Zobrazeno 1 - 10
of 48
pro vyhledávání: '"A. O. Litinskii"'
Autor:
A. O. Litinskii, Ta Dinh Hien
Publikováno v:
Russian Journal of Physical Chemistry B. 8:787-792
The density functional theory (DFT) calculation scheme that explicitly included or neglected dispersion interactions and was adapted for systems with translational symmetry was used to calculate the electron energy spectra and the optical absorption
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f7ab214b3a76fc7159251ca0dcf1b61
https://doi.org/10.1134/s1990793114050194
https://doi.org/10.1134/s1990793114050194
Autor:
A. O. Litinskii, L. I. Grekov
Publikováno v:
Russian Journal of Organic Chemistry. 50:1087-1092
In keeping with the calculations of thermodynamic characteristics of possible transformations of tris(hydroxymethyl)phosphine in the framework of DFT-approach using hybrid exchange-correlation functional B3LYP with the basis 6–311++G** the probabil
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ea0973e3e6da9c6cc7525fe4f64b83d
https://doi.org/10.1134/s107042801408003x
https://doi.org/10.1134/s107042801408003x
Autor:
A. O. Litinskii, A. V. Arshinov
Publikováno v:
Russian Journal of Physical Chemistry B. 8:136-139
A calculation scheme based on density functional theory, generalized for the case of periodic structures, is used to calculate the electron energy spectrum of binary and ternary oxides of magnesium, aluminum, and boron with MgBxAl2−xO4 spinel struc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::419f1a420f9386a5a5ef4ec2fe1e632c
https://doi.org/10.1134/s1990793114020183
https://doi.org/10.1134/s1990793114020183
Publikováno v:
Journal of Structural Chemistry. 54:660-667
A calculation scheme based on density functional theory with full geometry optimization, modified for structures with translational symmetry is applied to study the electron energy spectrum and magnetic characteristics of hexagonal gallium nitride an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2cd1423eea1e4cb8d07af2dd1a80ce24
https://doi.org/10.1134/s0022476613040021
https://doi.org/10.1134/s0022476613040021
Publikováno v:
Russian Journal of Physical Chemistry B. 7:62-70
A computational scheme based on density functional theory adapted for systems with translational symmetry is applied to calculating the electronic structure and energy spectrum of double-walled carbon nanotubes doped with alkali metal atoms (Li, Na,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f89ac1dd19b5c63a2ba1715c5e55426e
https://doi.org/10.1134/s1990793113010041
https://doi.org/10.1134/s1990793113010041
Publikováno v:
Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques. 6:424-429
A molecular cluster model with dangling valence bonds terminated by hydrogen pseudoatoms and a calculation scheme based on density functional theory with the Becke-Lee-Yang-Parr hybrid exchange-correlation potential on a two-exponent valence basis ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::adfa907e2642461815a96fd85f9d34a8
https://doi.org/10.1134/s102745101205014x
https://doi.org/10.1134/s102745101205014x
Autor:
Ta Dinh Hien, A. O. Litinskii
Publikováno v:
Nanotechnologies in Russia. 7:140-148
The electron-energy spectrum of k-layer graphenes (k = 1–4)-both pure and with alkaline metals (M: Na, K, Rb, Cs) incorporated in the interlayer space-has been investigated. The concentration of “guest atoms” x varied. A computation procedure b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ef03f4f3701e45bfc0a20cf02e440487
https://doi.org/10.1134/s1995078012020127
https://doi.org/10.1134/s1995078012020127
Publikováno v:
Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques. 5:687-692
The energy spectra of electrons belonging to the surface centers of molybdenum oxide and its solid solutions (interstitial phases) with niobium and technetium oxides have been analyzed. The densities of one-electron states and their atomic orbitals h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c296db930fd0ef4669f99e63289f92ad
https://doi.org/10.1134/s1027451011070147
https://doi.org/10.1134/s1027451011070147
Publikováno v:
Russian Journal of General Chemistry. 81:1111-1119
The gas-phase reaction of the synthesis of tris(hydroxymethyl)phosphine from phosphine and formaldehyde was studied using a calculation scheme based on the density functional theory with hybrid exchange-correlation functional B3LYP in the 6–311++G*
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::77b7b06e3f7b6af40d094d271268be41
https://doi.org/10.1134/s1070363211060065
https://doi.org/10.1134/s1070363211060065
Publikováno v:
Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques. 4:12-18
A cluster model and a calculation scheme based on the density’ functional theory (the three-parameter hybrid exchange-correlation Becke–Lee–Ya ng–Parr potential, the split-valence double-zeta basis, and the effective core’ pseudopotential f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a58a92da90064df80e46a619c4214eec
https://doi.org/10.1134/s1027451010010027
https://doi.org/10.1134/s1027451010010027