Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Pattrawan Sripa"'
Publikováno v:
Journal of Molecular Liquids. 248:271-277
The ONIOM-XS MD technique has been applied to characterize the F − -water and Cl − -water hydrogen bonds (HBs) in aqueous solution. The QM region, which includes the anion and its surrounding water molecules, was treated by the HF method using th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e7c330079b5746d47605b8af92bc40c
https://doi.org/10.1016/j.molliq.2017.10.057
https://doi.org/10.1016/j.molliq.2017.10.057
Publikováno v:
Chemical Physics. 479:72-80
The structural and dynamical properties of the K + and Rb + hydrates have been investigated by means of the ONIOM-XS MD approach. For both the K + and Rb + hydrates, the ONIOM-XS MD results clearly reveal a high degree of flexibility within the first
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::814396a2c24fd5d201aeb4abe94b6387
https://doi.org/10.1016/j.chemphys.2016.09.028
https://doi.org/10.1016/j.chemphys.2016.09.028
Publikováno v:
Physical Chemistry Chemical Physics. 18:1032-1041
Multi-path variational transition state theory (MP-VTST) provides a conformationally complete framework for calculating gas-phase rate constants. For reactions in which the transition state has distinguishable torsional minima (which include most rea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8864b93b11bf51fcb30597f57c113a84
https://doi.org/10.1039/c5cp05780a
https://doi.org/10.1039/c5cp05780a
Autor:
Pattrawan Sripa, Anan Tongraar
Publikováno v:
Chemical Physics Letters. 738:136853
Structural aspects and dynamics of the Br− hydrates have been investigated through an ONIOM-XS MD simulation, in which the ion and its nearest-neighbor waters were treated according to HF calculations using the LANL2DZdp and D95** basis sets for Br
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::86b6c6a29127c2e9cd745335945782a2
https://doi.org/10.1016/j.cplett.2019.136853
https://doi.org/10.1016/j.cplett.2019.136853
Publikováno v:
Journal of Molecular Liquids. 208:280-285
The hydration structure and dynamics of Li + in liquid water have been investigated by means of two combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) techniques, namely a conventional QM/MM MD and a more sophisticated QM/
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a5603c489b7aaca93849f843072a472e
https://doi.org/10.1016/j.molliq.2015.04.054
https://doi.org/10.1016/j.molliq.2015.04.054
Publikováno v:
Chemical Physics Letters. 633:152-157
An ONIOM-XS MD simulation has been performed to investigate the solvation structure and dynamics of K+ in aqueous ammonia solution. Detailed analyses on the ONIOM-XS MD trajectories clearly reveal that the K+ solvation is rather flexible, forming num
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8f2421e18f18f6f31609e8f53abb341f
https://doi.org/10.1016/j.cplett.2015.05.037
https://doi.org/10.1016/j.cplett.2015.05.037