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

Biography

MSc in Chemistry, (Lomonosoff Moscow State University), PhD in Chemical Physics (Quantum Chemistry) (Karpov Institute), Postdoctoral Fellowships at Cornell Univercity , Ithaca, New York, USA (with Roald Hoffmann); Laboratoire de Chimie Inorganique, Université de Paris-Sud, Orsay, France; Max-Planck-Institut für Physik komplexer Systeme, Dresden, Germany, DSc in Condenced Matter Physics (Karpov Institute).

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

The following software items had been developed in the course of our studies. Partially they are available to the participants of the NetLab community through the Web-interface, others are available through the dedicated websites (please follow the links): Currently we develop a library of (computational/theoretical) chemistry objects cartesius_fort written in fortran 2003 (object FORTRAN) to be further used for developing hybrid (QM/MM and QM/QM) schemes targeted for specific classes of molecules. So far employed for implementation of simple visualizer of the activity and input in the NetLab system.

Activities

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 a *.ps copy of my DSc Thesis [naturally in Russian] and of its short account (autoreferat).
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

We are based in the Moscow Center for Continuous Mathematical Education MCCME.

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