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Domino Three-Component N-Acylation/[4 + 2] Cycloaddition/Alder-ene Synthesis of Polysubstituted Benzo[f]isoindole-4-carboxylic Acids

Alekseeva K.A., Nadirova M.A., Zaytsev V.P., Nikitina E.V., Grigoriev M.S., Novikov A.P., Kolesnik I.A., Mayer B., Müller T.J.J., Zubkov F.I.

dynamic 19F NMR. Based on the NMR data and density functional theory (DFT) calculations, the IMDAV

Magnetic properties and electronic structure of Bi0.75Sm0.25FeO3 multiferroic

Ravinski, A. F., Makoed, I. I., Triguk, V. V., Lazenka, V. V., Galyas, A. I., Demidenko, О. F., Yanushkevich, K. I., Moshchalkov, V. V.

approximation plus Hubbard U (LSDA+U) method in the framework of density functional theory. The calculations

Mechanism of oxygen transfer from the vanadium(V) complexes with ligands O2 2- and O3 2-

Markov A.A., Sharifullina G.F., Dolin S.P., Moiseeva N.I., Gekhman A.E., Moiseev I.I.

of the electron density in terms of the theory of atoms in molecules (AIM). The calculation results

Estimation of the thermal and photochemical stabilities of pheromones Estimation of the thermal and photochemical stabilities of pheromones

Tomilin, F. N., Fedorov, A. S., Artyushenko, P. V., Ovchinnikov, S. G., Ovchinnikova, T. M., Tsikalova, P. E., Soukhovolsky, V. G.

molecules sensitive to temperature or ultraviolet radiation using the density functional theory. The kinetic

Influence of the Mo₁₀Ni₃C₃B phase on the hardness and fracture toughness of Mo-Ni-C-B cermet: experimental and theoretical study

Boev, A. O., Poletaev, D. O., Kartamyshev, A. I., Boeva, M. V., Vershinina, T. N.

on the mechanical properties of the cermet, first-principles calculations were applied to investigate the elastic

Determination of electronic chemical potential within density functional theory

Zoueva E., Galkin V., Cherkasov A., Cherkasov R.

The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J

Use of ELVIS II platform for random process modelling and analysis of its probability density function

Maslennikova Y., Nugmanov I.

© Published under licence by IOP Publishing Ltd.The problem of probability density function

Quantum chemical calculations of the vibrational spectrum of aliphatic nitro compounds. Cluster analysis of torsion oscillations

Shaikhullina R., Hrapkovsky G., Shaikhullina M.

, as well as the electron density distribution obtained within the B3LYP Density Functional Theory method

Determination of electronic chemical potential within density functional theory

Zoueva E., Galkin V., Cherkasov A., Cherkasov R.

The Donnelly-Parr version of the density-matrix functional theory [R.A. Donnelly, R.G. Parr, J

"Additive" cooperativity of hydrogen bonds in complexes of catechol with proton acceptors in the gas phase: FTIR spectroscopy and quantum chemical calculations

Varfolomeev M., Klimovitskii A., Abaidullina D., Madzhidov T., Solomonov B.

calculations of the studied systems have been performed using density functional theory (DFT) methods

Страница 9 из 7250