Zobrazeno 1 - 10
of 80
pro vyhledávání: '"Iwao Ohmine"'
Autor:
Iwao Ohmine, Shinji Saito
Publikováno v:
Bulletin of the Chemical Society of Japan. 94:2575-2601
Water dynamical and thermodynamical properties in molecular scale were theoretically investigated in a wide range of temperatures to clarify the physical origin of anomalous water properties. It wa...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::35ee3d8f0cc9d37105c3a43d6624b9a8
https://doi.org/10.1246/bcsj.20210269
https://doi.org/10.1246/bcsj.20210269
Crucial role of fragmented and isolated defects in persistent relaxation of deeply supercooled water
Properties of water have been well elucidated for temperatures above $\sim$230 K and yet mysteries remain in the deeply supercooled region. By performing extensive molecular dynamics simulations on this supercooled region, we find that structural and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3597c4fd7ae331a8ac98e115e93dd703
http://arxiv.org/abs/1811.05653
http://arxiv.org/abs/1811.05653
Publikováno v:
Nature. 498:350-354
On being heated, ice melts into liquid water. Although in practice this process tends to be heterogeneous, it can occur homogeneously inside bulk ice. The thermally induced homogeneous melting of solids is fairly well understood, and involves the for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a56496eaa06ae990be937f28f40f2ac5
https://doi.org/10.1038/nature12190
https://doi.org/10.1038/nature12190
Publikováno v:
The Journal of Physical Chemistry A. 114:12573-12584
The solvation of halide ions at the water/vapor interface is investigated by using molecular dynamics simulations with nonpolarizable molecular mechanical (MM), polarizable MM, and quantum mechanical (QM)/MM methods. The free energy profile of the io
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0d129488ee11acb98f643099c94e559
https://doi.org/10.1021/jp1084795
https://doi.org/10.1021/jp1084795
Publikováno v:
The Journal of Physical Chemistry B. 113:8993-9003
The mechanism of proton uptakes by the secondary ubiquinone (Q(B)) in the reaction center of the photosynthetic bacteria Rhodobacter sphaeroides is investigated theoretically. Two protons are transferred to the secondary ubiquinone (Q(B)) upon two el
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb634586e312c11ed8b8fc97ab103b53
https://doi.org/10.1021/jp9008898
https://doi.org/10.1021/jp9008898
Publikováno v:
The Journal of Physical Chemistry B. 110:20671-20677
The mechanism of the ion permeation is investigated for an anion-doped carbon nanotube, as a model of the K+ channel, by analyzing the free energy surface and the dynamics of the ion permeation through the model channel. It is found that the main rat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::acf3cbe5305ff6caf34f52067d878247
https://doi.org/10.1021/jp062547r
https://doi.org/10.1021/jp062547r
Autor:
Iwao Ohmine, Shinji Saito
Publikováno v:
The Journal of Chemical Physics. 119:9073-9087
Off-resonant two-dimensional (2-D) fifth-order Raman signal of liquid CS2 is calculated by using a molecular dynamics (MD) simulation based on the fifth-order response function, which is characterized by a three-time correlation function of polarizab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9a3b72c6ee0b3ad4a95eb457ab3ad9a8
https://doi.org/10.1063/1.1609984
https://doi.org/10.1063/1.1609984
Publikováno v:
The Journal of Chemical Physics. 117:7631-7639
The mechanisms of the dissociation of formic acid in subcritical and supercritical water are investigated theoretically. In this dissociation, water molecules around a formic acid play a role of a catalyst by transferring a proton along their locally
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79b4810ae18af9d07a5e223e9d634386
https://doi.org/10.1063/1.1509057
https://doi.org/10.1063/1.1509057
Publikováno v:
Nature. 416:409-413
Upon cooling, water freezes to ice. This familiar phase transition occurs widely in nature, yet unlike the freezing of simple liquids, it has never been successfully simulated on a computer. The difficulty lies with the fact that hydrogen bonding bet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce7e071427fcd0c9ef289bcfe5724a29
https://doi.org/10.1038/416409a
https://doi.org/10.1038/416409a
Publikováno v:
The Journal of Chemical Physics. 115:4742-4749
The mechanism of the excess-proton transfer in ice is investigated by analyzing the potential energy surface, the normal modes, and the interaction between the excess proton and defects. It is found that the solvation from water molecules in long-dis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c8b1aeaec99b7020a9f8cdd8bc7fc283
https://doi.org/10.1063/1.1394935
https://doi.org/10.1063/1.1394935