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Intermolecular Interactions of Polydimethylsiloxane Oligomers with Hydroxylated and Silylated Fumed Silica: Quantum Chemical Modeling
Nikitina E., Khavryutchenko V., Sheka E., Barthel H., Weis J.
of modified semiempirical AM 1 and PM3 methods has been performed for a series of superclusters simulating
Intermolecular interactions of polydimethylsiloxane oligomers with hydroxylated and silylated fumed silica. Quantum-chemical modelling
Nikitina E., Khavryutchenko V., Sheka E., Barthel H., Weis J.
of modified semiempirical AM1 and PM3 methods has been performed for a series of superclusters simulating
Intermolecular interactions of polydimethylsiloxane oligomers with hydroxylated and silylated fumed silica
Nikitina E., Khavryutchenko V., Sheka E., Barthel H., Weis J.
of modified semiempirical AM I and PM3 methods has been performed for a series of superclusters simulating
Carnosine conformers
Klyuev, S. A.
A semiempirical quantum chemical method PM3 was used to calculate the geometry and energy
NANOPACK: Parallel codes for semiempirical quantum chemical calculations of large systems in the sp- and spd-basis
Berzigiyarov P.K., Zayets V.A., Ginzburg I.Ya., Razumov V.F., Sheka E.F.
A parallel implementation of the conventionally used NDDO (MNDO, AM1, PM3, CLUSTER-Z1) and modified
Quantum-chemical Study of the Structure and Reactivity of Pyrazol-5-ones and Their Thio and Seleno Analogs. III. Semiempirical Calculations of the Structure and Acid-Base Properties of 1-Methyl-4H-pyrazol-5-one, -thione, and -selenone
Chmutova G., Kurbangalieva A., Kuznetsova L., Movchan A.
were studied by the semiempirical quantum-chemical methods MNDO, AM1, and PM3. The CH form prevails
Quantum-chemical Study of the Structure and Reactivity of Pyrazol-5-ones and Their Thio and Seleno Analogs. III. Semiempirical Calculations of the Structure and Acid-Base Properties of 1-Methyl-4H-pyrazol-5-one, -thione, and -selenone
Chmutova G., Kurbangalieva A., Kuznetsova L., Movchan A.
were studied by the semiempirical quantum-chemical methods MNDO, AM1, and PM3. The CH form prevails
КОНФОРМАЦИЯ 1,2-ДИЗАМЕЩЕННОГО - -БУТИЛТИАКАЛИКС[4]АРЕНА, СОДЕРЖАЩЕГО ОБЪЕМНЫЕ ЗАМЕСТИТЕЛИ. ДАННЫЕ 1D и 2D (NOESY) СПЕКТРОСКОПИИ ЯМР // Ученые записки КФУ. Естественные науки 2012 том154 N4
Каратаева Фарида Хайдаровна, Вагизова Резеда Радифовна, Стойков Иван Иванович, Антипин Игорь Сергеевич, Клочков Владимир Васильевич
Методами 1D и 2D (NOESY) спектроскопии ЯМР H и С с
Molecular structure of 2-tert-butyl-2-oxo-1,3,2-dioxaphosphepine and its benzo derivative
Gavrilov V., Dobrynin A., Gnevashev S., Kataeva O., Shtyrlin Y., Litvinov I., Klimovitskii E.
substituent. 1H NMR and PM3 semiempirical calculations have been also applied and the effect of the planar
Semi-empirical model of middle atmosphere wind from the ground to the lower thermosphere
Jacobi C., Fröhlich K., Portnyagin Y., Merzlyakov E., Solovjova T., Makarov N., Rees D., Fahrutdinova A., Guryanov V., Fedorov D., Korotyshkin D., Forbes J., Pogoreltsev A., Kürschner D.
investigations are aimed at the construction of new empirical and semi-empirical wind models of the entire middle

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