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Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentialsWe use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded

Dehydrogenation and rehydrogenation of ammonia borane under shock loading: Ab initio molecular dynamics simulationsDehydrogenation and rehydrogenation of ammonia borane under shock loading: Ab initio molecular

Ab-initio investigation of GdLiF4 structure under pressureThis work is devoted to the ab-initio studies of rare-earth double fluoride GdLiF4 under external

Ab initio simulation of effects of structural singularities in aerogel absorption potential aerogel strand by means of ab initio methods was performed. Cell with alpha quartz structure was used

Ab initio simulation of helium inside carbon nanotubes with periodical boundary conditions of carbon nanotube were studied via ab initio quantum simulations. Effects

Electronic properties of graphene-based heterostructuresab initio simulation

Низкоразмерный магнетизм в соединениях с различной размерностью магнитного взаимодействияab initio simulation

Ab initio calculation of characteristics of a HCP-Ti-C system in a-titaniumAb initio calculation of characteristics of a HCP-Ti-C system in a-titanium

Electronic properties of phosphorene with vacancies: ab initio studyElectronic properties of phosphorene with vacancies: ab initio study

Ab initio studies of silver precursor for FEBID: Ag(PMe3)2 AND Ag(PMe3)3 derivativesAb initio studies of silver precursor for FEBID: Ag(PMe3)2 AND Ag(PMe3)3 derivatives

Страница 2 из 2007