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Insight into the reaction mechanism and chemoselectivity in the cycloaddition of ynamides and isoxazoles with H2O
Zhou L., Yang L., Dai S., Gao Y., Fang R., Kirillov A.M., Yang L.
explored by the density functional theory (DFT) in model systems composed of a Brønsted acid (HNTf2), gold
Methylammonium Polyiodides: Remarkable Phase Diversity of the Simplest and Low-Melting Alkylammonium Polyiodide System
Petrov A.A., Fateev S.A., Zubavichus Y.V., Dorovatovskii P.V., Khrustalev V.N., Zvereva I.A., Petrov A.V., Goodilin E.A., Tarasov A.B.
in this system for the first time. The performed density functional theory calculations revealed the crucial role
Quantum-chemical calculations of the structure and vibration spectrum of methyl nitrate
Shaikhullina R., Khrapkovskii G., Sarvarov F.
analysis data within the B3LYP density functional theory method in the 6 -31G (d) basis are represented
Improving the Accuracy of the Probability Density Function Estimation
Добронец, Борис Станиславович, Попова, Ольга Аркадьевна
The paper considers the new approach to the reconstruction of the probability density function
The distribution density of square value probabilities functionality from trajectories of wiener process
Vitokhina, N. N., Virchenko, Yu. P., Zinchenko, N. A., Motkina, N. N., Esin, V. A., Bugayevskaya, A. N.
for composite functions of square values in Gaussian casual process trajectories. Calculating distribution
Structural Changes in Macrocycles of Tetrathio-Substituted 1,8-Dioxa-, 1,8-Dithia-3,6,10,13-Tetraazacyclotetradecane and 1,3,5,8,10,12-Hexaazacyclotetradecane upon the Complexation with 3d M(II) Ions according to Density Functional Theory Calculations
Mikhailov O., Chachkov D.
package have been used to calculate bond angles in the macrocycles of 1,8-dioxa-3
Effect of Ligands on the Lewis Acidity of the Metal and the Binding of N-Bases to Iridium Pincer Complexes
Osipova E.S., Gulyaeva E.S., Filippov O.A., Safronov S.V., Pavlov A.A., Polukeev A.V., Kirkina V.A., Titova E.M., Shubina E.S., Belkova N.V.
of Lewis acidity obtained for these complexes in DFT calculations. The orbital and electron density
Mechanism of the reaction of 2-methoxybenzo[d][1,3,2]dioxaphosphinin-4-one with chloral by quantum-chemical calculations
Aminova R., Shamov G., Savostina L., Mironov V.
functional theory (DFT) method with the PBE functional and Triple z basis, using the Priroda program
Vibrational properties and lattice specific heat of KFeS2
Kiiamov A., Lysogorskiy Y., Seidov Z., Von Nidda H., Tsurkan V., Tayurskii D., Tagirov L.
properties of antiferromagnetic ternary iron sulfide KFeS2 utilizing density functional theory. Element
Vibrational properties and lattice specific heat of RbFeS2
Kiiamov A., Lysogorskiy Y., Seidov Z., Von Nidda H., Tsurkan V., Tayurskii D., Tagirov L.
properties of RbFeS2 compound utilizing density functional theory. Total and element specific phonon

Страница 12 из 7250

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