Лаборатория Квантовой Химии и Молекулярного Моделирования

Laboratory of Quantum Chemistry & Molecular Modeling

Nikita O. Dubinets Alexandra Y. Freidzon Alexander A. Bagaturyants, Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment, International Journal of Quantum Chemistry,

Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment By Nikita O. Dubinets Alexandra Y. Freidzon Alexander A. Bagaturyants   Singlet and triplet spectra of phosphorescent organic light‐emitting diode dopants such as bis(2‐methyldibenzo[f,h]quinoxaline)(acetylacetonate)iridium(III) in inhomogeneous amorphous hosts are simulated by time‐dependent density functional theory (TDDFT) using molecular dynamics and effective fragment Читать больше проNikita O. Dubinets Alexandra Y. Freidzon Alexander A. Bagaturyants, Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment, International Journal of Quantum Chemistry,[…]

Ilya D. Krysko Alexandra Y. Freidzon Alexander A. Bagaturyants, Theoretical Study of the Intramolecular Localization and Migration of a Triplet Exciton in the N,N′-Di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (α-NPD) Molecule, J. Phys. Chem. C, 2019, 123, 17, 11171-11178

Theoretical Study of the Intramolecular Localization and Migration of a Triplet Exciton in the N,N′-Di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (α-NPD) Molecule By Ilya D. Krysko Alexandra Y. Freidzon Alexander A. Bagaturyants   The intramolecular localization and migration of a triplet exciton in the N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (α-NPD) molecule is studied by the XMCQDPT/CASSCF method. Energy profiles corresponding to linear interpolations between different Читать больше проIlya D. Krysko Alexandra Y. Freidzon Alexander A. Bagaturyants, Theoretical Study of the Intramolecular Localization and Migration of a Triplet Exciton in the N,N′-Di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (α-NPD) Molecule, J. Phys. Chem. C, 2019, 123, 17, 11171-11178[…]

Eugene Heifets, Eugene A. Kotomin, Alexander A. Bagaturyants and Joachim Maier, Thermodynamic stability of non-stoichiometric SrFeO3−δ: a hybrid DFT study, Phys. Chem. Chem. Phys., 2019, 21, 3918

Thermodynamic stability of non-stoichiometric SrFeO3d: a hybrid DFT study By Eugene Heifets, Eugene A. Kotomin, Alexander A. Bagaturyants and Joachim Maier   SrFeO3−δ is a mixed ionic-electronic conductor with a complex magnetic structure that reveals a colossal magnetoresistance effect. This material and its solid solutions are attractive for various spintronic, catalytic and electrochemical applications, including cathodes Читать больше проEugene Heifets, Eugene A. Kotomin, Alexander A. Bagaturyants and Joachim Maier, Thermodynamic stability of non-stoichiometric SrFeO3−δ: a hybrid DFT study, Phys. Chem. Chem. Phys., 2019, 21, 3918[…]

Alexandra Ya. Freidzon, Ilia A. Kurbatov and Vitaliy I. Vovna, Ab initio calculation of energy levels of trivalent lanthanide ions, Phys. Chem. Chem. Phys., 2018, 20, 14564.

Ab initio calculation of energy levels of trivalent lanthanide ions By Alexandra Ya. Freidzon, Ilia A. Kurbatov and Vitaliy I. Vovna   The energy levels of Ln3+ ions are known to be only slightly dependent on the ion environment. This allows one to predict the spectra of f–f transitions in Ln3+ complexes using group theory and simple semiempirical Читать больше проAlexandra Ya. Freidzon, Ilia A. Kurbatov and Vitaliy I. Vovna, Ab initio calculation of energy levels of trivalent lanthanide ions, Phys. Chem. Chem. Phys., 2018, 20, 14564.[…]

Vasily E. Kotsuba, Alexandra Ya. Freidzon, NadezhdaA. Polyanskaya, and Nadezhda M. Kolyadina, Template Effect of Pyridinium Salts in the Synthesis of Crown-meso-Tetraphenylporphyrin, Macroheterocycles 2018 11(2) 162-165

Template Effect of Pyridinium Salts in the Synthesis of Crown-meso-Tetraphenylporphyrin By Vasily E. Kotsuba, Alexandra Ya. Freidzon, Nadezhda A. Polyanskaya, and Nadezhda M. Kolyadina   Using pyridine in the presence of pyridinium salts as a reaction medium was suggested for the synthesis of crown-meso-tetraphenylporphyrin from pyrrole and podand dialdehyde. We expected that the absence of a Читать больше проVasily E. Kotsuba, Alexandra Ya. Freidzon, NadezhdaA. Polyanskaya, and Nadezhda M. Kolyadina, Template Effect of Pyridinium Salts in the Synthesis of Crown-meso-Tetraphenylporphyrin, Macroheterocycles 2018 11(2) 162-165[…]

Natalia Gelfand, Alexandra Freidzon, Elena Fedorenko, The molecular structure and absorption spectrum of hydroxy substituted dibenzoylmethanatoboron difluoride in solution: A theoretical and experimental study, J. Mol. Structure 1151 (2018) 177-185.

The molecular structure and absorption spectrum of hydroxy substituted dibenzoylmethanatoboron difluoride in solution: A theoretical and experimental study By Natalia Gelfand, Alexandra Freidzon, Elena Fedorenko   Electronic spectroscopy and quantum chemistry are used to study the structure and absorption spectra of the hydroxy substituted dibenzoylmethanatoboron difluoride (OHDBMBF2) in solutions. Introducing a hydroxy group in the diketonate Читать больше проNatalia Gelfand, Alexandra Freidzon, Elena Fedorenko, The molecular structure and absorption spectrum of hydroxy substituted dibenzoylmethanatoboron difluoride in solution: A theoretical and experimental study, J. Mol. Structure 1151 (2018) 177-185.[…]

Artëm E. Masunov, Arman Tannu, Alexander A. Dyakov, Anastasia D. Matveeva, Alexandra Ya. Freidzon, Alexey V. Odinokov, Alexander A. Bagaturyants, First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea, J. Chem. Phys., 2017, vol. 146, no. 24, 244104.

First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea By Artëm E. Masunov, Arman Tannu, Alexander A. Dyakov, Anastasia D. Matveeva, Alexandra Ya. Freidzon, Alexey V. Odinokov, Alexander A. Bagaturyants   The crystalline materials with nonlinear optical (NLO) properties are critically important for several technological applications, including nanophotonic and second harmonic generation devices. Urea is often considered to be a standard NLO material, due Читать больше проArtëm E. Masunov, Arman Tannu, Alexander A. Dyakov, Anastasia D. Matveeva, Alexandra Ya. Freidzon, Alexey V. Odinokov, Alexander A. Bagaturyants, First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea, J. Chem. Phys., 2017, vol. 146, no. 24, 244104.[…]

A. A. Safonov, A. A. Bagaturyants, V. A. Sazhnikov, Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons, J Mol Model, 2017, 23, 164

Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons By A. A. Safonov, A. A. Bagaturyants, V. A. Sazhnikov.   The applicabilities of various CIS- and TDDFT-based procedures to the calculation of the fluorescence spectra of DBMBF2 exciplexes with aromatic hydrocarbons are analyzed. It is shown that Читать больше проA. A. Safonov, A. A. Bagaturyants, V. A. Sazhnikov, Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons, J Mol Model, 2017, 23, 164[…]