Материалов:
1 005 012

Репозиториев:
30

Авторов:
761 409

По вашему запросу найдено документов: 82478

Страница 1 из 8248

Ab-initio simulation of hydrogenated graphene properties
Murav'ev, V. V., Mishchenka, V. M.
Ab-initio simulation of hydrogenated graphene properties was performed. At present, graphene
Ab-initio simulation of hydrogenated graphene properties
Murav'ev, V. V., Mishchenka, V. N.
parameters and characteristics of the hydrogenated graphene by the ab-initio method.
Ab initio parameterization and testing of He and Ne effective potentials in silica
Sergey V. Kukhtetskiy, Elena V. Fomenko, Elena S. Rogovenko, Alexander G. Anshits
structure, also known as a double-six ring (D6R), was used for ab initio parameterization. Ab initio
Ab initio simulation of graphene interaction with SiO2 substrate for nanoelectronics application
Hvazdouski, D. C., Stempitsky, V. R., Гвоздовский, Д. Ч., Стемпицкий, В. Р.
First-principles calculations were carried out by the Vienna Ab initio Simulation Package (VASP
Thermodynamic properties of pyruvic acid and its methyl ester
Emel'yanenko V., Turovtsev V., Fedina Y.
methyl ester for the vaporization enthalpy calculation. With ab initio calculation it has been determined
Accurate ab initio dipole moment surfaces of ozone: First principle intensity predictions for rotationally resolved spectra in a large range of overtone and combination bands
Tyuterev, Vladimir G., Kochanov, Roman V., Tashkun, Sergey A.
Ab initio dipole moment surfaces (DMSs) of the ozone molecule are computed using the MRCI-SD method
Optical properties of the HoGa3(BO3)4 crystal: experiment and ab initio calculation
Krylova, S, Aleksandrovsky, A, Roginskii, E, Krylov, A, Gudim, I, Vtyurin, A
V. The optical properties of this crystal are calculated by the plane-wave pseudo-potential method based
Ab-initio investigation of GdLiF4 structure under pressure
Petrova A., Minisini B., Nedopekin O., Tayurskii D.
This work is devoted to the ab-initio studies of rare-earth double fluoride GdLiF4 under external
Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials
Sangiovanni, D. G., Steneteg, P., Hultman, Lars, Abrikosov, Igor A., Alling, B.
We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded
Ab initio study of the O3–N2 complex: Potential energy surface and rovibrational states
Kalugina, Yulia N., Egorov, Oleg V., van der Avoird, Ad
as the most typical candidate when modeling energy-transfer dynamics. We report a new ab initio potential

Страница 1 из 8248

Фасеты

Новости проекта

Новости

Партнеры

КФУ
ТГУ
Elpub
СФУ
Webpublishers

Индексация

BASE
WorldCat
OpenAIRE
EDS
core