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4th Edition of

Chemistry World Conference

June 17-19, 2024 | Paris, France

Chemistry 2024

Alexander Bagaturyants

Speaker at Chemistry World Conference 2024 - Alexander Bagaturyants
Russian Academy of Science, Russian Federation
Title : Theoretical modeling in organic nanophotonic


Multiscale atomistic simulation methods are applied to studying excited molecules in organic materials and their interaction with neighboring molecules. The formation of exciplexes at the interface between layers of organic molecules in multilayer structures, typical for organic light-emitting diodes (OLEDs) and for photovoltaics, makes an important contribution to the emission spectra. Adequate models of a complex system containing excited components and suitable methods for the description of charge and/or excitation transfer are considered. The following steps are briefly discussed:

(1) The construction and use of the library of parameters of the EFP (effective fragment potentials) for the simulation of environment of luminescent dopants and transport molecules in the layers.
(2) The creation of a program complex for the construction of the polarized environment using the library of parameters in the EFP approximation.
(3) The investigation of the effect of the polarized environment on the positions of triplet and singlet levels of luminescent dopants.
(4) A molecular dynamics study of the formation of exciplexes at the interface between two organic semiconducting layers and calculations of their properties by quantum chemical methods.
(5) The development of force fields for molecular dynamics simulation of metal-organic complexes.
(6) The use of multiconfigurational quantum-chemical methods for the calculations of radiative and intersystem crossing constants.
(7) A study of spin-mixed states of phosphorescent iridium(III) complexes.
(8) The mechanism of charge separation in bulk heterojunction organic photovoltaics.
(9) Application of theoretical methods to molecular organic light-emitting and photovoltaic devices.  

Keywords: Effective fragment potentials; Luminescent dopants; Interface.


Alexander Bagaturyants is full professor at National Research Nuclear University "MEPhI" and chief researcher at Photochemistry Center of the Russian Academy of Sciences. He was graduated from D.I. Mendeleev Institute of Chemical Technology, Moscow, Russia in 1962, obtained his PhD degree, Dr. Sci. degree, and the academic title of Professor in 1968, 1987, and 1992, respectively, all in physical chemistry. His main research interests are in the field of atomistic multiscale simulations of organic functional materials and in the application of theoretical methods in organic nanophotonics. He is the author of 105 articles in SCI(E) journals.