Long-lived room temperature phosphorescent system: Phenanthrene–β-cyclodextrin–tert-butylbenzene. Spectra and structure computer simulations By V. G. Avakyan, S. V. Titov, V. B. Nazarov, M. V. Alfimov The room temperature phosphorescence (RTP) of phenanthrene (PH) was studied before and after oxygen removal in a suspension formed by adding tert-butylbenzene (TBB) to an aqueous solution of PH and β-cyclodextrin (CD). Читать больше проV. G. Avakyan, S. V. Titov, V. B. Nazarov, M. V. Alfimov, Long-lived room temperature phosphorescent system: Phenanthrene–β-cyclodextrin–tert-butylbenzene. Spectra and structure computer simulations, Journal of Luminescence 2022, 242, 118581[…]

Anisotropic Hole Transport in a p-Quaterphenyl Molecular Crystal: Theory and Simulation By A. Ya Freidzon, A. A. Bagaturyants, Ya. V. Burdakov, V. R. Nikitenko, and V. A. Postnikov A computational procedure is proposed for predicting the charge hopping rate in organic semiconductor crystals. The procedure is verified using a p-quaterphenyl molecular crystal as the test system, in Читать больше проA. Ya Freidzon, A. A. Bagaturyants, Ya. V. Burdakov, V. R. Nikitenko, and V. A. Postnikov, Anisotropic Hole Transport in a p-Quaterphenyl Molecular Crystal: Theory and Simulation, J. Phys. Chem. C 2021, 125, 23, 13002–13013[…]

Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study, Phys. Chem. Chem. Phys., 2020, 22, 3539-3544 By Ilya Dmitrievich Krysko, Alexandra Yakovlevna Freidzon and Alexander Alexandrovich Bagaturyants   Hole-hopping parameters for Marcus-like charge transport, Marcus hole hopping rates, and hole mobilities are calculated for a series of model dimers of a typical hole-transporting material Читать больше проIlya Krysko, Alexandra Freidzon and Alexander Bagaturyants, Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study, Phys. Chem. Chem. Phys., 2020, 22, 3539-3544[…]

In-Depth Ab Initio Study of Thermally Activated Delayed Fluorescence in 4,5-Di(9H-carbazol-9-yl)-phthalonitrile By Alexandra Ya. Freidzon and Alexander A. Bagaturyants   Molecules capable of thermally activated delayed fluorescence (TADF) are promising as emitters in organic light-emitting devices. Processes leading to and competing with TADF in 4,5-di(9H-carbazol-9-yl)-phthalonitrile are analyzed in detail. It is demonstrated that the key features Читать больше проAlexandra Ya. Freidzon and Alexander A. Bagaturyants, In-Depth Ab Initio Study of Thermally Activated Delayed Fluorescence in 4,5-Di(9H-carbazol-9-yl)-phthalonitrile, J. Phys. Chem. A 2020, 124, 39, 7927–7934[…]

Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment, Int J Quantum Chem. 2020;120:e26071. 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 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,[…]

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[…]

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[…]

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.[…]

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[…]

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.[…]