qchem.pnpi.spb.ru The Quantum Chemistry Group

Our recent posters on international and all-russian conferences.

• L.V.Skripnikov, A.N.Petrov, A.V.Titov, N.S.Mosyagin
  К ПОИСКУ ЭЛЕКТРИЧЕСКОГО ДИПОЛЬНОГО МОМЕНТА ЭЛЕКТРОНА: НЕЭМПИРИЧЕСКИЙ РАСЧЁТ PtH+
  Poster on XXI-th Russian Symposium ``Modern Chemical Physics'' (Tuapse, Russia, 25 September -- 8 October 2009)
  Abstract (Pdf file in Russian) "III премия на конкурсе лучших работ"




• L.V.Skripnikov, A.N.Petrov, A.V.Titov, N.S.Mosyagin
  Calculation of spectroscopic properties and effective electric field on electron in PtH+
  Thesis on 12-th V.A. Fock Meeting on Quantum and Computational Chemistry (2009)
  link (in Russian)




• L.V.Skripnikov, A.V.Titov, N.S.Mosyagin, A.N.Petrov
  Неэмпирический расчёт HfF+: к поиску вариации "постоянной" тонкой структуры.
  Poster on XX-th Russian Symposium ``Modern Chemical Physics'' (Tuapse, Russia, 15 September -- 25 September 2008)
  Abstract (Rtf file in Russian)

• L.V.Skripnikov, A.V.Titov, N.S.Mosyagin, A.N.Petrov
  К поиску вариации "постоянной" тонкой структуры: неэмпирический расчёт HfF+.
  Poster on second student conference of SPbU (St.-Petersburg, Russia, 25 April 2008)
  Abstract (Rtf file in Russian) and Poster (Pdf file in Russian)
• N.S.Mosyagin, A.V.Titov, A.N.Petrov, T.A.Isaev, A.V.Zaitsevskii, E.A.Rykova,
  Towards the chemistry of element 112 (eka-mercury). Benchmark relativistic calculations of properties of E112 vs. Hg compounds.
  Poster on 43rd Symposium on Theoretical Chemistry (Saarbruecken, Germany, 16-20 September 2007).
  Abstract.
• N.S.Mosyagin, A.V.Titov, A.N.Petrov,
  Current Status of the Relativistic Effective Core Potential method.
  Poster on Eleventh European Workshop on Quantum Systems in Chemistry and Physics (Pushkin, St.-Petersburg, Russia, 20-25 August 2006).
  Abstract.
• N.A. Petrov, N.S. Mosyagin, T.A. Isaev and A.V. Titov
  Theoretical study of spectroscopic properties of Hg₂ and e112₂.
  Poster on IX Fock School on Quantum and Computational Chemistry (Novgorod the Great, 10-14 May 2005).
  Abstract.
• N.S. Mosyagin and A.V. Titov
  Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds. Poster on IX Fock School on Quantum and Computational Chemistry (Novgorod the Great, 10-14 May 2005).
  Abstract.
• T.A. Isaev, N.S. Mosyagin, N.A. Petrov and A.V. Titov
  On generation of optimal one-electron atomic basis sets for correlation calculations of molecules. Poster on IX Fock School on Quantum and Computational Chemistry (Novgorod the Great, 10-14 May 2005).
  Abstract.
• A.N. Petrov, T.A. Isaev, N.S. Mosyagin, and A.V. Titov
  Calculation of the PbO molecule for the electron EDM experiment. Poster on VII Fock School on Quantum and Computational Chemistry (Novgorod the Great, 25-30 April 2004).
  Abstract.
• A.V.Titov, N.S.Mosyagin, A.N.Petrov, T.A. Isaev
  Two-step method and high-precision calculation of PNC effects in heavy-atom molecules. Poster on the 15th annual workshop on Recent Developments in Electronic Structure Methods, 17-19 May 2003, Minneapolis, Minnesota, USA.
  Abstract.
• A. V. Titov, N.S.Mosyagin
  Relativistic effective core potentials providing 'chemical accuracy' in calculation of heavy-atom compounds. Poster on the 15th annual workshop on Recent Developments in Electronic Structure Methods, 17-19 May 2003, Minneapolis, Minnesota, USA. Abstract.
• N.S.Mosyagin, A.V.Titov, A.N.Petrov, T.A.Isaev
  Generalized Relativistic Effective Core Potentials for superheavy elements. Poster on the VI Fock School on Quantum and Computational Chemistry, Novgorod the Great, 12-16 May 2003.
  Abstract
• Petrov A.N., Mosyagin N.S., Titov A.V., Tupitsyn I.I.
  Studying the Breit effects in actinides. Poster on the VI Fock School on Quantum and Computational Chemistry, Novgorod the Great, 12-16 May 2003.
  Abstract
• N.S.Mosyagin, A.V. Titov, E.Eliav, U.Kaldor, A.N. Petrov, M.G.Kozlov
  Precise Calculations of HgH and YbF Molecules Employing Generalized Relativistic Effective Core Potential and Relativistic Coupled Cluster Method.
  Poster on VI International Congress on Theoretical Chemical Physics, 2002, 9-16 July, Marly-le-Roi, France.
• N.S.Mosyagin, A.V.Titov
  Self-Consistent Relativistic Effective Core Potential Method for for Calculations of Compounds of Transistion Metals, Lanthanides and Actinides.
  Poster on NATO ASI Metal-ligand interactions in molecular-, nano-, micro-, and macro-systems in comlex environments, 2002, 1-12 September, Cetraro, Italy.

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