Zobrazeno 1 - 10
of 162
pro vyhledávání: '"Katsunosuke Machida"'
Publikováno v:
The Journal of Chemical Physics. 115:10852-10862
This paper, the first of a series of papers, examines equilibrium properties of N2O4⇌NO2 in liquid state by classical molecular dynamics simulations of liquid NO2. An ab initio MO calculation has been carried out to elucidate NO2–NO2 potential, a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c654881c72effa9df3b0d91bd2e4ce4e
https://doi.org/10.1063/1.1417507
https://doi.org/10.1063/1.1417507
Publikováno v:
Journal of Molecular Structure. 403:153-162
Infrared absorption spectrum of formamide for the matrix isolated species has been simulated using the extended molecular mechanics method employing a force field which includes equilibrium bond charges and charge fluxes as coulomb potential paramete
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3375cde0c610fadf287d1723fc752a8a
https://doi.org/10.1016/s0022-2860(96)09429-x
https://doi.org/10.1016/s0022-2860(96)09429-x
Autor:
TETSUO NAKAGAWA, JUNZO UMEMURA, SOICHI HAYASHI, MOTOHISA OOBATAKE, YOSHIHISA MIWA, KATSUNOSUKE MACHIDA
Publikováno v:
Molecular Physics. 88:1635-1643
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc08f9c2bacea49f6ac8e5606b1f9e49
https://doi.org/10.1080/00268979609484540
https://doi.org/10.1080/00268979609484540
Publikováno v:
Journal of Molecular Liquids. :405-408
Molecular dynamics simulations were performed for the dissociation and association (D/A) reactions N 2 O 4 2NO 2 in the gas and liquid phases. The transition state of the D/A reactions was identified as the phase space surface E T =0, where E T is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c567ecfd587b13781ae90eb63b8709c0
https://doi.org/10.1016/0167-7322(95)00886-5
https://doi.org/10.1016/0167-7322(95)00886-5
Publikováno v:
The Journal of Chemical Physics. 101:7828-7834
In order to explain the large permittivity of liquid cyanogen consisting of centrosymmetric molecules, a molecular dynamics simulation which includes all degrees of freedom of vibration, rotation, and translation has been performed. The intramolecula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4358f84fe77eb8c9d8d9327a8ae8c5df
https://doi.org/10.1063/1.468234
https://doi.org/10.1063/1.468234
Autor:
Katsunosuke Machida, Tetsuo Nakagawa, Soichi Hayashi, Norio Mimura, Junzo Umemura, Yoshihisa Miwa
Publikováno v:
Spectrochimica Acta Part A: Molecular Spectroscopy. 50:1629-1645
Vibrational spectra of benzene and benzene-d6 in the gas and liquid phase have been simulated by a molecular mechanics method including the calculation of equilibrium structures, thermodynamic quantities, normal frequencies and vibrational transition
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6237fae5190a46fc82d864bd7d6a85c8
https://doi.org/10.1016/0584-8539(94)e0072-i
https://doi.org/10.1016/0584-8539(94)e0072-i
Autor:
Tooru Taga, Katsunosuke Machida, Tohru Takenaka, Junzo Umemura, Noriyuki Kimura, Soichi Hayashi
Publikováno v:
Journal of Molecular Structure. 324:11-18
Polarized infrared spectra of well-oriented crystalline thin films of dodecylbutyldimethylammonum bromide monohydrate (DBDM·H 2 O) were recorded in the region 5400-250 cm −1 . From the results of the polychroism measurements and the X-ray analysis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::baac76d10eb3e2bf5e208089f9cd848f
https://doi.org/10.1016/0022-2860(94)08221-9
https://doi.org/10.1016/0022-2860(94)08221-9
Publikováno v:
The Journal of Chemical Physics. 100:2777-2788
Molecular dynamics simulations were performed for the dissociation and association (D/A) reactions N2O4■2 NO2 in the gas phase and in liquid N2O4. The trajectory was initialized from an equilibrium distribution of all variables in liquid N2O4, exce
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d5b04b2c09c21258b93f4783a90d2216
https://doi.org/10.1063/1.466472
https://doi.org/10.1063/1.466472
Publikováno v:
The Journal of Chemical Physics. 99:3966-3975
In order to study the cation dependence of the ionic dynamics in molten nitrates, molecular dynamics simulations including vibrational degrees of freedom were carried out for molten LiNO3, NaNO3, and RbNO3. Coulomb pair potential with Born‐type rep
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c3c51336dc9efd4fba8529a533e30344
https://doi.org/10.1063/1.466143
https://doi.org/10.1063/1.466143
Publikováno v:
Bulletin of the Chemical Society of Japan. 66:400-413
An extended molecular mechanics calculation of thermodynamic quantities, structure parameters, infrared absorption spectra, and Raman spectra of normal fatty acids was carried out on the basis of t...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd374202de5112a35f622a6dbfa1e7ad
https://doi.org/10.1246/bcsj.66.400
https://doi.org/10.1246/bcsj.66.400