Search Results - "Sulimov, VB"

High-performance atomistic modeling of optical thin films deposited by energetic processes by Grigoriev, FV, Sulimov, AV, Kochikov, Igor, Kondakova, OA, Sulimov, VB, Tikhonravov, AV

“…In this paper we present a computationally effective approach to classical molecular dynamic simulation of thin film growth with orientation on cluster…”
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Surface Generalized Born Method:  A Simple, Fast, and Precise Implicit Solvent Model beyond the Coulomb Approximation by Romanov, Alexey N, Jabin, Sergey N, Martynov, Yaroslav B, Sulimov, Alexey V, Grigoriev, Fedor V, Sulimov, Vladimir B

“…We present the surface generalized born (S-GB) method, based on expansion of energy in a surface integral series. The method can be parametrized for…”
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Ab Initio Calculation of Torsion and Inversion Barriers of the Amino Group in Aminopyrimidines by Golovacheva, Anna Yu, Romanov, Alexey N., Sulimov, Vladimir B.

“…Calculations of the barriers to internal rotation and inversion of the amino group in substituted pyrimidines have been performed. Torsion and inversion…”
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Computation of hydration free energies of organic solutes with an implicit water model by Basilevsky, Mikhail V., Leontyev, Igor V., Luschekina, Sofia V., Kondakova, Olga A., Sulimov, Vladimir B.

“…A new approach for computing hydration free energies ΔGsolv of organic solutes is formulated and parameterized. The method combines a conventional PCM…”
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Modelling of point defects in monoclinic zirconia by Foster, A.S., Sulimov, V.B., Lopez Gejo, F., Shluger, A.L., Nieminen, R.M.

“…We present the results of plane wave density functional theory calculations of oxygen vacancies and interstitial oxygen atoms in monoclinic zirconia. After…”
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The Binomial Cell Model of Hydrophobic Solvation by Alexandrovsky, V. V, Basilevsky, M. V, Leontyev, I. V, Mazo, M. A, Sulimov, V. B

“…On the basis of the cell model of dense fluids, we derive the binomial distribution law for a number of solvent particles occupying a given void of excluded…”
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Excluded Volume Effect for Large and Small Solutes in Water by Basilevsky, M. V, Grigoriev, F. V, Leontyev, I. V, Sulimov, V. B

“…The cavitation effect, i.e., the process of the creation of a void of excluded volume in bulk solvent (a cavity), is considered. The cavitation free energy is…”
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Cluster modeling of the neutral oxygen vacancy in pure silicon dioxide by Sulimov, V.B., Sokolov, V.O.

“…The main results of the computer simulation of the oxygen vacancy in pure silicon dioxide are presented. The semi-empirical method, MNDO from the MOPAC…”
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Threefold coordinated oxygen atom in silica glass by Sokolov, V.O., Sulimov, V.B.

“…The threefold coordinated oxygen atom in solid silicon dioxide is studied in a cluster model using the MNDO method. Atomic configuration, electronic structure,…”
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UV irradiation-induced structural transformation in phosphosilicate glass by Dianov, E.M., Koltashev, V.V., Plotnichenko, V.G., Sokolov, V.O., Sulimov, V.B.

“…Raman spectra of optical fibers with core of P 2O 5–SiO 2 glass with P 2O 5 concentrations about 4, 9 and 12 mol%, manufactured using modified chemical vapor…”
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Calculation of soft atomic potentials caused by three-center bonds in silica glass by Dianov, E.M., Sokolov, V.O., Sulimov, V.B.

“…Properties of the SiOSi linkage stretched from 0.30 to 0.46 nm in vitreous silicon dioxide are studied with MNDO and PM3 quantum-chemical methods in an…”
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Calculation of soft atomic potentials formed by three-center bonds in germanosilicate glass by Dianov, E.M., Sokolov, V.O., Sulimov, V.B.

“…Properties of the neutral, singly and doubly negatively charged GeOGe linkages and of the neutral GeOGe linkage stretched from 0.34 to 0.46 nm in…”
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