Charge Transport in Organic Semiconducting Crystals Exhibiting TADF: Insight from Quantum Chemical Calculations By Andrey Y. Sosorev, Dmitry I. Dominskiy and Nikita O. Dubinets Abstract: Luminophores featuring thermally activated delayed fluorescence (TADF) are the workhorses of the third- and fourth-generation OLEDs. While these compounds have usually been used as dopants embedded in the host, non-doped Читать больше проAndrey Y. Sosorev, Dmitry I. Dominskiy and Nikita O. Dubinets, Charge Transport in Organic Semiconducting Crystals Exhibiting TADF: Insight from Quantum Chemical Calculations, Crystals 2023, 13(55)[…]

Specific Features in the Triplet–Triplet Absorption Spectra of Multi-Chromophoric Molecules: a Computational Study By M. V. Alfimov, I. A. Anger, N. O. Dubinets, and A. A. Bagaturyants Singlet–singlet (S–S) and triplet–triplet (T–T) absorption spectra of multi-chromophoric molecules containing polyphenyl fragments are studied computationally by quantum chemical DFT/TDDFT methods. Patterns observed previously in experimental absorption spectra of Читать больше проM. V. Alfimov, I. A. Anger, N. O. Dubinets, and A. A. Bagaturyants, Specific Features in the Triplet–Triplet Absorption Spectra of Multi-Chromophoric Molecules: a Computational Study, High Energy Chemistry 2022, 56, 391–398[…]

Crystal structure prediction of host–guest supramolecular systems based on β-cyclodextrin dimers and trimers with luminescent probes By S. V. Titov, and V. G. Avakyan The method of molecular dynamics was used to model crystal structures based on dimers and trimers of β-cyclodextrin containing luminescent complexes: naphthalene stacking dimer, exhibiting excimer fluorescence, and phenanthrene–2 tert-butylbenzene heterotrimer, exhibiting Читать больше проS. V. Titov, and V. G. Avakyan, Crystal structure prediction of host–guest supramolecular systems based on β-cyclodextrin dimers and trimers with luminescent probes, CrystEngComm 2022, 24, 6654-6661[…]

Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics By A. Ya Freidzon, N. O. Dubinets, and A. A. Bagaturyants The photogeneration of charges in bulk heterojunction organic photovoltaics is of crucial importance in the mechanism of charge separation. This results in the formation of both locally excited and charge-transfer exciplex states. While the former states are Читать больше проA. Ya Freidzon, N. O. Dubinets, and A. A. Bagaturyants, Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics, J. Phys. Chem. A 2022, 126, 13, 2111–2118[…]

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[…]