Modelling of ZrO2 deposition from ZrCl4 and H2O on the Si(1 0 0) surface: initial reactions and surface structures von Brodskii, V.V., Rykova, E.A., Bagatur'yants, A.A., Korkin, A.A.

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First-principle investigation of the hydroxylation of zirconia and hafnia surfaces von Iskandarova, I.M, Knizhnik, A.A, Rykova, E.A, Bagatur’yants, A.A, Potapkin, B.V, Korkin, A.A

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First-principles investigation of the electronic properties of niobium and molybdenum mononitride surfaces von Iskandarova, I.M., Knizhnik, A.A., Potapkin, B.V., Safonov, A.A., Bagatur’yants, A.A., Fonseca, L.R.C.

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Modeling the surface of polystyrene and the adsorption of dye molecules on this surface von Tikhomirov, V. A., Odinokov, A. V., Bagatur’yants, A. A., Alfimov, M. V.

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Ab initio calculations of an M center on the AgBr(100) surface. Formation, electronic structure and spectrum of a primary Ag 2 cluster von Shelimov, K.B., Safonov, A.A., Bagatur'yants, A.A.

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Ab initio calculations of an M center on the AgBr(100) surface. Formation, electronic structure and spectrum of a primary Ag2 cluster von SHELIMOV, K. B, SAFONOV, A. A, BAGATUR'YANTS, A. A

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Theoretical investigations on the high light yield of the LuI 3:Ce scintillator von Vasil’ev, A.N., Iskandarova, I.M., Scherbinin, A.V., Markov, I.A., Bagatur’yants, A.A., Potapkin, B.V., Srivastava, A.M., Vartuli, J.S., Duclos, S.J.

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An integrated kinetic Monte Carlo molecular dynamics approach for film growth modeling and simulation: ZrO2 deposition on Si[formula omitted] surface von Knizhnik, A.A., Bagaturyants, A.A., Belov, I.V., Potapkin, B.V., Korkin, A.A.

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Atom-atom potential calculations on Langmuir-Blodgett films: Structure of stearate films von Alfimov, M.V., Bagaturyants, A.A., Burshtein, K.Ya

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Atomistic modeling of chemical vapor deposition: silicon nitride CVD from dichlorosilane and ammonia von Bagatur’yants, A.A, Novoselov, K.P, Safonov, A.A, Savchenko, L.L, Cole, J.V, Korkin, A.A

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Structure and vibrational frequencies of di- and monomethyl aluminum, zinc, and boron derivatives on a chemically modified SiO2 surface von Bagatur’yants, A.A, Ignatov, S.K, Razuvaev, A.G, Gropen, O

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DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag0, Hg+, Hg0, AgNO3, and HgX2 (X=Cl, Br, and I) von Bagatur'yants, A.A., Freidzon, A.Ya, Alfimov, M.V., Baerends, E.J., Howard, J.A.K., Kuz'mina, L.G.

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DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag +, Hg 2+, Ag 0, Hg +, Hg 0, AgNO 3, and HgX 2 (X=Cl, Br, and I) von Bagatur'yants, A.A., Freidzon, A.Ya, Alfimov, M.V., Baerends, E.J., Howard, J.A.K., Kuz'mina, L.G.

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Theoretical study of complexation of alkali metal ions in the cavity of arylazacrown ethers von Freidzon, A.Ya, Vladimirova, K.G., Bagatur’yants, A.A., Gromov, S.P., Alfimov, M.V.

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Quantum-chemical simulation of active centres of anionic polymerization of ethylene oxide von Berlin, P.A., Lebedev, V.L., Bagaturyants, A.A., Kazanskii, K.S.

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Simulation Platform for Multiscale and Multiphysics Modeling of OLEDs von Bogdanova, M., Belousov, S., Valuev, I., Zakirov, A., Okun, M., Shirabaykin, D., Chorkov, V., Tokar, P., Knizhnik, A., Potapkin, B., Bagaturyants, A., Komarova, K., Strikhanov, M.N., Tishchenko, A.A., Nikitenko, V.R., Sukharev, V.M., Sannikova, N.A., Morozov, I.V.

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