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The superposition approximation: A critical review
Grouba V.D., Zorin A.V., Sevastianov L.A.
the origin of mistakes when using this approximation for calculating structural and thermodynamic properties
Vibrational analysis of [4-[(E)-phenylazo] phenyl]ethanol based on the comparison between the experimental and DFT calculated raman spectra
Minisini B., Messager G., Piyanzina I., Delorme N., Bardeau J.
functional theory (DFT) approach through a comparison study with the experimental Raman spectrum obtained
Синтез, расчет структуры и ИК‑спектров методом DFT ряда соединений магния(II) с аминокислотами
Беспалов, Д. В., Голованова, О. А., Bespalov, Dmitrii V., Golovanova, Olga A.
complexes were simulated by the method density- functional theory (DFT, v B 3LYP) in the 6–31G and 3–21G
Quantum Chemical Modeling of Three-Component System Cisplatin–Fullerenol–Quinine: HF-3c Quantum Chemical Modeling
Dikusar, E. A., Pushkarchuk, A. L., Bezyazychnaya, T. V., Akishina, E. A., Soldatov, A. G., Kuten, S. A., Ermak, D. V., Pivovarchik, T. S., Migas, D. B., Styopin, S. G., Nizovtsev, A. P., Kilin, S. Ya., Kulchitsky, V. A., Mukusheva, G. K., Aliyeva, M. R., Potkin, V. I., Babichev, L. F.
of theory, and accounting for intermolecular interactions within the ORCA 5.03 software package
The nature of the interaction of dimethylselenide with IIIA group element compounds
Madzhidov T., Chmutova G.
Theory of Atoms in Molecules. Density Functional Theory with "old" Sapporo triple-ζ basis sets was used
Теория принятия решений в инфокоммуникациях
Потапова, С. А., Нехлебова, О. Ю., Potapova, S. A., Niakhlebava, V. Y.
function, probability density, mathematical expectation, and variance.
High-temperature electron hole liquid in diamond wires
Vasilchenko, Alexander A., Lipatov, Evgeniy I.
The density functional theory is used to study the properties of the electron hole liquid (EHL
АНАЛЬГЕТИЧЕСКАЯ АКТИВНОСТЬ СЕРИИ АЗОТСОДЕРЖАЩИХ ГЕТЕРОЦИКЛИЧЕСКИХ СОЕДИНЕНИЙ: ЭКСПЕРИМЕНТ И СРАВНЕНИЕ ПОЛУЧЕННЫХ ДАННЫХ С РЕЗУЛЬТАТАМИ КВАНТОВО-ХИМИЧЕСКИХ РАСЧЕТОВ AB INITIO МЕТОДОМ DFT
Дикусар Е.А., Акишина Е.А., Колесник И.А., Маргун Е.Н., Стёпин С.Г., Мукушева Г.К., Жасымбекова А.Р., Тойгамбекова Н.Н., Нурмаганбетова М.С., Сейдахметова Р.Б., Федосеева М.А., Симакова Д.Н., Поткин В.И.
calculations ab initio by DFT(density functional theory) method. As a result of the study, it was found that 6
Mechanism of the Reactions of (2,2-Dimethyl-1-((Trimethylsilyl)Oxy)Propylidene)-(Trimethylsilyl)Phosphine with Nucleophilic and Electrophilic Reagents
Vereshchagina Y., Alimova A., Chachkov D., Ishmaeva E.
by the density functional theory method. According to the quantum chemical calculations this interaction occurs
Conformational analysis of 2-substituted nitroethenes
Vereshchagina Y., Chachkov D., Ishmaeva E., Berestovitskaya V.
was carried out by the method of dipole moments and density functional theory calculations. It was established

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