Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Kazuhide Mori"'
Publikováno v:
Journal of Computer Chemistry, Japan. 9:29-36
この論文は酸化チタン触媒活性中心の分子モデルを提唱し，このモデルが酸化チタン触媒作用の本質を表しているかについて，水分解反応のシミュレーションによって示す．分子モデル
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c64ef598cc87a9f010e5a020ff924dbb
https://doi.org/10.2477/jccj.h2130m
https://doi.org/10.2477/jccj.h2130m
Publikováno v:
Journal of Computer Chemistry, Japan. 9:43-46
The development of functional liposomes using phospholipid liposomes has been performed for some time; however, from the perspectives of efficiency and safety, it is important that the fusion or aggregation of liposomes be controlled and regulated. P
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::04bc000edf22a42548d05339fd94f25b
https://doi.org/10.2477/jccj.h2129m
https://doi.org/10.2477/jccj.h2129m
Autor:
Kazunari Suzuki, Kotoku Sasagane, Kotaro Ryuo, Kazuhide Mori, Masanori Tachikawa, Masashi Gotoh, Shinichiro Nakamura
Publikováno v:
International Journal of Quantum Chemistry. 105:225-231
We have presented the explicit formulas for first and second derivatives of A and B matrices, appearing in the random phase approximation (RPA), with the aid of Lagrangian technique. Owing to the 2n + 1 rule, the Lagrangian approach is more efficient
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::07d3bdd864aa9fd8299cb7bc46c6adfc
https://doi.org/10.1002/qua.20695
https://doi.org/10.1002/qua.20695
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 581:31-36
The one-dimensional symmetrical double-minimum potential is used as the vibrational tunneling splitting model in hydrogen-bonding systems. The vibrational eigenvalue and the system wave functions are calculated both by the Stormer–Levy finite diffe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf7af5f603928ce2dde5ee131f54444d
https://doi.org/10.1016/s0166-1280(01)00742-4
https://doi.org/10.1016/s0166-1280(01)00742-4
Publikováno v:
Surface Science. 438:47-57
We have recently proposed the dynamical extended molecular orbital (DEMO) method, which can be applied to the adsorption of light particles, such as positrons, muons, protons, deuterons, and tritrons, on an Si(111) surface, in order to explore theore
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::105e8cfd6773682bfee6de981c52b592
https://doi.org/10.1016/s0039-6028(99)00551-8
https://doi.org/10.1016/s0039-6028(99)00551-8
Autor:
Kazuhide Mori, Hiroshi Kagawa
Publikováno v:
The Journal of Physical Chemistry B. 103:7346-7352
We constructed a model structure of Mg−adenosine triphosphate (MgATP) and the surrounding portion of myosin by using the X-ray crystal structure of the myosin motor domain bound to the stable MgATP analogue, MgADP−BeFx, and by adding hydrogen ato
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::89e13572c4ff6cccaa4279ce166374c5
https://doi.org/10.1021/jp991117g
https://doi.org/10.1021/jp991117g
Publikováno v:
Molecular Physics. 96:1207-1215
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2ccf2b4eac1c754d9ae698dc99d10993
https://doi.org/10.1080/002689799164739
https://doi.org/10.1080/002689799164739
Publikováno v:
Molecular Physics. 96:1207-1215
The recently proposed dynamic extended molecular orbital (DEMO) method is applied to the HCl(H2O) n and DCl(H2O) n (n = 0–4) clusters in order to explore the isotope effect on their structures, wavefunctions, and energies, theoretically. Since the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4740576a2188a73900bfe1f5f0c84e79
https://doi.org/10.1080/00268979909483065
https://doi.org/10.1080/00268979909483065
Publikováno v:
International Journal of Quantum Chemistry. 75:497-510
The authors have proposed the fully variational molecular orbital (FVMO) method by which all parameters in the molecular orbitals are optimized under the variational principle. According to the fully variational treatment within the Hartree-Fock appr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9793bca7b0159e95363acb6f0390ec43
https://doi.org/10.1002/(sici)1097-461x(1999)75:4/5<497::aid-qua15>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1999)75:4/5<497::aid-qua15>3.0.co
Autor:
Kazuhide Mori, Kento Taneda
Publikováno v:
Chemical Physics Letters. 298:293-301
The full-variational optimization method at the SCF and MP2 levels is applied to a calculation of the intermolecular interaction energy of the helium dimer under an electrostatic field. The results under an external field show that the basis set supe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b075dd960b8fe871789db7aea087e7ff
https://doi.org/10.1016/s0009-2614(98)01193-2
https://doi.org/10.1016/s0009-2614(98)01193-2