relativistic electronic structure calculations for molecules and clusters
kintech lab
main
team
publications
 superheavy elements 
 rpp basis sets 
relativistic intermediate hamiltonians
transition property calculations
petersburg nuclear physics institute
miscellaneous

Main publications Conferences, meetings ...


2010
  • Zaitsevskii A., van Wuellen C., Mosyagin N., Rykova E., Titov A. Physics and chemistry of superheavy elements: toward the end of the seventh period. Lecture on the XLIV PNPI Winter school. Roshchino, Russia, 9-14 March 2010. (presentation, pdf (in Russian))
  • Zaitsevskii A. Fourth-order many-body perturbation theory: extrapolation and applications to high-accuracy calculations. XXII Symposium "Modern Chemical Physics", Tuapse, Russia, September 24 - October 5, 2010. Annotations of reports, p. 63, Abstracts, p.155-156 (presentation, pdf (in Russian))
  • Titov A.V., Zaitsevskii A.V., Mosyagin N.S., Petrov A.N., Skripnikov L.V. Relativistic methods of electronic structure calculations for molecules, clasters and supramolecules. XXII Symposium "Modern Chemical Physics", Tuapse, Russia, September 24 - October 5, 2010. Annotations of reports, p. 55, Abstracts, p. 80
2009
  • Zaitsevskii A.V., van Wuellen C., Mosyagin N.S., Petrov A.N., Titov A.V. Chemistry of superheavy elements eka-Hg (E112) and eka-Pb (E114). Lecture on the XLIII PNPI Winter school. Repino, Russia, 24 February - 01 March 2009. (presentation, pdf)
  • Zaitsevskii A., Titov A. Relativistic density functional theory and chemical property modeling for superheavy elements. 6th Russian Conference on Radiochemistry "Radiochemistry '2009", Moscow, Russia, 12-16 October 2009. P. 53.
  • Zaitsevskii A.V., Rykova E.A., van Wuellen C., Mosyagin N.S., Titov A.V. Accurate relativistic pseudopotential model for SHEs: applications to the chemistry of eka-Hg and eka-Pb. Invited talk on the International Symposium "Periodic Table of D.I. Mendeleev. The new superheavy elements". Dubna, Russia, 20-21 January 2009.
2007
  • Zaitsevskii A.V., Rusakov A.A., Rykova E.A. Titov A.V. Modeling of the electronic structure of small gold clusters and their interactions with superheavy element atoms: relativistic effects and electron correlation (in Russian). Abstract of papers of the conference on condensed state physics, superconductivity and materials science. Dedicated to 50th anniversary of the IRT research nuclear reactor. RRC "Kurchatov institute", Moscow, November 26-30, 2007. P. 132. (presentation, pdf)
  • Mosyagin N.S., Titov A.V., A.N.Petrov, T.A.Isaev, Zaitsevskii A.V., Rykova E.A. Towards the chemistry of element 112 (eka-mercury). Benchmark relativistic calculations of properties of E112 vs. Hg compounds. 43rd Symposium on Theoretical Chemistry. Saarbruecken, Germany, 16-20 September 2007. P. 95.
  • Titov A.V., Mosyagin N.S., A.N.Petrov, T.A.Isaev, Zaitsevskii A.V., Rykova E.A. Theoretical study of chemistry of element 112 (eka-Hg). 3rd international conference on the chemistry and physics of the transactinide elements. Davos, Switzerland, 23-28 September 2007. P. 39.
  • Rusakov A.A., Rykova E.A., Zaitsevskii A.V. Spin-dependent relativistic effects and the structure of the Au3 cluster (in Russian). XIV-th International Students', Graduate Students' and Young Researchers' Conference on Basic Sciences "Lomonosov-2007". Chemistry. Book of abstracts. Moscow, Knizhny Dom Universitet, 2007. P. 476. (presentation, pdf)
2006
  • Astapenko V., Bagatur'yants A., Deminsky M., Eletskii A., Kirillov I., Knizhnik A., Potapkin B., Rykova E., Umanskii S., Zaitsevskii A., Strelkova M., Sukhanov L., Safonov A., Cotzas G., Dean T., Darryl Michael J., Midha V., Smith D., Sommerer T.J., Varatharajan B.,Tentner A. First-principles-based development of kinetic mechanics in chemically active light-emitting nonthermal plasmas and gases. ICAMDATA 05. 7o Rencontres de l'Observatoire, 16-19 October 2006. Book of abstracts. P.26.
  • Titov A.V., Mosyagin N.S., Petrov A.N., Isaev T.A., Zaitsevskii A.V., Rykova E.A. On the chemical identification of E112: is E112 a relatively inert element? Precise calculations of E112 compounds. Report on XL PNPI winter School (Repino, 20-26 February 2006, Russia (presentation, pdf); Report on Enlarged Meeting of the Bureau of the Interdepartmental Scientific Council on Radiochemistry under the Presidium of the RAS and the Federal Agency for Atomic Energy: (Moscow, 12 April 2006, Russia)
  • Rykova E.A., Zaitsevskii A.V., Mosyagin N.S., Isaev T.A., Titov A.V. Relativistic shape-consistent ECP calculations of eka-Hg compounds: spin-orbit DFT modeling of Hg-Aun and E112-Aun systems. 10-th Session of the V.A. Fock Meeting on Quantum and Computational Chemistry. Book of abstracts. Kazan, 2006. P. 45. (full poster, html)
  • Zaitsevskii A.V., Mosyagin N.S., Titov A.V., Rykova E.A. Influence of spin-dependent interactions on chemical bonding in superheavy element compounds: E112 (eka-Hg) versus Hg. XI-th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX). St.Petersburg, August 20-25, 2006. P.26. (presentation, pdf)
  • Rykova E.A., Zaitsevskii A.V., Isaev T.A., Mosyagin N.S., Titov A.V. Spin-orbit DFT simulation of eka-Hg interactions with Au clusters. XI-th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX). St.Petersburg, August 20-25, 2006. P.98. (full poster, pdf)
2005
  • Avdey A.V., Ermilov A.Yu., Zaitsevskii A., Kiselev Yu.M. Relative stability of five- and six-coordinated oxo-hydroxocomplexes of ruthenium and osmium: spin-orbit DFT study. 9-th V.A.Fock meeting on Quantum and Computational Chemistry. Book of Abstracts. Velikiy Novgorod, 2005, p. 65
2004
  • Zaitsevskii A. The use of non-relativistic symmetries in relativistic electronic structure calculations. 8-th Session of the V.A.Fock School on Quantum and Computational Chemistry. Book of Abstracts. Velikiy Novgorod, 2004, p.15 (full text, pdf)
  • Meshkov V.V., Zaitsevskii A, Pazyuk E.A., Stolyarov A.V. The channel-coupling treatment of the A-B complex of the 7LiAr and 6LiAr isotopomers. 8-th Session of the V.A.Fock School on Quantum and Computational Chemistry. Book of Abstracts. Velikiy Novgorod, 2004, p. 80
  • Zaitsevskii A. Pazyuk E.A., Stolyarov A.V, Docenko O., Klincare I., Nikolayeva O.,Auzinsh M., Tamanis M., Ferber R. Permanent dipole moments and Lambda-doubling effects in the low-lying Pi states of RbCs. 8-th Session of the V.A.Fock School on Quantum and Computational Chemistry. Book of Abstracts. Velikiy Novgorod, 2004, p. 91
2003
  • Priselkova A.B., Ermilov A.Yu., Zaitsevskii A.. Astatine and iodine anions in water solutions: a comparative model study. 6-th Session of the V.A.Fock School on Quantum and Computational Chemistry. Book of Abstracts. Velikiy Novgorod, 2003, p.103
  • Ferber R., Zaitsevskii A., Cimiraglia R. Radiative properties, angular momentum and magnetic couplings of ungerade states of Te2. EGAS 35 - Brussels, 15-18 July 2003. Book of Abstracts, p.168

  • Zaitsevskii A. Pazyuk E.A., Stolyarov A.V, Docenko O.,  Klincare I., Nikolayeva O., Tamanis M., Ferber R. Dipole moment calculations and Stark effect studies in the low-lying states of RbCs. The Eith Colloquium on High Resolution Molecular Spectroscopy, Dijon, 2003, p.364-365

  • Itkin I., Zaitsevskii A. Quasirelativistic multipartitioning perturbation theory calculations on radiative lifetimes of excited electronic states of Au2. 6-th Session of the V.A.Fock School on Quantum and Computational Chemistry. Book of Abstracts. Velikiy Novgorod, 2003, p 102
2002
  • Itkin I., Zaitsevskii A. Quasirelativistic intermediate Hamiltonian calculations on excited electronic states of AuH and Au2. 5-th session of the V.A.Fock school on Quantum and Computational chemistry. Novgorod the Great, May 13-18 (2002) Abstracts, p. 77.
  • Pazyuk E.A., Zaitsevskii A., Stolyarov A.V., Tamanis M., Ferber R., Chen H., Qi J., Wang  H., Stwalley W.C. Inverted channel-coupling approach to deperturbation analysis of diatomic states.  The 17th International Conference on High Resolution Molecular Spectrocsopy, Prague, Czech Republic, Sept. 1-5 (2002), p.300
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