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Initial steps in reactions of aquathermolysis of cyclohexyl phenyl sulfide by means of ab initio calculations
Lysogorskiy Y., Aminova R., Tayurskii D.
sulfide in water medium by means of density functional theory. The water molecule was considered as a
Synthesis and photophysical properties of 1,7-aroyl BODIPYs: an experimental and theoretical study
Efimov I.V., Miftyakhova A.R., Matveeva M.D., Zhilyaev D.I., Czulkin P., Janasik P., Talarico G., Voskressensky L.G.
yield. Density functional theory (DFT)/time-dependent-DFT calculations (TD-DFT) reproduced the main
Rationalization of the mechanism and chemoselectivity of versatile Au-catalyzed reactions of diazoesters with allyl-functionalized sulfides, selenides, amines, or ethers by DFT
Gao C., Cao T., Kirillov A.M., Fang R., Yang L.
, selenides, amines, or ethers as the second reactant were fully rationalized by density functional theory
Dimethyl selenide complexes with compounds of Group IIIA elements: Electron density redistribution and interaction energy partitioning
Madzhidov T., Chmutova G.
) compounds of Group IIIA elements were calculated by the PBE1PBE/SapporoTZ method. A complex approach
Investigation of complex formation between hydroxyapatite and fragments of collagen by NMR spectroscopy and quantum-chemical modeling
Aminova R., Galiullina L., Silkin N., Ulmetov A., Klochkov V., Aganov A.
. The results of DFT quantum-chemical calculations of electron and spatial structure of model compounds allowed
Introducing Cationic Selenium-Containing Triazapentadiene Ligand Framework: Synthesis, Coordination Chemistry, and Antifungal Activity
Sapronov A.A., Khrustalev V.N., Chusova O.G., Kubasov A.S., Kritchenkov A.S., Nenajdenko V.G., Gomila R.M., Frontera A., Tskhovrebov A.G.
complexes, as exemplified by the reactions with CuCl2, AgNO3, NaAuCl4, and FeCl3. Density functional theory
Theoretical conformational analysis of cyclic organophosphorus and organosilicon compounds
Vereshchagina Y., Chachkov D., Ishmaeva E., Gazizova A., Fattakhova G.
by the method of dipole moments and density functional theory calculations. There are two necessary conditions
Polarity and structure of silatranes with planar fragments
Ishmaeva E., Timosheva A., Gazizova A., Chachkov D., Vereshchagina Y., Kataev V., Timosheva N.
-rings was established by the methods of dipole moments and density functional theory calculations. They are endo
Quantum chemical study of mechanisms of the reaction of cyclohexyl phenyl sulfide with water
Lysogorskii Y., Aminova R.
is determined. It is shown that the data obtained using the density functional theory agree
The mechanism of reactions of phosphorus-containing molecules with chloral: Density functional theory calculations
Aminova R., Savostina L.
acid derivative, "phosphite," and chloral were for the first time studied by the density functional

Страница 2 из 7250

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