Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Bethmini Senevirathne"'
Autor:
W. M. C. Sameera, Bethmini Senevirathne, Thanh Nguyen, Yasuhiro Oba, Atsuki Ishibashi, Masashi Tsuge, Hiroshi Hidaka, Naoki Watanabe
Publikováno v:
Frontiers in Astronomy and Space Sciences, Vol 9 (2022)
Heterogeneous radical processes on ice surfaces play a vital role in the formation of building blocks of the biologically relevant molecules in space. Therefore, quantitative mechanistic details of the radical binding and radical reactions on ices ar
Externí odkaz:
https://doaj.org/article/dae7dc2b59594bc3acc03bd725c0ee7b
Autor:
Bethmini Senevirathne, Naoki Watanabe, Stefan Andersson, H. Hidaka, W. M. C. Sameera, Akira Kouchi, Gunnar Nyman, Muhsen Al-Lbadi
Publikováno v:
The Journal of Physical Chemistry A. 125:387-393
Binding energies of the CH3O radical on hexagonal water ice (Ih) and amorphous solid water (ASW) were calculated using the ONIOM(QM:MM) method. A range of binding energies is found (0.10-0.50 eV), and the average binding energy is 0.32 eV. The CH3O r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dae3abc8ea99923b8d9898b320662c4c
https://doi.org/10.1021/acs.jpca.0c09111
https://doi.org/10.1021/acs.jpca.0c09111
Autor:
W M C, Sameera, Bethmini, Senevirathne, Stefan, Andersson, Muhsen, Al-Lbadi, Hiroshi, Hidaka, Akira, Kouchi, Gunnar, Nyman, Naoki, Watanabe
Publikováno v:
The journal of physical chemistry. A. 125(1)
Binding energies of the CH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::625812c420bab70522347e53d449b407
https://pubmed.ncbi.nlm.nih.gov/33370120
https://pubmed.ncbi.nlm.nih.gov/33370120
Publikováno v:
The Journal of Physical Chemistry C. 121:15223-15232
We have combined the AMOEBA09 polarizable force field with the ONIOM(QM:MM) method to rationalize binding energies and binding preferences of the OH, HCO, and CH3 radicals on crystalline water ice (Ih). ONIOM(M062X:AMOEBA09) and ONIOM(wB97XD:AMOEBA)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1bef7e06d230e272bc4f6f991987f8c6
https://doi.org/10.1021/acs.jpcc.7b04105
https://doi.org/10.1021/acs.jpcc.7b04105
Publikováno v:
Molecular Astrophysics
Molecular Astrophysics, Elsevier, 2017, 6, pp.59-69. ⟨10.1016/j.molap.2017.01.005⟩
Molecular Astrophysics, Elsevier, 2017, 6, pp.59-69. ⟨10.1016/j.molap.2017.01.005⟩
Transitions of a single H atom between local minima on the surfaces of crystalline ice (I h ) and amorphous solid water (ASW) are studied theoretically in the temperature range 4–25 K. Binding energies, barrier heights, transition rate constants an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0598ef53a35353e87a56338386248f45
https://hal.archives-ouvertes.fr/hal-02174699
https://hal.archives-ouvertes.fr/hal-02174699
