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Showing results 1 to 9 of 9
Issue DateTitleAuthor(s)
2020Ab initio calculations of pure and Co+2-doped MgF2 crystalsUsseinov, A. B.; Gryaznov, D.; Popov, A. I.; Kotomin, E. A.; Seitov, D.; Abuova, F.; Nekrasov, K. A.; Akilbekov, A. T.
2021Ab initio computational study of the electronic and magnetic properties of the HoNiZ compounds accounting for electronic correlationsLukoyanov, A. V.; Gramateeva, L. N.
2022Ab initio guided minimal model for the "kitaev" material BaCo2 (AsO4)2: Importance of direct hopping, third-neighbor exchange, and quantum fluctuationsMaksimov, P. A.; Ushakov, A. V.; Pchelkina, Z. V.; Li, Y.; Winter, S. M.; Streltsov, S. V.
2013Ab initio исследования кристаллической структуры и колебательных свойств германатов с кольцевым анионом [Ge4O12]8–Петров, В. П.; Petrov, V. P.
2011Crystal Field Splitting in Correlated Systems with Negative Charge-transfer GapUshakov, A. V.; Streltsov, S. V.; Khomskii, D. I.
2011Crystal field splitting in correlated systems with negative charge-transfer gapUshakov, A. V.; Streltsov, S. V.; Khomskii, D. I.
2022Deep Machine Learning Potentials for Multicomponent Metallic Melts: Development, Predictability and Compositional TransferabilityRyltsev, R. E.; Chtchelkatchev, N. M.
2010Electronic Structure of an Oxygen Vacancy in Al2O3 from the Results of Ab Initio Quantum-Chemical Calculations and Photoluminescence ExperimentsPustovarov, V. A.; Aliev, V. S.; Perevalov, T. V.; Gritsenko, V. A.; Eliseev, A. P.
2022Structure and Dynamics of a Lattice of Tetragonal Germanates R2Ge2O7 (R = Tb–Lu, Y): Ab Initio CalculationRyumshin, V. S.; Chernyshev, V. A.