Isu - quantumlab quantumlab
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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

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)
  • 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

Professor, Doctor of sciences (Chemistry)
Vitkovskaya Nadezhda

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

Web of Science

Scopus

ORCID

If there is a possibility not to calculate, then it is better not to calculate

Professor, Doctor of sciences (Chemistry)
Trofimov Alexander

Leading Researcher

Scientific intrests: Development and implementation of electronic structure methods based on the Green's function (or propagator) theories

Web of Science

Scopus

ORCID

Professor, Doctor of sciences (Chemistry)
Kobychev Vladimir

Leading researcher

Scientific interests: Modeling superbasic media such as MOH/DMSO, Reaction mechanisms in a superbasic environment

Web of Science

Scopus

ORCID

Research Gate

Google Scholar

Raffiniert ist der Herrgot, aber boshaft ist er nicht – The Lord God is subtle, but malicious he is not – A. Einstein

Ph.D (Chemistry)
Skitnevskaya Anna

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

Web of Science

Scopus

ORCID

Google Scholar

RSCI

The one taking the road gains something

Ph.D (Chemistry)
Gromov Evgeniy

Senior researcher

Scientific intrests: Ab Initio, Theoretical chemistry, Electronic structure, Ab Initio calculations, Hydrogen bonding, XPS, Quantum chemistry, Computational chemistry, Chemical physics, Quantum mechanics

ORCID

Research Gate

Google Scholar

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

Ph.D (Chemistry)
Orel Vladimir

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

Web of Science

Scopus

ORCID

GoogleScholar

RSCI

I got a kick out of succeeding at something I wasn't supposed to be able to do – Richard Feynman

largescale projects