Лаборатория Квантовой Химии и Молекулярного Моделирования

Laboratory of Quantum Chemistry & Molecular Modeling

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[…]

Alexey 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

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[…]

N.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.

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.[…]