A.L. Tchougreeff, DSc, PhD, Principal Scientist

Research Interests

All aspects of theoretical inorganic chemistry. We develop quantum chemical methods which apply to a wide range of transition metal complexes (TMC) and related solids. Also their reactivity is of interest. What is imporant with TMC it is the pretty localized d-shell which almost does not change too much as compared to that in a free ion. The spin multiplets of the free ion survive the complex formation. This is in contrast with the situation in organic compounds, where the multiplet structure of say carbon atom is completely lost in the methane molecule. This creates some problems not completely solvable by standard quantum chemical approaches. And their solution is what we provide.

Software Development

• ecf - clone of the methods for electronic structure and lower excitations of transition metal complexes
• MagAîxTic - magnetic interactions in polynuclear transition metal complexess
• ecfmm - a hybride Molecular Mechanics - Effective Crystal Field program for transition metal complexes
• Catal - Catalytic complexes - the transition metal complexes with chemically transfoming ligands
• bf/mult - family of geminal based O(N) scaling mehtods for organic molecules
• MOLCRYST - a package for calculating structure, thermodynamics, and phonon spectra of molecular crystals with use of atom-atomic scheme
• LOBSTER - analysis of bonding patterns as extracted from the PAW solid state quantum chemistry calculations performed with use of VASP and ABINIT packages (other packages and features to follow)
• ΘΦ - unique package allowing for temperature dependence of electronic structure of solids: optimization of the free energy with respect to the wave vector of magnetic superstructure and the possibility of the unordered spin states - spin liquids alias resonanting valence bonds (RVB)/superconducting (BCS) states

Activities

Responsibilities

• Director for the V.A. Fock School for Quantum and Computational Chemistry

• Principal Scientist at the Laboratory of Sorption Processes of the A.N. Frumkin Institute of Physical Chemistry & Electrochemistry of the Russian Academy of Science.

• Secretary for the Section of Quantum and Computational Chemistry at the D.I. Mendeleev Russian Chemical Society

• Russia's delegate for the Division for Computational & Theoretical Chemistry at the European Association for Chemical and Molecular Sciences (EuCheMS) - former Federation of European Chemical Societies (FECS).

Organizing

• Fock Meetings and Hellmann Symposia.

Teaching

• Quantum Chemistry of Complex Systems - undergraduate level special course for the students of the Chemistry Department of the Moscow State University majoring in Quantum Chemistry.

• Deductive Molecular Mechanics - undergraduate level special course for the students of the Chemistry Department of the Moscow State University majoring in Quantum Chemistry.

• Quantum Chemistry of Catalysis - undergraduate level special course for the students of the Chemistry Department of the Moscow State University majoring in Quantum Chemistry.

Research

• Electronic Structure and Properties of Transition Metal Complexes & Related Solids

• O(N) Methods of Analysis of Molecular Electronic Structure and Foundations of Molecular Mechanics and Hybrid QM/MM Methods: lead to a book Hybrid Methods of Molecular Modeling available from Springer.

• Magnetic Interactions in Transition Metal Complexes

• Internet accessibility of the home and third party software (NetLaboratory)

• Complex of programs for modeling molecular electronics devices (Cartesius)

• Computational Electrochemistry

Publishing

• Editing the Russian reprint version of the book by Hans Hellmann "Quantenchemie" - the first book appeared under this title.

• Editing the Russian translation of the book Simple Theorems, Proofs, and Derivations in Quantum Chemistry by Istvan Mayer

• Translated into Russian R. Hoffmann's Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, VCH, New York, 1988. Mir, Moscow, 1990.

Multiple specific tasks are available within the scope of these projects. The research ones may progressively serve as a basis for the course works in Physical Chemistry, Structure of Molecules undergraduate courses tought at the Chemistry Department, and then as a basis for the Diploma (MSc) works and PhD Theses.
To learn more about results of our research and to get some of our preprints see the Publications and Talks pages.
You may have pdf copies of my MSc Thesis and PhD Thesis and ps copy of my DSc Thesis and of the short account (autoreferat) of the latter [all naturally in Russian].
Those who are interested in taking part in our research or want to ask questions please contact me at tch@elch.chem.msu.ru. You may make an impression of what is the circle of topics to be studied while staying in the group by consulting the page [in Russian].

Group

Group Members

Current and former in the order of appearence

• Andrei L Tchougreeff Group Leader

  • Now: Principal Scientist at the Laboratory of Sorption Processes of the A.N. Frumkin Institute of Physical Chemistry & Electrochemistry of the Russian Academy of Science.

• Aleksandr V Soudackov

  • MScStudent 1987 - 1989
  • PhDStudent 1989 - 1991
  • PhD in 1992
  • Alexander von Humboldt Fellow 1993 - 1995
  • Research Assistant Professor at the Penn State Univ
  • Now: Research Assistant Professor, University of Illinois at Urbana-Champaign Department of Chemistry

• Michael B Darkhovski

  • MScStudent 1994 - 1996
  • PhDStudent 1996 - 1999
  • PhD in 2005
  • Researcher at the State Research Institute of Organic Chemistry and Technology 2000 - 2006
  • Emerson Center (Atlanta, Georgia USA) Visiting Fellow - 2006
  • Now: QIWI llc

• Andrei M Tokmachev

  • MScStudent 1998 - 2000
  • PhDStudent 2000 - 2003
  • PhD in 2003
  • 2004: Alexander von Humboldt Fellow at the Rheinisch-Westfaelische Technische Hochschule
  • Marie Curie Fellow, Imperial College London 2006 - 2007
  • JARA Fellow (Senior Scientist), Institut für Anorganische Chemie von Rheinisch-Westfälische Technische Hochschule, Aachen 2008 - 2010
  • Now: Principal Scientist, Сentre of converging nano-, bio-, information and cognitive (NBIC) sciences and technologies, Kurchatov Institute

• Anton V. Sinitsky Researcher

  • MScStudent 1999 - 2002
  • MScStudent at the Economics Depatrment MSU 2002 - 2004
  • Lecturer Russian Economic Plekhanov Academy (Moscow) 2004
  • Analyst, International Industrial Bank (Moscow) 2004 – 2006
  • CSc Student at the Economics Depatrment MSU 2004 - 2007
  • CSc in Economics from MSU 2007
  • Leading specialist, Moscow Rep. office of Teijin (Japan) and Researcher
  • Graduate Student, Department of Chemistry, the University of Chicago
  • Ph.D. in Computational Chemistry. PhD Thesis: “Multiscale modeling of large biomolecular systems” Advisor: Prof. Gregory A. Voth - 2014
  • Now: Stanford University, Chemistry Department, Stanford, CA Postdoc in Computational Chemistry with Prof. Vijay S. Pande

• Timophey S Kushnir System Administration Expert

• Volker L Deringer

  • Diploma student (MSc equivalent) 2005-2010, RWTH Aachen University
  • Fellow and PhD Fellow, German National Academic Foundation, since 2007
  • Now: PhD Student, Institut für Anorganische Chemie von Rheinisch-Westfälische Technische Hochschule, Aachen

Those who are interested in joining the group as Practicants, Stagers, MSc, PhD Students or want to ask questions please send your details to tch@elch.chem.msu.ru

Otium inter negotia