Fields of study:
Theoretical modeling of elementary acts of chemical transformations in the gas phase and solutions. Research of the reaction mechanisms of acetylene and its derivatives catalyzed by the superbase. Investigation of the structure of the catalytic center and the factors determining the regio- and stereoselectivity of these specific processes.
Head: Nadezhda M. Vitkovskaya
Development and implementation of electronic structure methods based on Green's function (or propagator) theories as well as application of such methods to various problems of quantum chemistry and molecular spectroscopy.
Head: Alexander B. Trofimov
Ongoing projects:
| Grant № FZZE-2020-0025 from the Ministry of Science and Higher Education of the Russian Federation (2020-2023) | Grant № 19-73-00033 from the Russian Science Foundation (2019-2021) | RFBR grant 2019 - 2021 № 19-03-00947-a |
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Quantum-chemical research in the field of acetylene chemistry: new challenges and classical problems. Project supervisor: Vladimir B. Orel |
Quantum-chemical study of the mechanisms of cycloaliphatic ketones cascade transformations with acetylenes in superbasic media. Project supervisor: Vladimir B. Orel |
Theoretical study of the evolution and decay channels of highly excited states of hydrated heterocyclic molecules – structural units of biosystems. Project supervisor: Skitnevskaya A.D. |
Achieved results:
- In the Laboratories of Quantum Chemistry and Quantum Chemical Modeling of Molecular Systems, a strong scientific school has been created, involving active and enthusiastic young scientists, graduate and undergraduate students of the chemical and physical faculties
- Productive cooperation with scientific groups in Russia, Germany, Great Britain, Italy, and the USA has been established
- Since the foundation of the laboratories, 4 doctoral and 16 PhD theses have been defended
- More than 100 articles have been published in top-rated journals indexed by Scopus and WoS
- A high-performance computing cluster has been constructed, which consists of 18 interconnected computing nodes, each equipped with modern multicore CPUs (clock frequency up to 3.6 GHz), massive RAM (up to 768 GB), and fast hard/solid-state disks (up to 3.5 TB)
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The aforementioned research has been supported by grants from:
- Russian Fund for Basic Research (RFBR)
- Russian Science Foundation (RSCF)
- Russian Ministry for Higher Education
The list of top scientific publications
Primary investigators
Head of Laboratory
Leading researcher
Scientific intrests: Electronic structure of metal complexes with acetylene derivatives, Modeling intramolecular rearrangements in the series of unsaturated compounds, Reactivity of heterocyclic compounds, as well as systematically studying the reactions of acetylene compounds with nucleophilic reagents in superbasic media
If there is a possibility not to calculate, then it is better not to calculate
Leading Researcher
Scientific intrests: Development and implementation of electronic structure methods based on the Green's function (or propagator) theories
Leading researcher
Scientific interests: Modeling superbasic media such as MOH/DMSO, Reaction mechanisms in a superbasic environment
Raffiniert ist der Herrgot, aber boshaft ist er nicht – The Lord God is subtle, but malicious he is not – A. Einstein
Senior researcher
Scientific intrests: Calculations of the excitation, ionization, Double ionization spectra and nonadiabatic effects for molecules and molecular clusters with the use of propagator methods (based on the theory of the Green's function) in the algebraic-diagrammatic construction (ADC) approximation
The one taking the road gains something
Senior researcher
Scientific intrests: Ab Initio, Theoretical chemistry, Electronic structure, Ab Initio calculations, Hydrogen bonding, XPS, Quantum chemistry, Computational chemistry, Chemical physics, Quantum mechanics
We are perhaps not far removed from the time when we shall be able to submit the bulk of chemical phenomena to calculation - J. L. Gay-Lussac
Leading researcher
Scientific interests: Study of the structure of superbase systems and mechanisms of superbase-promoted cascade reactions of acetylenes with ketones and imines using the methods of quantum chemistry
I got a kick out of succeeding at something I wasn't supposed to be able to do – Richard Feynman
largescale projects
