Molecular Dynamics Modeling of SiO2 Melts and Glass Formation Processes von Mysovsky, A. S., Paklin, A. S.

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New Formulation of Hybrid QM/MM Method for Studying Crystalline and Amorphous Solids von Mysovsky, A. S., Bogdanov, A. I.

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Theoretical study of small calcium fluoride nanoparticles von Yurev, M Yu, Mysovsky, A S

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Theoretical study of the spatial structure and electronic and optical properties of carbon toroidal nanostructures von Yurev, M. Yu, Mysovsky, A. S.

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Study of hole and exciton autolocalization in a calcium fluoride crystal by means of molecular dynamics from first principles von Chuklina, N. G., Mysovsky, A. S.

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Theoretical study of divalent samarium defects in lanthanum fluoride crystals von Popov, N. V., Mysovsky, A. S., Chuklina, N. G., Radzhabov, E. A.

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First-principles study of electronic structure of Ce3+ centres in alkaline-earth fluorides including spin-orbit and scalar relativistic effects von Popov, N V, Radzhabov, E A, Mysovsky, A S

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Diffusion of a Self-Trapped Hole in a Barium Fluoride Crystal von Chuklina, N. G., Mysovsky, A. S.

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Ab initio study of the distribution of point defects at grain boundaries in crystalline silicon von Lazebnykh, V. Yu, Mysovsky, A. S.

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Theoretical study of the structure of lead zirconate–titanate PbZr^sub 0.6^Ti^sub 0.4^O3 von Bogdanov, A I, Mysovsky, A S, Kimmel, A V

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Theoretical study of the structure of lead zirconate–titanate PbZr0.6Ti0.4O3 von Bogdanov, A. I., Mysovsky, A. S., Kimmel, A. V.

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Theoretical modeling of the structure of tilt grain boundaries in crystalline silicon von Lazebnych, V. Yu, Mysovsky, A. S.

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Optical properties and transformation mechanism of oxygen centres and their aggregates in CaF2 crystals von Mysovsky, A.S., Radzhabov, E.A., Reichling, M., Shluger, A.L., Sushko, P.V.

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First-principles study of electronic structure of Ce super(3+) centres in alkaline-earth fluorides including spin-orbit and scalar relativistic effects von Popov, N V, Radzhabov, E A, Mysovsky, A S

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Cross luminescence of BaF2 crystal: Ab initio calculation von Myasnikova, A. S., Mysovsky, A. S., Radzhabov, E. A.

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First-principles study of electronic structure of Ce 3+ centres in alkaline-earth fluorides including spin-orbit and scalar relativistic effects von Popov, N V, Radzhabov, E A, Mysovsky, A S

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Structure and properties of defects in amorphous silica: new insights from embedded cluster calculations von Sushko, Peter V, Mukhopadhyay, Sanghamitra, Mysovsky, Andrey S, Sulimov, Vladimir B, Taga, Adrian, Shluger, Alexander L

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Impurity Luminescence in : ^ and : ^ Crystals von Myasnikova, A.S., Radzhabov, E.A., Mysovsky, A.S., Shagun, V.A.

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Seamless MultilayerA Novel Total Energy Partition Scheme for Embedded and Hybrid Calculations von Mysovsky, Andrey S., Bogdanov, Alexander I.

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Theoretical study of self-trapped hole diffusion in CaF2, SrF2, BaF2 crystals von Chuklina, N., Mysovsky, A.

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