Synthesis, Structure, Spectral Properties, and Electrochemistry of Bis(crown ether) Containing 1,3-Distyrylbenzenes By V. N. Nuriev, O. V. Fedorov, A. A. Moiseeva, A. Ya. Freidzon, N. A. Kurchavov, A. I. Vedernikov, A. V. Medved’ko, E. S. Pod’yacheva, S. Z. Vatsadze, S. P. Gromov   The reaction of tetraethyl [1,3-phenylenedi(methylene)]bis(phosphonate) with formyl derivatives of benzocrown-ethers or formyl derivatives Читать больше проV. N. Nuriev, O. V. Fedorov, A. A. Moiseeva, A. Ya. Freidzon, N. A. Kurchavov, A. I. Vedernikov, A. V. Medved’ko, E. S. Pod’yacheva, S. Z. Vatsadze, S. P. Gromov, Synthesis, Structure, Spectral Properties, and Electrochemistry of Bis(crown ether) Containing 1,3-Distyrylbenzenes”, Russ. J. Org. Chem. 2017, 53, 1726–1737.[…]

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.[…]

Predicting the Operational Stability of Phosphorescent OLED Host Molecules from First Principles: A Case Study By Alexandra Ya. Freidzon, Andrey A. Safonov, Alexander A. Bagaturyants, Dmitry N. Krasikov, Boris V. Potapkin, Alexey A. Osipov, Alexander V. Yakubovich, and Ohyun Kwon.   Low operational stability is the main limiting factor for commercialization of the blue phosphorescent Читать больше проAlexandra Ya. Freidzon, Andrey A. Safonov, Alexander A. Bagaturyants, Dmitry N. Krasikov, Boris V. Potapkin, Alexey A. Osipov, Alexander V. Yakubovich, and Ohyun Kwon, Predicting the Operational Stability of Phosphorescent OLED Host Molecules from First Principles: A Case Study, J. Phys. Chem. C, 2017, 121, 40, 22422-22433[…]

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[…]

Synthesis and photophysical properties of halogenated derivatives of (dibenzoylmethanato)boron difluoride By Yuriy N.Kononevich, Nikolay M.Surin, Viacheslav A.Sazhnikov, Evgeniya A.Svidchenko, Vladimir M.Aristarkhov, Andrei A.Safonov, Alexander A.Bagaturyants, Mikhail V.Alfimov, Aziz M.Muzafarov.   A series of (dibenzoylmethanato)boron difluoride (BF2DBM) derivatives with a halogen atom in one of the phenyl rings at the para-position were synthesized and used to elucidate the Читать больше проY Kononevich, N Surin, V Sazhnikov , E Svidchenko, V Aristarkhov ,A Safonov, A Bagaturyants, M Alfimov, A Muzafarov, Synthesis and photophysical properties of halogenated derivatives of (dibenzoylmethanato)boron difluoride. Kononevich, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 175, pp. 177-184[…]

MD/QC Simulation of the Structure and Spectroscopic Properties of α‐NPD–BAlq Exciplexes at an α‐NPD/BAlq Interface in OLEDs By Igor Anger, Elena Rykova, Alexander Bagaturyants.   The structure and spectroscopic properties of exciplexes formed at an interface between a hole‐transporting layer of N,N′‐di(naphthalen‐2‐yl)‐N,N′‐diphenyl‐benzidine (α‐NPD) and an electron transporting layer of bis(2‐methyl‐8‐quinolinato)(4‐phenylphenolato)‐aluminum (BAlq) in an OLED are Читать больше проIgor Anger, Elena Rykova, Alexander Bagaturyants, MD/QC Simulation of the Structure and Spectroscopic Properties of α‐NPD–BAlq Exciplexes at an α‐NPD/BAlq Interface in OLEDs, ChemistrySelect, 2017, 2, 9495 – 9500[…]

Coherent electronic and nuclear dynamics in a rhodamine heterodimer–DNA supramolecular complex by M. Cipolloni, B. Fresch, I. Occhiuto, P. Rukin, K. G. Komarova, A. Cecconello, I. Willner, R. D. Levine, F. Remacle and E. Collini.   Elucidating the role of quantum coherences in energy migration within biological and artificial multichromophoric antenna systems is the subject Читать больше проM.Cipolloni, B.Fresch, I.Occhiuto, P.Rukin, K.G.Komarova, A.Cecconello, I.Willner, R.D.Levine, F.Remacle and E.Collini, Coherent electronic and nuclear dynamics in a rhodamine heterodimer–DNA supramolecular complex, Phys. Chem. Chem. Phys., 2017,19, 23043-23051[…]

pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments by Alexey V. Odinokov, Nikita O. Dubinets, Alexander A. Bagaturyants.   We present an open source tool able to describe intermolecular electrostatic interactions within the framework of the effective fragment potential (EFP) method. Complex molecular structure is subdivided into compact rigid fragments and Читать больше проAlexey V. Odinokov, Nikita O. Dubinets and Alexander A. Bagaturyants, pyEFP: Automatic Decomposition of the Complex Molecular Systems into Rigid Polarizable Fragments, Journal of Computational Chemistry 2018, 39(13), 807-814[…]

Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments by Nikita Dubinets and Lyudmila V. Slipchenko.   Accuracy of the effective fragment potential (EFP) method was explored for describing intermolecular interaction energies in three dimers with strong H-bonded interactions, formic acid, formamide, and formamidine dimers, which are a part of HBC6 database of Читать больше проN.O.Dubinets, L.V.Slipchenko, Effective Fragment Potential method for H-bonding: how to obtain parameters for non-rigid fragments, J. Phys. Chem. A 2017, 121, 5301−5312.[…]