Multiscale simulation of spectroscopic properties of B3PYMPM–CBP exciplexes in OLEDs By N. O. Dubinets, A. Ya. Freidzon Using polarizable continuum model, QM/MM and effective fragment potential (EFP) approaches, exciplex luminescence at the interface of two organic semiconductors, electron transporter B3PYMPM and hole transporter CBP, was simulated taking into account their environment. The effects of multiple Читать больше проN. O. Dubinets, A. Ya. Freidzon, Multiscale simulation of spectroscopic properties of B3PYMPM–CBP exciplexes in OLEDs, Mendeleev Communications, 2025, 35, (3), 320-323[…]

Specific features of structures and fluorescence spectra of new methoxylated bis(pentafluorophenyl)boron β-diketonates: a quantum chemical study By A. A. Safonov, E. A. Rykova, D. S. Ionov The structures and fluorescence spectra of the newly synthesized luminescent probe, bis(pentafluorophenyl)boron β-diketonate, and its three methoxylated derivatives were calculated at the DFT and TDDFT levels of theory with Читать больше проA. A. Safonov, E. A. Rykova, D. S. Ionov, Specific features of structures and fluorescence spectra of new methoxylated bis(pentafluorophenyl)boron β-diketonates: a quantum chemical study, Mendeleev Communications, 2025, 35, (3), 317–319[…]

Fluorescence Properties of Novel Multiresonant Indolocarbazole Derivatives for Deep-Blue OLEDs from Multiscale Computer Modelling By Nikita O. Dubinets and Andrey Yu. Sosorev Multiresonant fluorophores are a novel class of organic luminophores with a narrow emission spectrum. They can yield organic light-emitting devices, e.g., OLEDs, with high colour purity. In this study, we applied DFT and Читать больше проNikita O. Dubinets and Andrey Yu. Sosorev, Fluorescence Properties of Novel Multiresonant Indolocarbazole Derivatives for Deep-Blue OLEDs from Multiscale Computer Modelling, Molecules, 2025, 30(2), 255[…]

Three Isomeric Dioctyl Derivatives of 2,7-Dithienyl[1]benzo-thieno[3,2-b][1]benzothiophene: Synthesis, Optical, Thermal, and Semiconductor Properties By Lev L. Levkov, Nikolay M. Surin, Oleg V. Borshchev, Yaroslava O. Titova, Nikita O. Dubinets, Evgeniya A. Svidchenko, Polina A. Shaposhnik, Askold A. Trul, Akmal Z. Umarov, Denis V. Anokhin, Martin Rosenthal, Dimitri A. Ivanov, Victor V. Ivanov and Sergey A. Ponomarenko Читать больше проLev L. Levkov, Nikolay M. Surin, Oleg V. Borshchev, Yaroslava O. Titova, Nikita O. Dubinets, Evgeniya A. Svidchenko, Polina A. Shaposhnik, Askold A. Trul, Akmal Z. Umarov, Denis V. Anokhin, Martin Rosenthal, Dimitri A. Ivanov, Victor V. Ivanov and Sergey A. Ponomarenko, Three Isomeric Dioctyl Derivatives of 2,7-Dithienyl[1]benzo-thieno[3,2-b][1]benzothiophene: Synthesis, Optical, Thermal, and Semiconductor Properties, Materials, 2025, 18(4), 743[…]

Conformations and Optical Transitions of the BODIPY Dye Dimer with a Siloxane Spacer By N. O. Dubinets, D. S. Ionov, Yu. N. Kononevich and A. A. Pakhomov In this communication, the results of theoretical investigations of a 1,3,5,7-tetramethyl-BODIPY derivative (TMB) and a dimeric molecule composed of two TMB fluorophores linked by a flexible siloxane spacer Читать больше проN. O. Dubinets, D. S. Ionov, Yu. N. Kononevich and A. A. Pakhomov, Conformations and Optical Transitions of the BODIPY Dye Dimer with a Siloxane Spacer, INEOS OPEN, 2024, 7 (6), 181–184[…]

A simple method for calibration of hybrid exchange–correlation functionals for precise calculations of fluorescence wavelengths of dibenzoylmethanatoboron difluoride exciplexes with benzene, alkylbenzenes and pyridine By Alexander A. Samolyga, Andrey A. Safonov, Elena A. Rykova A simple approach to precise calculation of fluorescence wavelengths of charge-transfer exciplexes formed by dibenzoylmethanatoboron difluoride (DBMBF2) with benzene, alkylbenzenes and Читать больше проAlexander A. Samolyga, Andrey A. Safonov, Elena A. Rykova, A simple method for calibration of hybrid exchange–correlation functionals for precise calculations of fluorescence wavelengths of dibenzoylmethanatoboron difluoride exciplexes with benzene, alkylbenzenes and pyridine, Mendeleev Communications, 2024, 34, (1), 131-133[…]

Evaluation of charge mobility in the hosts of emitting layers of anthracene-based organic light-emitting diodes using multiscale modeling By A.Yu. Sosorev, N.O. Dubinets, S.A. Stakharny, A.V. Nuriev, A.A. Morozov Organic light emitting diodes (OLEDs) are actively used in contemporary displays, microdisplays and other devices for information visualization. The probability of variation of organic semiconductors molecular Читать больше проA.Yu. Sosorev, N.O. Dubinets, S.A. Stakharny, A.V. Nuriev, A.A. Morozov, Evaluation of charge mobility in the hosts of emitting layers of anthracene-based organic light-emitting diodes using multiscale modeling, Journal of Radio Electronics, 2024, 12[…]

Reliability of DFT and multiscale modelling for prediction of emission properties of blue TADF luminophores N.O. Dubinets, D.I. Dominskiy, N.V. Tukachev, A. Yu. Sosorev Donor-acceptor molecules exhibiting TADF are in the heart of third-generation OLEDs. In this study, we apply (TD)DFT and multiscale modelling to assess the reliability of these approaches for prediction of the Читать больше проN.O. Dubinets, D.I. Dominskiy, N.V. Tukachev, A. Yu. Sosorev, Reliability of DFT and multiscale modelling for prediction of emission properties of blue TADF luminophores, Optical Materials, 2024, 157, (2), 116244[…]

Computational Approach to the Study of Acidochromic Properties of Donor-π-Acceptor Systems Based on Dimethylamino-Substituted Dyes With Intramolecular Charge Transfer By Evgeny Mediantsev, Nikita Dubinets, Natalia Lobova This work is devoted to the study of the influence of protonation on the photophysical properties of dimethylamino-substituted styryl dyes. The formation of a bond on the unshared nitrogen Читать больше проEvgeny Mediantsev, Nikita Dubinets, Natalia Lobova, Computational Approach to the Study of Acidochromic Properties of Donor-π-Acceptor Systems Based on Dimethylamino-Substituted Dyes With Intramolecular Charge Transfer, Int. J. of Quantum Chemistry, 2024, 124, (19), e27488[…]

Assessment of Dynamic Disorder in DNA Oligonucleotides Using Low-Frequency Raman Spectroscopy By A. Yu. Sosorev, O. D. Paraschuk, A. A. Trubitsyn, N. O. Dubinets, I. V. Chicherin & D. Yu. Paraschuk The degree of DNA compaction in various regions of the cell nucleus determines whether the corresponding genes should be expressed and other crucial cellular Читать больше проA. Yu. Sosorev, O. D. Paraschuk, A. A. Trubitsyn, N. O. Dubinets, I. V. Chicherin & D. Yu. Paraschuk, Assessment of Dynamic Disorder in DNA Oligonucleotides Using Low-Frequency Raman Spectroscopy, Moscow University Physics Bulletin, 2024, 79, 248–258[…]