Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Yuya Watabe"'
Publikováno v:
Molecules, Vol 25, Iss 4, p 882 (2020)
Many chemical reactions of transition metal compounds involve a change in spin state via spin inversion, which is induced by relativistic spin-orbit coupling. In this work, we theoretically study the efficiency of a typical spin-inversion reaction, 3
Externí odkaz:
https://doaj.org/article/ab62c5e981e54def8aefd1d06f9fa095
Publikováno v:
Journal of Computational Chemistry. 41(29):2527-2537
Spin-inversion dynamics in O(2)binding to a model heme complex, which consisted of Fe(II)-porphyrin and imidazole, were studied using nonadiabatic wave packet dynamics calculations. We considered three active nuclear degrees of freedom in the dynamic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=jairo_______::f979d00aaa00e8ba01d416146a5f6a42
http://hdl.handle.net/2115/83178
http://hdl.handle.net/2115/83178
Publikováno v:
Journal of Computational Chemistry. 41:2527-2537
Spin-inversion dynamics in O2 binding to a model heme complex, which consisted of Fe(II)-porphyrin and imidazole, were studied using nonadiabatic wave packet dynamics calculations. We considered three active nuclear degrees of freedom in the dynamics
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::91da43b7f39ee5d6f397dd0220e7678b
https://doi.org/10.1002/jcc.26409
https://doi.org/10.1002/jcc.26409
Publikováno v:
Journal of Computational Chemistry. 41:1130-1138
Spin-inversion mechanisms in O2 binding to a model heme complex, consisting of Fe(II)-porphyrin and imidazole, were investigated using density-functional theory calculations. First, we applied the recently proposed mixed-spin Hamiltonian method to lo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::257b57305f5846c730187de78c00f942
https://doi.org/10.1002/jcc.26159
https://doi.org/10.1002/jcc.26159
Publikováno v:
Organometallics. 38:3582-3589
β-Hydride elimination in Fe(II)– and Co(II)–alkyl complexes is known to occur through two different spin multiplicity states and is thus a good example of two-state reactivity. In this study, the automated reaction path search method combined wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a92c39897f6d9d0b4030f12d343b866
https://doi.org/10.1021/acs.organomet.9b00418
https://doi.org/10.1021/acs.organomet.9b00418
Publikováno v:
The Journal of Physical Chemistry A. 123:5734-5740
We performed nonadiabatic quantum wave packet dynamics calculations to simulate the photodetachment spectrum of the GeH2– (2B1) anion. We developed the (4 × 4) diabatic potential energy surfaces to...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cd285cf753c0be63dd757b4a794a3a95
https://doi.org/10.1021/acs.jpca.9b04548
https://doi.org/10.1021/acs.jpca.9b04548
Publikováno v:
Computational and Theoretical Chemistry. 1155:31-37
The mechanisms of C H bond activation in C2H4 by 6,4,2Nb metal atom have been systematically investigated using the automated reaction path search calculation with the mixed-spin Hamiltonian model. It is found that the most stable 4NbC2H2 + H2 produc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::af231d1bacdb9ca15a6295717dbda507
https://doi.org/10.1016/j.comptc.2019.03.021
https://doi.org/10.1016/j.comptc.2019.03.021
Autor:
Yuya Watabe, Toshiyuki Takayanagi, Yutaro Sugiura, Kohei Saito, Takaaki Miyazaki, Yu Hashimoto, Yukinobu Takahashi
Publikováno v:
The journal of physical chemistry. A. 124(47)
Photoelectron spectroscopy of a molecular anion is very useful for investigating the transition state and intermediate regions on the reactive potential energy surfaces of a neutral system. In this work, we theoretically analyzed the previously measu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7fdb78743886b2c132f0cf9d9b7084f7
https://pubmed.ncbi.nlm.nih.gov/33196195
https://pubmed.ncbi.nlm.nih.gov/33196195
Publikováno v:
Journal of Computational Chemistry. 41
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd94ab692ecd9bf4e2f337e4663f6243
https://doi.org/10.1002/jcc.25987
https://doi.org/10.1002/jcc.25987
Publikováno v:
Molecules, Vol 25, Iss 4, p 882 (2020)
Molecules
Volume 25
Issue 4
Molecules
Volume 25
Issue 4
Many chemical reactions of transition metal compounds involve a change in spin state via spin inversion, which is induced by relativistic spin-orbit coupling. In this work, we theoretically study the efficiency of a typical spin-inversion reaction, 3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::760fc460074990db02df2556dad498ce
https://www.mdpi.com/1420-3049/25/4/882
https://www.mdpi.com/1420-3049/25/4/882