Photochemistry Center

Photochemistry Center

Laboratory of Quantum Chemistry and Molecular Modeling

Physical Chemistry Photonics

Rykova, Elena A

0000-0003-1164-1260

Head of Laboratory

Rykova, Elena A

PhD in Chemistry

Publications

27

Citations

346

h-index

10

0000-0003-1164-1260

Authorization required.

Lab website

Multiscale modeling of the structure and properties of photoactive compounds

DFT calculations
Theory of Quantum Mechanics/Molecular Mechanics (KM/MM)
Molecular dynamics and quantum chemical calculations

Rykova, Elena A

Elena Rykova

Head of Laboratory

Nikita Dubinets

Researcher

Research directions

Molecular dynamic modeling

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Molecular dynamic modeling of photoactive layers, obtaining time trajectories

Quantum chemical calculations of photoactive compounds

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Quantum chemical calculations of the structure of spectral properties of photoactive molecules and complexes

Publications and patents

Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons

Journal of Molecular Modeling (Q3), 2017, Citations: 13

Hole hopping in dimers of N,N′ di(1-naphthyl)-N,N′-diphenyl-4,4′-diamine (α-NPD): a theoretical study

Physical Chemistry Chemical Physics (Q1), 2020, Citations: 4

MD/QC Simulation of the Structure and Spectroscopic Properties of α-NPD-BAlq Exciplexes at an α-NPD/BAlq Interface in OLEDs

ChemistrySelect (Q2), 2017, Citations: 4

Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment

International Journal of Quantum Chemistry (Q2), 2019, Citations: 2

Crystal structure prediction of host–guest supramolecular systems based on β-cyclodextrin dimers and trimers with luminescent probes

CrystEngComm (Q2), 2022, Citations: 1

Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics

Journal of Physical Chemistry A (Q2), 2022, Citations: 1

By date By citations

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Теоретическое моделирование структуры и свойств эксиплексов на границе раздела многослойных органических материалов и на модифицированной поверхности силикагеля в светоизлучающих, фотовольтаических и хемосенсорных устройствах

2019 — 2021

| Багатурьянц Александр Александрович

Разработка методов многомасштабного атомистического моделирования структуры и свойств сложных супрамолекулярных химических систем и функциональных органических материалов.

2014 — 2016

| Багатурьянц Александр Александрович

Lab address

Москва, ул. Новаторов, 7А, корп. 1

Authorization required.