystems which were synthesized using “ordinary” mononuclear complexes as well as those synthesized using transition metal clusters.

Ph.D. in chemistry, head of the laboratory of high-performance calculations Andrei Ivanovich Panin is one of the first graduates of the Quantum Chemistry Division (1970). The area of his research interests includes electron configuration interaction, calculations of potential energy surfaces of molecular systems, theoretical treatment of gas-phase reactions, mathematical methods of quantum chemistry. He proposed a version of the configurations interaction method including arbitrary restrictions on the occupancies of groups of MOs. The corresponding algorithms and programs were worked out. He suggested new models of the Fock space and demonstrated that the Fock space can be endowed with new multiplications essentially different from Grassmann’s and Clifford’s ones. These new multiplications turned out to be closely related to the non-linear methods of quantum chemistry and, in particular, to the CC method. Using methods of modern differential geometry, A. Panin performed a study of evolution of many electron systems on manifolds in the space of their states and demonstrated how the curvature of the surface where a system evolves is connected with the TD methods of quantum chemistry. At present A. Panin works on the problems connected to the symmetry of 1-periodic systems.

Ph.D. in chemistry, associate professor Sergey Georgievich Semenov is a graduate of the Quantum Chemistry Division, 1971. In 1973-1980 he proposed a theoretical definition of the valency. According to this definition the valency is equal to the doubled dispersion of a number of electrons belonging to an atom of a chemical compound. In 1977 he also proposed a concept of unshared electronic occupation. He worked out generalized method of self consistent field which makes it possible to take into account the known equalities including the density matrix.

A. V. Bandura, associate professor, with R. A. Evarestov works on problems in the energetic and structure of the crystalline oxides surfaces. The modern methods of quantum chemistry are used to calculate the characteristics of an electronic structure of the surfaces. The objects of their investigations are simple and complex oxides of transition and non-transition metals: TiO2, SrZrO3, SnO2, MgO and so on.

A. V. Bandura in close cooperation with Pensylvania University (USA) performs a study of the systems which are modelling water adsorption and adsorption of some ions on the surface of the above mentioned crystals. The results of the quantum chemical computations are used to elaborate pair interaction potentials which subsequently are applied for statistic-thermodynamics simulations of the oxide-solution interface systems by molecular dynamics.

The main research interests of the Quantum Chemistry Department.

The development of the group theory methods intended to study electronic and vibrational structures of multi-atomic and complex molecules and crystals using local symmetry group. The analysis of the nature of chemical bonding in crystalline solids (transition metal oxides, high temperature superconductors, fullerenes). The investigation of vibrational properties of crystals with the help of local symmetry group method for phonon symmetry analysis.

Team leader - Doctor of Physics and Mathematics, Professor Robert A. Evarestov.

Working out method of calculations of electronic structure, electronic spectra, valency and magnetic characteristics of the transition metals complex compounds. The investigation of the electronic structure of the ground and excited states of mono- and polynuclear complexes of transition metals taking into account solvent effect. The investigation of electron transfer in complex compounds with bridge ligands.

Team leader - Doctor of Chemistry, Professor Viktor Ivanovich Baranovskii.

Working out a theory of the atomic structures taking into account relativistic effects and the influence of solvents.

Team leader - Doctor of Physics and Mathematics, Professor Aleksandr Vladimirovich Tulub

Ab initio calculations of gas-phase reactions, potential energy surfaces of ground and excited states, mathematical methods of quantum chemistry.

Team leader - Ph.D. in Chemistry, Head of the laboratory of high-performance calculations
Andrey Ivanovich Panin.

Quantum chemistry of organic compounds

Team leader - Ph.D. in Chemistry, Associate Professor Sergey Georgievich Semenov.


Robert A. Evarestov

The chief of the division of quantum chemistry, Doctor of Physics and Mathematics, Professor, Honored Worker of Science of Russia, Active member of the Russian Academy of Natural Sciences, Foreign member of the Latvian Academy of Sciences, Humboldt professor.

Robert A. Evarestov is a graduate of the division of Theoretical Physics of the Department of Physics, his teachers are Prof. M.I. Petrashen and prof. M.G. Veselov who were the assistants of academician Vladimir A. Fock.

Robert A. Evarestov and his scientific group perform the research in the field of quantum chemistry of solid state. This relatively new area of science is interdisciplinary and lots of various methods of solid state physics, quantum chemistry and molecular symmetry of the theory of molecules and crystals are employed in the research works devoted to these scientific problems. Advanced computer programs are in use to calculate the electronic structure of crystals and their complex surfaces. Furthermore the latest computer technology - parallel computations on grid clusters - is applied.

The cyclic model of crystal which was proposed and studied extensively in the works of Robert A. Evarestov has found wide application in a number of scientific centers of Russia as well as abroad (France, Germany, Great Britain, Latvia). It were performed several dozen students' and a dozen master's theses under the direction of Robert A. Evarestov. He repeatedly went to a course of lectures abroad: Spain (1992), Japan (1993), Canada and the USA (1995), Switzerland (1998), Germany (1999), Italy (2001), France (2002) and others. Robert A. Evarestov's and his scientific group research were supported by the Russian Foundation for the four grants for Basic Research (2002, 1999, 1996, 1993). Robert A. Evarestov was awarded the first prize for the university monograph "Quantum chemistry methods in the theory of the solid state".

Robert A. Evarestov published nearly 200 scientific papers, including more than 80 in the prestigious international scientific journals, and 6 monographs. Monograph "Site Symmetry in Crystals: Theory and Applications" (R.A. Evarestov, V.P. Smirnov, Springer Verlag, 1993,1997) is written by order of German publishers Springer and published in two editions.

Moreover his book "Non-empirical crystals calculations in atomic basis (using Internet sites and parallel computing)" (A.V. Bandura, A. R. Evarestov, St. Petersburg University, 2004) is intended for students and graduate students who carry out crystals electronic structure calculations.

Scientific publications

  1. R. A. Evarestov. Trends in calculation of point and extended defects in wide-gap solids: periodic models of aperiodic systems. Phys. Stat. Sol(b) 202, 235-242 (2005).
  2. R. A. Evarestov, Computer and Systems Sciences vol. 187, Computational Materials Science (NATO Science Series, Series III) Ed. by R. Catlow and E. Kotomin, IOS Press,2003 p. 122-152.
  3. R. A. Evarestov, A. V. Bandura, E. N. Blokhin. The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides: quantum and classical modelling. J. Phys.: Conf. Series, 2007, 93, 012001, p.1-10.

Viktor Ivanovich Baranovskii

Doctor of sciences, Professor

Victor I. Baranovsky was born on January 12, 1932, in 1955, graduated with honors from the Division of radiochemistry of the Chemistry faculty of the Leningrad state University. In 1957-1960 gg. - post-graduate student of Radium Institute. In 1960-1967, assistant, resercher of the Division of radiochemistry, since 1967. - associate Professor, and since 1983. - Professor of the Department of quantum chemistry.

In his PhD thesis (1962) Victor Baranovskii completed radiochemical investigation of the interaction of fast protons with the nuclei of tantalum. In 1981 he defended his doctoral thesis on the theoretical study of the phenomenon of trans-influence in the complexes of transition metals.

The main direction of the scientific work - electronic structure and photophysical properties of compounds of transition metals, including clusters of rhenium and molybdenum. Victor Ivanovich proposed a model of the chemical bond in the octahedral clusters. The author of more than 130 articles published in the leading Soviet (Russian) and international journal,s one monograph and two textbooks.

Among his students there are three doctor of chemical sciences.V. I. Baranovskii was repeatedly invited for lecturing and scientific work in the USA (1991, 1992, 1996), The Netherlands (1997 g.), Poland (1997).

Monographs

  • “Quantum mechanics and quantum chemistry”, M. Academia publishing house, 2008, P. 384
  • “Lectures on quantum chemistry”, SPb: VVM, 2009, p.116

Scientific publications

  1. Сизова О. В., Барановский В. И., Иванова Н. В., Сизов В. В., Ершов А. Ю., Никольский А. Б. Валентно-структурный анализ связи металл-лиганд в группировке {RuNO}6. Журн. общей химии, 2002, т.72 Вып.12, стр.1937-1945.
  2. Baranovski V. I., Lubimova O. O. Nonradiative relaxation from 3MLCT excited states of Re(I), Ru(II) and Os(II) complexes: Franck-Condon factors from quantum chemical calculations. Chem. Phys. Letters 2003, v.370, N (5/6), pp.636-640.
  3. Барановский В. И., Любимова О. О. Исследование фотофизических свойств комплексных соединений методами квантовой химии. Оптика и спектроскопия, 2003, т.94, № 4,552-559.
  4. Lubimova O. O., Baranovski V. I. Excited states of transition metal compounds: Quantum chemistry of relaxation effects. Int. J. Quant. Chem. 2004, v.96, N 2, pp.116-122.
  5. Baranovski V. I., Korolkov D. V. Electron Density Distribution, Polarizability And Bonding In The Octahedral Clusters [Mo6S8(Cn)6]6- , [Re6S8(Cn)6]4- And Rh6(Co)16. Polyhedron, 2004, v.23 pp.1519-1526.
  6.  V.I.Baranovski, Electron structure, geometry and thermochemistry of the cyclic carbon clusters Cn (n=8,10,12), Chem.Phys.Let., 2005, v. 408, 429-432
  7. V.I.Baranovski, A.S.Denisova, L.Kuklo, Quantum chemical study of the electron affinity od the diimino derivatives of mono- and polycyclic organic molecules, J.Molec.Str.: THEOCHEM, 2005 v. 759, 111-115
  8. O.V.Sizova, A.Yu.Sokolov, L.Skripnikov, V.I.Baranovski, Quantum chemical study of the bond orders in the ruthenium, diruthenium and dirhodium nitrosyl complexes, Polyhedron, v. 26 p. 4680-4690, 2007
  9. V.I.Baranovskiy, O.V.Sizova, Quantum chemical study of the role of conical intersections in the processes of photoizomerization of [RuCl5NO]2-  Russian J.Struct. Chem., 2008, V. 49 N 5, p. 803
  10. V.I.Baranovski, Photochemistry of the XXI century: the change of paradigma, Russian J. General Chem.,  2010, V.80 N 8, p.1586
  11. V.I.Baranovskii, D.A.Mal'tsev, O.V.Sizova, Excited states potential surfaces of ruthenium nitrosyl complexes: conical intersections and the Jahn-Teller effect, Russian Chemical Bullet., Intern.Ed., 2012, v.61, No 5,pp. 973-979

Sergey Georgievich Semenov

Ph.D. in Chemistry, Associate Professor
Senior Research Fellow
Scientific Secretary of quantum chemistry division of St. Petersburg State University

S. G. Semenov received his Ph.D. in Chemistry from Leningrad (now St. Petersburg) State University in 1978 and academic rank of senior research fellow in 1992. He is author of more than 160 scientific publications.

His works are dedicated to the development of computational methods of quantum chemistry, the quantum theory of chemical bond, organic and elemento-organic compounds (in particular, compounds of boron, silicon, phosphorus, xenon, fluorine).

He delivers lecture and practical courses “Quantum Chemistry”, “Applied Quantum Chemistry”, “Additional chapters of Quantum Chemistry”, “Electronic density and structure of molecules”, “Quantum chemical simulation of solvation effects”, “Quantum theory of solvation processes”, “Scientific research practice”.

Selected publications

  1. Дмитриев И.С., Семенов С.Г. Квантовая химия – ее прошлое и настоящее. Развитие электронных представлений о природе химической связи. М.: Атомиздат, 1980. – 160 с.
  2. Кузнецов В.И., … , Семенов С.Г. , … Развитие учения о валентности. М.: Химия, 1977; Theory of Valency in Progress. M.: Mir Publishers, 1980. – 264 p.
  3. Семенов С.Г. Оптимизация одноэлектронной матрицы плотности. – Теорет. и эксперим. химия. 1976. Т. 12, № 5. С. 586-590; 1982. Т. 18, № 1. С. 76-80.
  4. Семенов С.Г. Локализуемость МО и электронные заселенности в клозо-карборанах 1,5-C2B3H5 и 1,6-C2B4H6. – Теорет. и эксперим. химия. 1987. Т. 23, № 4. С. 451-456.
  5. Семенов С.Г. О квантовохимическом описании валентных состояний атомов на основе неэмпирических расчетов ССП МО. – Вестник ЛГУ, Сер. 4. 1991. Вып. 1, № 4. С. 66-70.
  6. Semenov S.G., Khodyreva N.V. Theoretical study of electron-donor and spectroscopic properties of substituted phenols in various solvents. – J. Mol. Struct. (Theochem). 1995. Vol. 337. P. 89-97.
  7. Семенов С.Г. Квантовохимическая модель молекулы в поляризующейся среде. – Ж. структурной химии. 2001. Т. 42, № 3. С. 582-586.
  8. Семенов С.Г. Аддитивные заселенности перекрывания атомных орбиталей. – Ж. структурной химии. 2000. Т. 41, № 1. С. 24-33.
  9. Семенов С.Г., Ионин Б.И., Сиголаев Ю.Ф. Квантовохимическое исследование катионов пентафторфенилксенония, (гептафторциклогекса-1,4-диен-1-ил)ксенония, (гептафторциклогекса-1,4-диен-1-ил)ксенония и родственных молекул. – Ж. общей химии. 2005. Т. 75, № 11. С. 1788-1793.
  10. I. S. Dmitriev, S. G. Semenov. QUANTUM CHEMISTRY  −  IT’S  PAST AND  PRESENT. Development of Electronic Concepts of Nature of Chemical Bond. Atomizdat. Moscow. 1980. 160 p. (in Russian).
  11. THEORY  OF  VALENCY  IN  PROGRESS (V. I. Kuznetsov et al.). Khimiya. Moscow. 1977 (in Russian); 2d ed., Mir Publishers, 1980 (in Engl.).
  12. A.V. Tulub, S. G. Semenov. VALENCY. Znanie. Leningrad. 1989. 32 p. (in Russian).
  13. S. G. Semenov. Optimization of one-electron density matrix. Teor. Eksperim. Khim. 1976. 12, No. 5.
  14. S. G. Semenov.  Quantum chemical calculation of dipole-quadrupole polarizabilities of N2O and HCN molecules. Ibid. 1982. 18, No. 1.
  15. S. G. Semenov. MO localizability and electronic populations in closo-carboranes 1,5-C2B3H5 and 1,6-C2B4H6. Ibid.1987. 23, No. 4.
  16. N. P. Borisova, S. G. Semenov. Molecular orbital definition of chemical bond multiplicity. Vestn. Leningr. Univ. 1973. No. 16. P. 119-124 (in Russian, Summary in Engl.).
  17. N. P. Borisova, S. G. Semenov. Molecular orbital study of valence structure of organic compounds. Ibid. 1976. No. 16. P. 98-103 (in Russian, Summary in Engl.).
  18. S. G. Semenov. Population analysis and non-orthogonality problem of many-center AOs basis. Ibid. 1977. No. 22. P. 125-131 (in Russian, Summary in Engl.).
  19. S. G. Semenov. Molecular orbital localization using etalon density matrix method. Ibid. 1978. No. 10. P. 107-113 (in Russian, Summary in Engl.).
  20. S. G. Semenov. Bond multiplicities and atomic valence indices in homonuclear diatomic olecules. Ibid. 1987. No. 25. P. 103-104 (in Russian, Summary in Engl.).
  21. S. G. Semenov.  On definition of unshared electronic pair of atom in chemical compound. Ibid. 1988. No. 25. P. 31-35 (in Russian, Summary in Engl.).
  22. S. G. Semenov.  Semi-empirical calculation of trans-polyacetylene energy bands widths. Ibid. 1990. No. 11. P. 63-65 (in Russian, Summary in Engl.).
  23. S. G. Semenov.  On quantum-chemical description of atomic valence states on basis of ab initio SCF MO calculations. Ibid. 1991. No. 4. P. 66-70 (in Russian, Summary in Engl.).
  24. S. G. Semenov.  Calculation of electronic structure of polyethylene chain on water surface. Ibid. 1991. No. 18. P. 110-112 (in Russian, Summary in Engl.).
  25. S. G. Semenov.  On inclusion of medium (dielectric continuum) effect on electronic structure of molecules and molecular ions in semi-empirical SCF MO LCAO method. Ibid. 1991. No. 25. P. 90-93 (in Russian, Summary in Engl.).
  26. S. G. Semenov, V.V. Redchenko, J. F. Freimanis, V. S. Bannikov.  Synthesis and properties of complexes and autocomplexes with charge transfer. XLV. Quantum-chemical CNDO/S calculation of 2-chloro-3-(N-methyl-N-phenyl)aminomethyl-1,4-naphthoquinone. Izv. AN Latv. SSR. Ser. Khim. 1982. No. 5.
  27. S. G. Semenov, V.V. Redchenko, J. F. Freimanis, V.S. Bannikov, V. A. Geilite.  Quantum-chemical study of electronic structure of 1,4-naphthoquinone and its derivatives. Russ. J. General Chem. 1982. 52, No. 11.
  28. S. G. Semenov, V.V. Redchenko, J. F. Freimanis, V. S. Bannikov.   Synthesis and properties of complexes and autocomplexes with charge transfer. XLVIII. Quantum-chemical CNDO/S calculation of naphthoquinone autocomplexes. Ibid. 1984. 54, No. 10.
  29. S. G. Semenov, Yu. F. Sigolaev, V.V. Redchenko, J. F. Freimanis.  Synthesis and properties of complexes and autocomplexes with charge transfer. XLIX. Electronic structure of 2-{N-acetyl-[2-(N′-phenyl-N′-ethylamino)ethyl]amino}-chloro-1,4-naphthoquinone. Ibid. 1985. 55, No. 2.
  30. S. G. Semenov, Yu. F. Sigolaev.  Quantum-chemical study of electronic structure of PcSi(OH)2 phthalocyanine and its oligomers with siloxanic bond. Koord. Khim. 1985. 11, No. 12.
  31. S. G. Semenov, A.V. Tulub. Study of electrical properties of molecules at presence accidental degeneration. J. Structur. Chem. 1985. Vol. 26, No. 4.
  32. S. G. Semenov, I. P.Yakovlev, Yu. S. Finogenov, B. A. Ivin. Quantum-chemical study of electronic structure of interatomic bonds in R3SiCH2Cl molecules. Ibid. 1988. 29, No. 3.
  33. S. G. Semenov.  Calculation of band structures of molecules on surface and inside polyethylene. Russ. J. Phys. Chem. 1990. 64, No. 12.
  34. I. A. Boyarskaya, S. Kh. Akopyan, I. N. Domnin, S. G. Semenov. Integral intensities and polarity of vinylic C–H bonds of 3,3-disubstituted cyclopropenes. Spectrochim. Acta. 1992. 48A, No 2. P. 253.
  35. S. G. Semenov, N. V. Khodyreva.   Theoretical study of electron-donor and spectroscopic properties of substituted phenols in various solvents. J. Mol. Struct. (Theochem). 1995. 337. P. 89.
  36. S. M. Shevchenko, S. G. Semenov. Theoretical analysis of internal rotation of hydroxyl group in 10-hydroxy-9(10H)-anthracenone. Russ. J. Org. Chem. 1984. 20, No. 4.
  37. S. M. Shevchenko, T. J. Elder, S. G. Semenov, M.Ya. Zarubin. Conformational effects on the electronic structure and chemical reactivity of lignin model p-quinone methides and benzyl cations. Res. Chem. Intermed. 1995. 21, No. 3-5. P. 413.
  38. S. G. Semenov. Additive overlap populations of atomic orbitals. J. Struct. Chem. 2000. 41, No. 1.
  39. S. G. Semenov. Quantum mechanical model of molecule inside polarizable medium. Ibid. 2001. 42, No. 3.
  40. K. K. Kalninsh, S. G. Semenov, E. F. Panarin. Quasi-degenerate lowest singlet and triplet excitation states of olefins. Dokl. Chemistry. 2003. Vol. 390, No. 3.
  41. S. G. Semenov, Yu. F. Sigolaev.  Benzo-1,2,3-oxadiazole and 6-diazocyclohexa-2,4-dienone: structure and relative energies of molecules. J. Struct. Chem. 2004. 45, No. 6.
  42. S. G. Semenov, Yu. F. Sigolaev.  Quantum-chemical study of xenon-organic molecules Xe(CF3)2 and FXeCF3. Russ. J. Org. Chem. 2004. Vol. 40, No. 12. P. 1757.
  43. S. G. Semenov, Yu. F. Sigolaev.  Pentafluorophenylxenonium ion and fluoro(pentafluorophenyl)xenon in acetonitrile: a quantum-chemical study. Ibid. 2004. Vol. 40, No. 12. P. 1835.
  44. S. G. Semenov, B. I. Ionin, Yu. F. Sigolaev.  Quantum-chemical  investigation of pentafluorophenyl-xenonium and (heptafluorocyclohexa-1,4-diene-1-yl)xenonium cations and related molecules. J. General Chem. 2005. Vol. 75, No. 11.
  45. S. G. Semenov, Yu. F. Sigolaev.  Quantum-chemical investigation of structure and vibration spectrum of [C(NPCl3)3] cation. Ibid. 2005. Vol. 75, No. 11.
  46. S. G. Semenov, Yu. F. Sigolaev.  Quantum-chemical investigation of borabenzene adduct with pyridine. Ibid. 2006. Vol. 76, No. 12.
  47. S. G. Semenov, Yu. F. Sigolaev.  trans-Difluoro(pentafluoro-phenyl)xenonium(IV) in acetonitrile: quantum-chemical investigation. Russ. J. Org. Chem. 2006. Vol. 42, No. 6.
  48. S. G. Semenov, Yu. F. Sigolaev.  Xenonium(II) and carbon atom affinities in (heptafluorocyclohexa-1,4-dien-1-yl)xenonium to fluoride anion and to acetonitrile. Ibid. 2006. Vol. 42, No. 12.
  49. K. K. Kalninsh, S. G. Semenov.  Excited diradicalic states in thermal dimerization and polymerization of bicyclobutanes. Russ. J. Applied Chem. 2005. 78, No. 10.
  50. S. G. Semenov, A.V. Alexandrova, A.V. Dogadina, Yu. F. Sigolaev, A.V. Belyakov, B. I. Ionin. Quantum-chemical investigation of reactions of (dialkylamino)ethynylphosphonates with amines. Russ. J. General Chem. 2006. 76, No. 6.
  51. S. G. Semenov, Yu. F. Sigolaev, A.V. Belyakov. Pentafluorophenylxenonium(II) cyanide, isocyanide and fluoride in dichloromethane: a PCM/DFT study. Ibid. 2006. 76, No. 11.
  52. S. G. Semenov, Yu. F. Sigolaev, A.V. Belyakov. 7-Oxabicyclo[2.2.1]heptane hydrochloride and hydrofluoride: quantum-chemical investigation. Ibid. 2006. 76, No. 12.
  53. S. G. Semenov, Yu. F. Sigolaev.  Computer modeling of the structure of large molecules. I. The molecule С60Н12 and cluster С852 . Ibid. 2006. 76, No. 6.
  54. S. G. Semenov, Yu. F. Sigolaev.  Computer modeling of the structure of large molecules. II. Cluster С1500 . Ibid. 2006. 76, No. 11.
  55. S. G. Semenov, Yu. F. Sigolaev.  Computer modeling of the structure of large molecules. III. Local excitations in the structure of 2D С60(XII) and С60(VIII) polymers. Ibid. 2007. 77, No. 5.
  56. S. G. Semenov, Yu. F. Sigolaev, M. E. Bedrina. Computer modeling of the structure of large molecules. IV. 2D Polybuckminsterfullerenes and their boraza analogs with bisingle nitrogen–boron bonds. Ibid. 2009. 79, No. 12.

Andrey Ivanovich Panin

Deputy Head of Division
Head of the laboratory of high-performance calculations

Ph.D. in Chemistry

Head of the laboratory of high-performance calculations Andrei Ivanovich Panin is Ph.D. in Chemical Physics since 1975. He is author or co-author of more than 80 publications. His scientific articles contribute to such subjects as mathematical methods of multi electron system theory and mathematical problems of quantum chemistry.

A.I. Panin delivers lecture and practical courses “Informatics and Computer Technique” for PhD students of the Chemical Faculty and “High-performance calculations in quantum chemistry” for master’s students of the Chemical Faculty.

Scientific publications

  1. Lopatin S.I., Panin A.I., Shugurov S.M. Stability and structures of gaseous In2MoO4, In2WO4 and In2W2O7. // Dalton Transactions, 2013. Vol. 42, № 23. P. 8339-8346
  2. Lopatin S.I., Panin A.I., Shugurov S.M. Thermodynamic properties and structure of the gaseous BMoO4. // Dalton Transactions, 2013. Vol. 42, № 4. P. 1210-1214
  3. R.A.Evarestov, A.I.Panin Rod groups and their settings as special geometric realisations of line groups // Acta Crystallographica Section A: Foundations of Crystallography, 2012. — Vol. A68, — P. 582-588
  4. N.S.Panina, A.N.Belyaev, A.V.Eremin, M.A.Stepanova, and A.I.Panin Quantum chemical modeling of nucleophilic substitution reactions in the complexes cis-Pt(NH3)2Cl2 and cis-Pd(NH3)2Cl2 // Russian Chemical Bulletin, 2012. — Vol. 61, — № 4. — P. 796-801
  5. A. I. Panin Polynomial approximations of electronic wave functions // Journal of Mathematical Chemistry, 2011. Vol. 49, P. 1599-1623
  6. Эварестов Р.А., Бандура А.В. Панин А.И. Компьютерное моделирование наноструктур: квантовохимические расчеты неорганических нанотрубок // Суперкомпьютерные технологии в науке, образовании и промышленности/Под редакцией: академика В.А. Садовничего, академика Г.И. Савина, чл.-корр. РАН Вл.В. Воеводина.-М.: Издательство Московского университета, 2009.-232 с. С. 16
  7. R.A. Evarestov, M.V. Losev, A.I. Panin, N. S. Mosyagin, A. V. Titov Electronic structure of crystalline uranium nitride: LCAO DFT calculations // Physica Status Solidi (B): Basic Research, 2008. Vol. 245, № 1. P. 114-122
  8. R A Evarestov, A I Panin, A V Bandura, M V Losev Electronic Structure of crystalline uranium nitrides UN,U2N3 and UN2: LCAO calculations with the basis set optimization // Journal of Physics: Conference Series, 2008. Vol. 117, № 1. P. 012015
  9. R.A. Evarestov, A.I. Panin, A.V. Bandura CALCULATIONS OF ELECTRONIC STRUCTURE OF THE UF6 MOLECULE AND THE UO2 CRYSTAL WITH A RELATIVISTIC PSEUDOPOTENTIAL // Russian Journal of General Chemistry, 2008. № 10. P. 1823-1835
  10. Р.А. Эварестов, А.И. Панин, М.В. Лосев, R. A. Évarestov, A. I. Panin, M. V. Losev ЭЛЕКТРОННОЕ СТРОЕНИЕ КРИСТАЛЛИЧЕСКОГО НИТРИДА УРАНА: ЛКАО РАСЧЕТЫ МЕТОДОМ ФУНКЦИОНАЛА ПЛОТНОСТИ ELECTRONIC STRUCTURE OF CRYSTALLINE URANIUM NITRIDE: LCAO DFT CALCULATIONS // ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ, 2007. № Спецвыпуск. P. 132-141
  11. Evarestov R. A., Losev M. V., Panin A. I., Mosyagin N. S., Titov A. V. Electronic structure of crystalline uranium nitride: LCAO DFT calculations // Journal of Structural Chemistry, 2007. Vol. 245, № 1. P. 114-122
  12. A.I. Panin 1-DENSITY OPERATORS AND ALGEBRAIC VERSION OF THE HOHENBERG-KOHN THEOREM // International Journal of Quantum Chemistry, 2007. № 4. P. 858-874
  13. A.I. Panin ELECTRONIC FOCK SPACE AS ASSOCIATIVE SUPERALGEBRA // International Journal of Quantum Chemistry, 2006. № 8. P. 1786-1794
  14. A.I. Panin ELECTRONIC FOCK SPACES: PHASE PREFACTORS AND NEW ALGEBRAIC STRUCTURE // International Journal of Quantum Chemistry, 2005. № 3. P. 246-259
  15. Иванова Н.В., Сизов В.В., Никольский А.Б., Панин А.И. Электронно-возбужденные состояния комплексов [Ru(NH3)4 bpy]2+ и [Ru(NH3)2(bpy)2]2+ // ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ, 1999. Vol. 40, № 4. P. 768-772