Laboratory of Theoretical modeling of Polyfunctional Materials
Head of the laboratory: Professor Alexander Boldyrev
Co-head of the laboratory: Professor Ruslan Minyaev
Members of the Laboratory:
- Vladimir Minkin – Doctor of Chemical Sciences, Professor, Academician of RAS
- Andrey Starikov – Doctor of Chemical Sciences
- Tatyana Gribanova – Doctor of Chemical Sciences
- Eugeniy Mukhanov – Ph.D.
- Ilya Getmanskii – Ph.D.
- Alexey Milov – Ph.D.
- Vitaly Koval – Ph.D.
- Olga Mikhailova – Ph.D.
- Olga Gapurenko – Ph.D.
- Dmitry Steglenko – Ph.D.
- Alyona Starikova – Ph.D.
- Natalia Boldyreva – Ph.D.
- Stanislav Zaitsev – graduate student
- Anastasia Guseva– graduate student
- Anastasia Kovalenko – graduate student
- Elena Metelitsa – student
- Anastasia Kozlenko – student
- Vasiliy Malai – student
Directions of Scientific investigations:
- Non-classical structures of organic and organometallic compounds
- Reaction paths on the potential energy surfaces of different topology
- Supermolecular models of crystalline bodies
- Chemistry of organoboron polymers with non-classical coordination of carbon bonds and molecular design of materials on the basis of these compounds;
- Aromaticity as a factor of stabilization of organic compounds
- Classification of organic compounds in terms of global electrophilicity scale
- Mechanisms of the reactions of organic compounds
- Non-classical pyramidane structures, triangulene paramagnetic systems - graphene analogs
- Organometallic multi-decker polyacene systems - Transition metal coordination compounds with photoactive ligands - Metal complexes with redox- switchable magnetic properties
- I.V. Getmanskii, V.V. Koval, R.M. Minyaev, A.I. Boldyrev, V.I. Minkin, Supertetrahedral Aluminum - a New Allotropic Ultra-Light Crystalline Form of Aluminum // The Journal of Physical Chemistry C. - 2017, 121, 22187-22190. DOI: 10.1021/acs.jpcc.7b07565 (Impact Factor: 4.536).
A.I. Boldyrev, I.A. Popov, A.A. Starikova, D.V. Steglenko, Usefulness of the σ-Aromaticity and σ-Antiaromaticity Concepts for Clusters and Solid-State Compounds // Chemistry - A European Journal. – 2018, 24, 292-305. DOI: 10.1002/chem.201702035 (Impact Factor: 5.317).
A.A. Starikova, A.G. Starikov, R.M. Minyaev, A.I. Boldyrev, V.I. Minkin, Magnetic Properties of Acenes and Their o-Quinone Derivatives: Computer Simulation // Doklady Chemistry, 2018, 478, 21-25. DOI: 10.1134/S0012500818020015.
A.A. Starikova, N.M. Boldyreva, R.M. Minyaev, A. Boldyrev, V.I. Minkin, Computational assessment of an elusive aromatic N3P3 molecule // ASC Omega, 2018, 3, 286-291. DOI: 10.1021/acsomega.7b01719.
V.I. Minkin, A.G. Starikov, A.A. Starikova, R.M. Minyaev, A.I. Boldyrev, The structurally variable network of spin couplings and migrating paramagnetic centers in the binuclear o-quinone CoII complexes with the biradical acene linkers: a computational DFT study // Dalton Transactions. 2018, 47, 15948-15956. DOI: 10.1039/C8DT02925C (Impact Factor: 4.099, Q1).
T.N. Gribanova, R.M. Minyaev, V.I. Minkin, A.I. Boldyrev, Metalcarbonyl analogues of annelated cyclooctatetraene and cyclodecapentaene derivatives with a planar core cycle: a quantum chemical study // Phys. Chem. Chem. Phys., 2018, 20, 27830-27837. DOI: 10.1039/C8CP05444D (Impact Factor: 3.906, Q1).
D. Steglenko, R.M. Minyaev, V.I. Minkin, A.I. Boldyrev, Difluorophosphorane-Flattened Phosphorene through Difluorination // J. Phys. Chem. Lett., 2018, 9, pp 6963–6966. DOI: 10.1021/acs.jpclett.8b02918 (Impact Factor: 8.709, Q1).
Iliya V. Getmanskii, Vitaliy V. Koval, Alexander I. Boldyrev, Ruslan M. Minyaev, and Vladimir I. Minkin, Computationally Designed Crystal Structures of the Supertetrahedral Al4X (X=B, C, Al, Si) Solids // J. Phys. Chem. A, DOI: 10.1021/acs.jpca.8b10248 (Impact Factor: 2.836).
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