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Conformational Analysis of Dibutylphosphorylacetic Acid N,N-Dibutylamide in Solution
Kuznetsova A.A., Chachkov D.V., Tcarkova K.V., Bondarenko N.A., Vereshchagina Y.A.
conformational analysis has been carried out by the methods of dipole moments and quantum chemistry [DFT B3PW91
Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures
Fedorov, A. S., Popov, Z. I., Kuzubov, A. A., Visotin, M. A.
is theoretically investigated by density functional theory (DFT). Based on general perturbation theory and a tight
Synthesis, X-ray characterization and DFT calculations of a series of 3-substituted 4,5-dichloroisothiazoles
Kolesnik I.A., Potkin V.I., Grigoriev M.S., Novikov A.P., Gomila R.M., Podrezova A.G., Brazhkin V.V., Zubkov F.I., Frontera A.
to establish noncovalent interactions. The assemblies have been analysed theoretically, using DFT calculations
Dipole moments and conformational analysis of tris(2-pyridyl)phosphine and tris(2-pyridyl)phosphine chalcogenides. Experimental and theoretical study
Vereshchagina Y., Chachkov D., Alimova A., Malysheva S., Gusarova N., Ishmaeva E., Trofimov B.
functional theory calculations. The conformations of the examined compounds fit into the overall
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
Polarity and structure of derivatives of bis(2-phenylethyl)selenophosphinic acid
Vereshchagina Y., Khanafieva R., Chachkov D., Ishmaeva E., Malysheva S., Gusarova N., Trofimov B.
)selenophosphinic acid was carried out by the method of dipole moments and density functional theory calculations
Hydrogen bonding in acetylene containing dichlorodiazaalkadienes
Tsyrenova B.D., Tarasevich B.N., Khrustalev V.N., Gloriozov I.P., Nenajdenko V.G.
monomeric. This effect is confirmed by IR spectra, X-ray data as well as quantum chemical calculations
Experimental and Theoretical Conformational Analysis of Tris(4-methylphenyl)phosphine and Its Chalcogenides
Kuznetsova A.A., Ismagilova R.R., Chachkov D.V., Belogorlova N.A., Malysheva S.F., Vereshchagina Y.A.
calculations at the B3PW91/ 6-311++G(df,p) level of theory. Thetitle compounds have been found to exist
Electrochemical properties and structure of multi-ferrocenyl phosphorus thioesters
Shekurov R., Khrizanforov M., Gerasimova T., Yamaleeva Z., Ivshin K., Lakomkina A., Bezkishko I., Kononov A., Sinyashin O., Budnikova Y., Kataeva O., Miluykov V.
been studied quantum-chemically; the energies and composition of frontier orbitals have been calculated.
Germanium complexes with ONO tridentate ligands: O-H bond activation control according to DFT calculations
Zaitsev, Kirill V., Trubachev, Andrey D., Poleshchuk, Oleg Kh.
of Group 14 elements (E = Si, Ge, Sn, Pb). This work shows by DFT calculations how the structure (the

Страница 5 из 2244

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