Zobrazeno 1 - 10
of 228
pro vyhledávání: '"Katsunosuke Machida"'
Autor:
Pavel Hobza
Publikováno v:
Angewandte Chemie International Edition. 40:2548-2549
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d1120fabc61f8d807c5ef16005b79aa
https://doi.org/10.1002/1521-3773(20010702)40:13<2548::aid-anie22222548>3.0.co
https://doi.org/10.1002/1521-3773(20010702)40:13<2548::aid-anie22222548>3.0.co
Autor:
Pavel Hobza
Publikováno v:
Angewandte Chemie. 113:2790-2790
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::02202a21b7b30019d42f2d05d687b9ae
https://doi.org/10.1002/1521-3757(20010716)113:14<2790::aid-ange11112790>3.0.co
https://doi.org/10.1002/1521-3757(20010716)113:14<2790::aid-ange11112790>3.0.co
Autor:
Hobza, Pavel
Publikováno v:
Angewandte Chemie. International Edition; July 2, 2001, Vol. 40 Issue: 13 p2548-2549, 2p
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