Zobrazeno 1 - 10
of 23
pro vyhledávání: '"ab initio DFT theory"'
Publikováno v:
In Chemical Physics 2008 344(3):221-226
Publikováno v:
Chemical Physics. 344:221-226
The potential energy surface for the reaction of CH3S with CO was calculated at the G3MP2//B3LYP/6-311++G(d,p) level. The rate constants for feasible channels leading to several products were calculated by TST and multichannel-RRKM theory. The result
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb7fee8f1f675ce3984086f3f1563197
https://doi.org/10.1016/j.chemphys.2008.01.017
https://doi.org/10.1016/j.chemphys.2008.01.017
Publikováno v:
Chemical Physics. Mar2008, Vol. 344 Issue 3, p221-226. 6p.
Autor:
Airat Kiiamov, Vladimir Tsurkan, Dorina Croitori, Hans-Albrecht Krug von Nidda, Zakir Seidov, Hans-Christian Wille, Ilya Sergueev, Olaf Leupold, Dmitrii Tayurskii, Lenar Tagirov
Publikováno v:
Applied Sciences, Vol 10, Iss 20, p 7212 (2020)
This study aims to examine the applicability of nuclear inelastic scattering (NIS) and conventional Mössbauer spectroscopy for calibration of the frequency scale of ab initio calculated phonon density of states (PDOS) of iron ternary chalcogenides.
Externí odkaz:
https://doaj.org/article/0f66b6d782774b038666d392a95b8763
Autor:
Hans-Albrecht Krug von Nidda, Dmitrii Tayurskii, Dorina Croitori, Hans-Christian Wille, Zakir Seidov, Lenar Tagirov, Airat Kiiamov, Ilya Sergueev, Olaf Leupold, Vladimir Tsurkan
Publikováno v:
Applied Sciences
Volume 10
Issue 20
Applied Sciences, Vol 10, Iss 7212, p 7212 (2020)
Applied Sciences 10(20), 7212-(2020). doi:10.3390/app10207212
Volume 10
Issue 20
Applied Sciences, Vol 10, Iss 7212, p 7212 (2020)
Applied Sciences 10(20), 7212-(2020). doi:10.3390/app10207212
This study aims to examine the applicability of nuclear inelastic scattering (NIS) and conventional Mö
ssbauer spectroscopy for calibration of the frequency scale of ab initio calculated phonon density of states (PDOS) of iron ternary chalco
ssbauer spectroscopy for calibration of the frequency scale of ab initio calculated phonon density of states (PDOS) of iron ternary chalco
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7a2a61420d743f29e73b3498c6c35c8b
Akademický článek
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Autor:
Zoete, Vincent, Meuwly, Markus
Publikováno v:
Journal of Chemical Physics; 9/1/2004, Vol. 121 Issue 9, p4377-4388, 12p, 2 Diagrams, 2 Charts, 5 Graphs
Autor:
Zoete, Vincent, Meuwly, Markus
Publikováno v:
Journal of Chemical Physics; 4/15/2004, Vol. 120 Issue 15, p7085-7094, 10p, 2 Diagrams, 1 Chart, 8 Graphs
Autor:
Figueiras, F. G., Karpinsky, D., Tavares, P. B., Gonçalves, J. N., Yañez-Vilar, S., Moreira Dos Santos, A. F., Franz, A., Tovar, M., Agostinho Moreira, J., Amaral, V. S.
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 1/14/2017, Vol. 19 Issue 2, p1335-1341, 7p
Autor:
Iachello, Francesco
Publikováno v:
AIP Conference Proceedings; 8/26/2009, Vol. 1165 Issue 1, p193-198, 6p, 1 Diagram, 1 Graph