Лаборатория Квантовой Химии и Молекулярного Моделирования

Laboratory of Quantum Chemistry & Molecular Modeling

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[…]

Y 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

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[…]

Igor 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

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[…]

M.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

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[…]