Zobrazeno 1 - 10
of 52
pro vyhledávání: '"Anan Tongraar"'
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. 493:91-101
An ONIOM-XS MD simulation has been performed to characterize the CH 3 NH 3 + -water hydrogen bonds (HBs) in aqueous solution. The sphere which includes the CH 3 NH 3 + ion and its surrounding waters was treated by the HF/DZP method, while the rest wa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6052fd48d6398522a543e8435fe500d
https://doi.org/10.1016/j.chemphys.2017.06.012
https://doi.org/10.1016/j.chemphys.2017.06.012
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
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:
Chemical Physics. 463:88-94
The molecular dynamics (MD) technique based on the ONIOM-XS method, known as the ONIOM-XS MD, has been applied to investigate the solvation structure and dynamics of Na + in liquid ammonia. Regarding the ONIOM-XS MD results, it is observed that Na +
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7d5e3dc39acc07748b77d6d587e63f4d
https://doi.org/10.1016/j.chemphys.2015.10.008
https://doi.org/10.1016/j.chemphys.2015.10.008
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
Publikováno v:
Chemical Physics. 446:70-75
A more sophisticated quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) technique based on the ONIOM-XS method, called the ONIOM-XS MD, has been applied for studying the characteristics of Li + in an aqueous ammonia solution. As co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8324129fdc80571b435f49be250aadfb
https://doi.org/10.1016/j.chemphys.2014.11.012
https://doi.org/10.1016/j.chemphys.2014.11.012
Publikováno v:
Computational and Theoretical Chemistry. 1050:74-82
An extended QM/MM molecular dynamics simulation including the first and second solvation spheres into quantum mechanical treatment was performed to determine structural and dynamics of an aqueous In(III) solution. The first hydration shell composed o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ab1ec01fad8814151977783ccabce22f
https://doi.org/10.1016/j.comptc.2014.10.016
https://doi.org/10.1016/j.comptc.2014.10.016
Publikováno v:
Journal of Molecular Liquids. 188:89-95
The solvation structure and dynamics of hydroxide (OH−) in water have been studied by means of two combined QM/MM MD simulations, namely HF/MM and B3LYP/MM, in which the central OH− and its surrounding water molecules were treated at HF and B3LYP
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c1a01720a6cfa2ec670def33f9c24a2c
https://doi.org/10.1016/j.molliq.2013.09.028
https://doi.org/10.1016/j.molliq.2013.09.028