Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Vladlen V. Melnikov"'
Autor:
Ivan A. Ditenberg, Ivan V. Smirnov, Michail A. Korchagin, Konstantin V. Grinyaev, Vladlen V. Melnikov, Yuriy P. Pinzhin, Alexander I. Gavrilov, Maksim A. Esikov, Vyacheslav I. Mali, Dina V. Dudina
Publikováno v:
Entropy, Vol 22, Iss 2, p 143 (2020)
In this paper, the structural characteristics of a W-Ta-Mo-Nb-V-Cr-Zr-Ti non-equiatomic refractory metal alloy obtained by spark plasma sintering (SPS) of a high-energy ball-milled powder mixture are reported. High-energy ball milling resulted in the
Externí odkaz:
https://doaj.org/article/dc9bd0d600db41849f6f3a13130ceeb4
Publikováno v:
Physica status solidi B. 2022. Vol. 259, № 7. P. 2200029 (1-7)
A study combining infrared (IR) absorption spectroscopy and first-principles theory is presented for a sulfur-oxygen complex in CdSe characterized by IR absorption lines located at 1094, 1107, and 1126 cm(-1) (10 K). The properties of the center are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7055044a438df7ff4b6cccc48116cb9
https://doi.org/10.1002/pssb.202200029
https://doi.org/10.1002/pssb.202200029
Publikováno v:
Physical Chemistry Chemical Physics. 18:26268-26274
In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H$_3$O$^{+}$ and its deuterated isotopologues. We compute the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc819be31aba889d0b087d101dd4cd68
https://doi.org/10.1039/c6cp04661d
https://doi.org/10.1039/c6cp04661d
Publikováno v:
Physical Chemistry Chemical Physics
In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H3O+ and its deuterated isotopologues.
In conjunction wi
In conjunction wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::3c7aca6e3e62826bd13bf61ebaeec2e9
https://pubmed.ncbi.nlm.nih.gov/27711706
https://pubmed.ncbi.nlm.nih.gov/27711706
Autor:
Thomas F. Giesen, Andrey Yachmenev, Walter Thiel, Sergei N. Yurchenko, Per Jensen, Vladlen V. Melnikov, Oliver Baum
Publikováno v:
Journal of Molecular Spectroscopy. 257:57-65
We report new ab initio potential energy and dipole moment surfaces for the electronic ground state of HSOH, calculated by the CCSD(T) method (coupled cluster theory with single and double substitutions and a perturbative treatment of connected tripl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::38c14b116349e581e29e690b7d8bdb58
https://doi.org/10.1016/j.jms.2009.06.010
https://doi.org/10.1016/j.jms.2009.06.010
Autor:
Vladlen V. Melnikov, Per Jensen
Publikováno v:
Chemical Physics Letters. 394:171-175
The rovibrational energy level structure of X ∼ 3 Σ - CNN has been investigated theoretically in order to assist the possible detection of CNN in interstellar space. The potential energy surface was calculated with the CCSD(T) ab initio method, us
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b46cea83e19372052be2ff3463a32880
https://doi.org/10.1016/j.cplett.2004.06.129
https://doi.org/10.1016/j.cplett.2004.06.129
Publikováno v:
The Journal of chemical physics. 128(11)
A theoretical investigation of the X(2)A" and A(2)A' electronic states of the HO(2) radical is reported. Both electronic states have nonlinear equilibrium geometries and they correlate with a (2)Pi state at linear geometries so that they exhibit the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72fbebb7573cbeb194206d90ed22c2e1
https://pubmed.ncbi.nlm.nih.gov/18361580
https://pubmed.ncbi.nlm.nih.gov/18361580
Publikováno v:
The Journal of Chemical Physics. 130:224105
An algorithm and a computer program implementing it are presented for calculation of the rovibronic intensities for a triatomic molecule in a "double-Renner-degenerate" electronic state. The program has been applied to investigate, by theoretical sim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d883ba9c20b02992ce37ed1f52340f6
https://doi.org/10.1063/1.3139916
https://doi.org/10.1063/1.3139916
Autor:
Walter Thiel, Sergei N. Yurchenko, Oliver Baum, Roman I. Ovsyannikov, Per Jensen, Vladlen V. Melnikov, Thomas F. Giesen
Publikováno v:
The Journal of Chemical Physics. 129:154314
The rotation-torsion energies in the electronic ground state of HSOH are obtained in variational calculations based on a newly computed ab initio CCSD(T)/aug-cc-pV(Q+d)Z potential energy surface. Using the concept of the reaction path Hamiltonian, as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::582e5b4a7685e2ffb4bf8eb7bca76256
https://doi.org/10.1063/1.2992050
https://doi.org/10.1063/1.2992050
Publikováno v:
The Journal of Chemical Physics. 126:094301
The authors report here the implementation of a newly developed, highly efficient matrix diagonalization routine in the DR program [T. E. Odaka et al., J. Mol. Struct. 795, 14 (2006)]. The DR program solves the rovibronic Schrodinger equation for a t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b62032caeb3141d7dee64e36d35e01d
https://doi.org/10.1063/1.2464094
https://doi.org/10.1063/1.2464094