сентября 2018

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