Multiscale Modelling of Polyfunctional Compounds International Laboratory

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[at]susu[dot]ru
	Deputy Head Ekaterina Bartashevich D.Sc., Associate Professor (Department of Theoretical and Applied Chemistry) E-mail: bartashevichev[at]susu[dot]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

1. 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
2. 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
3. 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
4. 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
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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
11. 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.
12. 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