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Gu, B.; Takahashi, Saburo*; Maekawa, Sadamichi
Physical Review B, 96(21), p.214423_1 - 214423_6, 2017/12
Times Cited Count：9 Percentile：42.75(Materials Science, Multidisciplinary)Herv
du Penhoat, M.-A.*; Kamol Ghose, K.*; Gaigeot, M.-P.*; Vuilleumier, R.*; Fujii, Kentaro; Yokoya, Akinari; Politis, M.-F.*
Physical Chemistry Chemical Physics, 17(48), p.32375 - 32383, 2015/12
Times Cited Count：8 Percentile：31.65(Chemistry, Physical)Chihara, Junzo*; Yamagiwa, Mitsuru
Progress of Theoretical Physics, 111(3), p.339 - 359, 2004/03
Times Cited Count：5 Percentile：37.3(Physics, Multidisciplinary)no abstracts in English
and its homologuesAnton, J.*; Hirata, Masaru; Fricke, B.*; Pershina, V.*
Chemical Physics Letters, 380(1-2), p.95 - 98, 2003/10
Times Cited Count：6 Percentile：18.14(Chemistry, Physical)We use the newly developed non collinear spin polarized density functional method to describe the tetrachlorides of element Rutherfordium (Rf) and its homologues. It is the first time that a real three-dimensional molecule is described with this method. Without any additional corrections (used so far for the atomic values) we get nearly complete agreement for all homologues and thus a good prediction for the unknown value for RfCl.
CHO
CH+HCO; Direct ab initio molecular dynamics studyKurosaki, Yuzuru; Yokoyama, Keiichi
Chemical Physics Letters, 371(5-6), p.568 - 575, 2003/04
Times Cited Count：31 Percentile：69.48(Chemistry, Physical)A total of 400 trajectories for the photodissociation, CHCHOCH+HCO, on the T
potential surface have been calculated using the direct ab initio molecular dynamics method at the UB3LYP/cc-pVDZ level of theory. It was predicted that the product CH is neither vibrationally nor rotationally excited and HCO is vibrationally not excited but rotationally excited. The averaged HCO rotational energy was calculated to be 1.1 kcal/mol, which is 15.1 % of the available energy, 7.3 kcal/mol. The present result agrees with experiment within just a few percent of the observed data.
and homologues in the framework of relativistic density functionaltheoryVarga, S.*; Fricke, B.*; Hirata, Masaru; Bastug, T.; Pershina, V.*; Frizsche, S.*
Journal of Chemical Physics, 104(27), p.6495 - 6498, 2000/06
no abstracts in English
Erkoc, S.*; Bastug, T.*; Hirata, Masaru; Tachimori, Shoichi
Chemical Physics Letters, 321(3-4), p.321 - 327, 2000/04
Times Cited Count：0 Percentile：0.01(Chemistry, Physical)no abstracts in English
Bastug, T.*; Erkoc, S.*; Hirata, Masaru; Tachimori, Shoichi
Physical Review A, 95(5), p.3690 - 3694, 1999/05
no abstracts in English
Erkoc, S.*; Bastug, T.*; Hirata, Masaru; Tachimori, Shoichi
Journal of the Physical Society of Japan, 68(2), p.440 - 445, 1999/02
no abstracts in English
; Chihara, Junzo
Molecular Simulation, 16, p.31 - 46, 1996/00
Times Cited Count：4 Percentile：17.31(Chemistry, Physical)no abstracts in English
Chihara, Junzo; *
Molecular Simulation, 12(3-6), p.187 - 195, 1994/00
Times Cited Count：3 Percentile：14.84(Chemistry, Physical)no abstracts in English
; Suzuki, Kazuya
Spectrochimica Acta, Part A, 50(6), p.1057 - 1063, 1994/00
no abstracts in English
Journal of Physical Chemistry, 97(9), p.1832 - 1834, 1993/00
Times Cited Count：10 Percentile：41.34(Chemistry, Physical)no abstracts in English
Spectrochimica Acta, Part A, 49(1), p.81 - 94, 1993/00
no abstracts in English
Journal of Physical Chemistry, 96(14), p.5825 - 5829, 1992/00
Times Cited Count：2 Percentile：11.73(Chemistry, Physical)no abstracts in English
Journal of Chemical Physics, 78(3), p.1414 - 1419, 1983/00
Times Cited Count：6 Percentile：28.89(Chemistry, Physical)no abstracts in English
Sakuma, Hiroshi*; Tachi, Yukio; Yotsuji, Kenji; Kawamura, Katsuyuki*
no journal, ,
Clay minerals are good adsorbents of many toxic elements of molecules in natural environment, because of their large surface areas and their high affinity to organic and inorganic materials. The adsorption sites of ions and molecules on the basal planes can be estimated by experiments and computer simulations based on the simple surface structure. While the adsorption of ions and molecules on the edge planes of clay minerals is poorly understood due to the absence of established model of the edge structures. In this study, the edge structures of montmorillonite were examined by the first-principles calculations based on the density functional theory. The effect of isomorphous substitution, layer charge, and positions of interlayer cations was evaluated for four different edge planes by calculating the surface energy. The acidity constant of the edges were calculated by an empirical method. We will discuss possible adsorption sites of cations on these edges.
Gu, B.
no journal, ,
