Address:
South Ural State University
Office 207, University Building №1А
76, Prospect Lenina
Tel.: + 7 361 267 95 64
Head
Artem Masunov
Ph.D.
University of Central Florida, USA
E-mail: masunova@susu.ru
Deputy Head
Ekaterina Bartashevich
D.Sc., Associate Professor
(Department of Theoretical and Applied Chemistry)
E-mail: bartashevichev@susu.ru
About
In collaboration with the University of Central Florida, researchers from South Ural State University develop and improve optically active compounds using multiscale modelling and molecules and crystals design.
Facilities
In order to answer complex questions in science, engineering and mathematics, the research team uses Tornado SUSU, a powerful university supercomputer.
Research
Design of organic nonlinear optical materials: crystal structure prediction and halogen bonding impact on hyperpolarizabilities
Force field parameters refitting for iodine halogen bonds
Publications
Esipova, T.V.; Rivera-Jacquez, H.J.; Weber, B.; Masunov, A.E.; Vinogradov,* S.A. Two-Photon Absorbing Phosphorescent Metalloporphyrins: Effects of π-Extension and Peripheral Substitution; DOI: 10.1021/jacs.6b09157
Shaydyuk, Ye.O.; Levchenko, S.M.; Kurhuzenkau, S.A.; Anderson, D.; Masunov, A.E.; Kachkovsky, O.D.; Slominsky, Yu.L.; Bricks, J.L.; Belfield, K.D.; Bondar,* M.V. Linear photophysics, two-photon absorption and femtosecond transient absorption spectroscopy of styryl dye bases; DOI: 10.1016/j.jlumin.2016.11.073
Masunov,* A.E.; Atlanov, A.A. Vasu S. S. Carbon Dioxide and Water Force Field Parameters Refitting and Critical Isotherms of Binary Mixtures; DOI: 10.1021/acs.energyfuels.6b01927
Yushina,* I.D.; Batalov, V.I.; Bartashevich, E.V.; Davydov, A.O.; Zelenovskiy, P.S.; Masunov A.E. Raman spectroscopy and theoretic study of hyperpolarisability effect in diiodobutenyl-bis-thioquinolinium triiodide at low temperature; DOI: 10.1002/jrs.5159
Masunov,* A.E.; Tannu, A.; Dyakov, A.A.; Matveeva, A.; Freidzon, A.; Odinokov, A.V.; Bagaturyants, A.A. First Principles Crystal Engineering of Nonlinear Optical Materials. Part 1: Prototypical Case of Urea; DOI: 10.1063/1.4986793
Masunov,* A.E.; Wait, E.; Atlanov, A.A.; Vasu, S.S. Quantum Chemical Study of Supercritical Carbon Dioxide Effects on Combustion Kinetics; DOI: 10.1021/acs.jpca.7b04897
Chisca, D., Croitor, L., Petuhov, O., Kulikova, O.V., Volodina, G.F., Coropceanu, E.B., Masunov, A.E., Fonari, M.S. Tuning structures and emissive properties in a series of Zn(II) and Cd(II) coordination polymers containing dicarboxylic acids and nicotinamide pillars; DOI: 10.1039/c7ce01988b
Panteleev, S.V., Masunov, A.E., Vasu, S.S. Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 2: Boxed MD Study of CO + OH → CO2+ H Reaction Kinetics; DOI: 10.1021/acs.jpca.7b09774
Panteleev, S.V., Masunov, A.E., Vasu, S.S. Molecular Dynamics Study of Combustion Reactions in Supercritical Environment. Part 3: Boxed MD Study of CH3+ HO2→ CH3O + OH Reaction Kinetics (2018) Journal of Physical Chemistry A, 122 (13), pp. 3337-3345. DOI: 10.1021/acs.jpca.7b12233
Rivera-Jacquez, H.J., Masunov, A.E. Theoretical study of chromophores for biological sensing: Understanding the mechanism of rhodol based multi-chromophoric systems DOI: 10.1016/j.saa.2018.02.047
A. Masunov, K. Torres, A. Dyakov, I. Yushina, E. Bartashevich. First principles crystal engineering of nonlinear optical materials. II. Effect of halogen bonds on structure and properties of triiodobenzenes.
Yushina I., Masunov A., Lopez D., Diakov A., Bartashevich E. Toward first principles design of organic nonlinear optical materials: crystal structure prediction and halogen bonding impact on hyperpolarizabilities of 2-iodo-3-hydroxypyridine. DOI: 10.1021/acs.cgd.8b00529
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