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Identification of anhydrous CaCl2 and KCaCl3 in natural inclusions by Raman spectroscopy of Raman spectra using ab initio densityfunctional theory (DFT) allowed us to calculate the spectra

Ab initio-based prediction and TEM study of silicide precipitation in titanium hexagonal Ti₅Si₃ structure. To ensure the completeness of the results we calculated ab initio elastic

О моделировании поверхностей потенциальной энергии для молекулярной спектроскопииab initio расчеты

Conformations and electronic structure of cyclic sulfites and quantum-chemical calculations, ab initio and in the CNDO/2 approximationAb initio quantum-chemical calculations transmit satisfactorily the conformational and electronic

Источники одиночных фотонов для квантовой криптографии: ab initio исследование одиночных NV−-центров в наноалмазе в рамках ab initio и полуэмпирических квантовохимических методов.

Комплексное исследование электронных состояний и спектров 3-нитроформазановab initio расчеты

Электронная структура и оптические свойства двумерных кристаллов SnS sulfide (SnS) were investigated by means of ab initio simulation. Low-temperature (α-SnS) and high

Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as-C2H2D2 isotopome performed in the framework of the normal-mode approach using our ab initio 12C2H4 (D2h) Born

Atlas of experimental and theoretical high-temperature methane cross sections from T = 295 to 1000 K in the near-infrared side, the spectra were simulated from the ab initio-based Reims-Tomsk TheoReTS line list for the same

Verification of H2O lines from the HITRAN database for remote sensing of the water vapour isotopic composition good. The HITRAN data was tested with independent calculation (ab initio et al.). For the evaluation we

Страница 15 из 2007