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Carnosine conformers
Klyuev, S. A.
A semiempirical quantum chemical method PM3 was used to calculate the geometry and energy
Adducts AnC60Hn: Electro-optical properties and quantum chemical calculation data
Yevlampieva N.P., Sheka E.F.
compounds (adducts A1 and A2) performed by quantum chemical semi-empirical method AM1 shows a difference
Calibrating optical spectra using machine learning algorithms
Shakirov M.A.
relatively small data set can improve the results of semi-empirical methods and obtain absorption spectra
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
Water at the interface modified silica filler-polydimethylsiloxane: quantum-chemical modelling
Nikitina E., Barthel H., Khavryutchenko V., Sheka E.
semiempirical methods
Semi-empirical simulation of mercury surface formation
Kazakov V., Budnikov H., Polyakov Y.
A common method of mathematical simulation of the mercury drop formation, based on the disk
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
Quantum-Chemical Studies of the Structure and Reactivity of Pyrazol-5-ones, Their Thio and Seleno Analogs. I. Nonempirical and Semiempirical Calculations of the Structure of Some 1,3- And 1,4-Substituted 2-Pyrazolin-5-ones
Chmutova G., Aminova R., Leusheva S.
and semiempirical CNDO/2 methods. Analysis of the effect of electronic and spatial structure of the substituents

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