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DFT calculation of molecular structures of Al2Fe3 and Al2Cu3 heterobinuclear clusters
Mikhailov O., Chachkov D.
© 2018, Springer Science+Business Media, LLC, part of Springer Nature. By using DFT method
Vibrational analysis of [4-[(E)-phenylazo] phenyl]ethanol based on the comparison between the experimental and DFT calculated raman spectra
Minisini B., Messager G., Piyanzina I., Delorme N., Bardeau J.
functional theory (DFT) approach through a comparison study with the experimental Raman spectrum obtained
The DFT-DVM theoretical study of the differences of quadrupole splitting and the iron electronic structure for the rough heme models for alpha- and beta-subunits in deoxyhemoglobin and for deoxymyoglobin
Yuryeva, E. I., Oshtrakh, M. I.
made by density functional theory and X alpha discrete variation method for the rough heme models
Vibrational analysis of [4-[(E)-phenylazo] phenyl]ethanol based on the comparison between the experimental and DFT calculated raman spectra
Minisini B., Messager G., Piyanzina I., Delorme N., Bardeau J.
functional theory (DFT) approach through a comparison study with the experimental Raman spectrum obtained
Combined EPR and DFT study of the copper(II) complexes with N-phosphoryl thioureas
Garipov R., Shtyrlin V., Safin D., Zyavkina Y., Sokolov F., Konkin A., Aganov A., Zakharov A.
between trans-S,N and cis-S,N-isomers have been revealed and described by EPR method. In contrast to more
Synthesis, anticancer evaluation in vitro, DFT, Hirshfeld surface analysis of some new 4-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one derivatives
Chakib I., Lai C.-H., Benbacer L., Zerzouf A., Essassi E.M., Mague J.T., El Bakri Y.
and one alkylated derivative were studied by the DFT-B3LYP method. The anticancer properties
Quantum-chemical calculation of molecular structures of Al2Mn3 and Al2Zn3 clusters by using DFT method
Mikhailov O., Chachkov D.
© 2019, Springer Science+Business Media, LLC, part of Springer Nature. By using DFT method
Hydration of copper(II) amino acids complexes
Bukharov M., Shtyrlin V., Gilyazetdinov E., Serov N., Madzhidov T.
, lysine, and aspartic acid was studied by DFT and MD simulation methods. The distances between copper
Band gap calculation of bulk and monolayer transition metal dichalcogenides with new GVJ-2E approach within DFT framework
Gusakova, J., Tay, B. K., Wang, X., Shiau, L. L., Gusakov, V. E., Borisenko, V. E., Борисенко, В. Е.
(TMDs: MoS2, MoSe2, WS2, and WSe2) with recently proposed by us GVJ-2e method. The calculated band gaps
Исследование применимости ДПФ-модулированного банка фильтров в системах со значительным усилением спектральных составляющих
Санько, Н. С., Вашкевич, М. И.
of speech information processing. It is shown that DFT-modulated filter bank is a generalization of STFT-method

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