Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Yurii N. Zhuravlev"'
Publikováno v:
Техника и технология пищевых производств, Vol 52, Iss 4, Pp 718-728 (2022)
The ever-growing capabilities of computing systems and algorithms make the first-principle methods extremely important in such research fields as biologically active compounds and complex biological systems. They also facilitate the target search and
Externí odkaz:
https://doaj.org/article/462ee4bdb71f40e29d23ec942dbf0128
Autor:
Yurii N. Zhuravlev, Victor V. Atuchin
Publikováno v:
Symmetry, Vol 15, Iss 8, p 1504 (2023)
The Raman scattering, infrared absorption, and reflection spectra of hexagonal non-centrosymmetric BaZnBO3F and BaAlBO3F2 and centrosymmetric BaZn3BO3F2 and BaZnCO3F2 are calculated using the standard procedures of the CRYSTAL package with the basis
Externí odkaz:
https://doaj.org/article/644d4c546d76419a9dc8e6d3fa96f8a8
Autor:
Yurii N. Zhuravlev, Victor V. Atuchin
Publikováno v:
Sensors, Vol 21, Iss 11, p 3644 (2021)
Using the density functional theory with the hybrid functional B3LYP and the basis of localized orbitals of the CRYSTAL17 program code, the dependences of the wavenumbers of normal long-wave ν vibrations on the P(GPa) pressure ν(cm−1) = ν0 + (dv
Externí odkaz:
https://doaj.org/article/fd081976721f424793b3b3f05b19dd54
Autor:
Yurii N. Zhuravlev, Victor V. Atuchin
Publikováno v:
Nanomaterials, Vol 10, Iss 11, p 2275 (2020)
Within the framework of the density functional theory (DFT) and the hybrid functional B3LYP by means of the CRYSTAL17 program code, the wavenumbers and intensities of normal oscillations of MgCO3, CaCO3, ZnCO3, CdCO3 in the structure of calcite; CaMg
Externí odkaz:
https://doaj.org/article/eeef1ae6864649ca982e226bbb7416df
Publikováno v:
Journal of Molecular Structure. 1196:271-279
Crystal structure, equation of state, elastic and dielectric properties of L-threonine crystal have been investigated using DFT methods with PBE exchange-correlation functional in the basis of linear combination of atomic orbitals taking into account
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a79db5134f1079f7ba706de0a59c4d6
https://doi.org/10.1016/j.molstruc.2019.06.077
https://doi.org/10.1016/j.molstruc.2019.06.077
Autor:
Tigran L. Prazyan, Yurii N. Zhuravlev
Publikováno v:
Structural Chemistry. 30:1243-1255
The calculation in the present work is conducted with the help of CRYSTAL’17 package using PBE method, including gradient approximation and taking into account van der Waals forces as well as the B3LYP hybrid functional. Crystal structure and chemi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0635ae9cf5145e4eb660d225297c8410
https://doi.org/10.1007/s11224-019-1277-7
https://doi.org/10.1007/s11224-019-1277-7
Autor:
Victor V. Atuchin, Yurii N. Zhuravlev
Publikováno v:
Sensors, Vol 21, Iss 3644, p 3644 (2021)
Sensors (Basel, Switzerland)
Sensors
Volume 21
Issue 11
Sensors (Basel, Switzerland)
Sensors
Volume 21
Issue 11
Using the density functional theory with the hybrid functional B3LYP and the basis of localized orbitals of the CRYSTAL17 program code, the dependences of the wavenumbers of normal long-wave ν vibrations on the P(GPa) pressure ν(cm−1) = ν0 + (dv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2703efb57210593fe2b65266d28dab34
https://www.mdpi.com/1424-8220/21/11/3644
https://www.mdpi.com/1424-8220/21/11/3644
Autor:
Victor V. Atuchin, Yurii N. Zhuravlev
Publikováno v:
Nanomaterials
Volume 10
Issue 11
Nanomaterials, Vol 10, Iss 2275, p 2275 (2020)
Volume 10
Issue 11
Nanomaterials, Vol 10, Iss 2275, p 2275 (2020)
Within the framework of the density functional theory (DFT) and the hybrid functional B3LYP by means of the CRYSTAL17 program code, the wavenumbers and intensities of normal oscillations of MgCO3, CaCO3, ZnCO3, CdCO3 in the structure of calcite
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e9842c30ed7fef593adff0b10774d70