Zobrazeno 1 - 10
of 110
pro vyhledávání: '"Tomoshige Nitta"'
Autor:
Shin Ichi Furukawa, Tsukasa Yoshihara, Naoki Aoyama, Masayoshi Nakano, Hideaki Takahashi, Tomoshige Nitta
Publikováno v:
Fluid Phase Equilibria. 257:212-216
Two types of molecular simulation techniques have been utilized to investigate adsorption of methanol/water mixtures in a mesoporous silica with a hydrophobic pore surface: the NVT-ensemble Molecular Dynamics method with the melt-quench algorithm for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::043a512e77703cce7059cbe0afdf3c64
https://doi.org/10.1016/j.fluid.2007.01.039
https://doi.org/10.1016/j.fluid.2007.01.039
Autor:
Masayoshi Nakano, Tomoshige Nitta, Ken ichiro Yonemori, Shin Ichi Furukawa, Hideaki Takahashi, Atsushi Takitani
Publikováno v:
Fluid Phase Equilibria. 257:190-194
In order to make clear the relationship between the pore structure and the diffusivity, we have carried out permeation simulations of pure gases through simple model membranes by using the external-field non-equilibrium molecular dynamics method. As
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a3424d120db639b95820ce58c49860ab
https://doi.org/10.1016/j.fluid.2007.01.030
https://doi.org/10.1016/j.fluid.2007.01.030
Autor:
Satoru Yamada, Hideaki Takahashi, Tomoshige Nitta, Kizashi Yamaguchi, Shin-ichi Furukawa, Suguru Ohta, Ryohei Kishi, Masayoshi Nakano
Publikováno v:
Synthetic Metals. 156:375-378
We investigate the static second hyperpolarizabilities ( γ ) of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using the ab initio molecular orbital (MO) method. The cationic radical states of these systems (TTF + and TTP + ) are expected to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aab2d2acf4e83f794dfd843eea010890
https://doi.org/10.1016/j.synthmet.2005.12.016
https://doi.org/10.1016/j.synthmet.2005.12.016
Autor:
Shin Ichi Furukawa, Toshihiro Nishiumi, Naoki Aoyama, Masayoshi Nakano, Tomoshige Nitta, Hideaki Takahashi
Publikováno v:
KAGAKU KOGAKU RONBUNSHU. 32:18-24
1次元細孔をもつメソポーラスシリカへのメタノール／水混合ガスの吸着に対する表面修飾の効果を調べるために，（1）融解／冷却アルゴリズムを導入した分子動力学法を用いて，親水
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d421381bdcc211297b67e2c7ce36686f
https://doi.org/10.1252/kakoronbunshu.32.18
https://doi.org/10.1252/kakoronbunshu.32.18
Autor:
Benoît Champagne, Kazuya Yamaguchi, Tomoshige Nitta, Masayoshi Nakano, Edith Botek, Ryohei Kishi
Publikováno v:
Synthetic Metals. 154(1-3):309-312
The second hyperpolarizabilities (γ) for three spin states (doublet, quartet and sextet) of π-conjugated molecules with a charged defect are investigated as a model of novel spin- and charge- modulated nonlinear optical systems. It turns out from t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd69b63eb9f214c81b5e4c64d489415a
https://researchportal.unamur.be/en/publications/c822efcd-b531-4d29-bf6e-3aa39b061189
https://researchportal.unamur.be/en/publications/c822efcd-b531-4d29-bf6e-3aa39b061189
Publikováno v:
Journal of Theoretical and Computational Chemistry. :867-882
We have developed a novel quantum mechanical/molecular mechanical (QM/MM) code based on the real-space grids in order to realize high parallel efficiency. The details of the methodology and its parallel implementation have been presented. We have com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bdce5f82ce0d0af0c9dd30c6cf09ca14
https://doi.org/10.1142/s0219633605001799
https://doi.org/10.1142/s0219633605001799
Autor:
Satoru Yamada, Tomoshige Nitta, Ryohei Kishi, Koji Ohta, Kazuya Yamaguchi, Kenji Kamada, Masayoshi Nakano
Publikováno v:
Synthetic Metals. 154:181-184
Two-photon absorption (TPA) properties of symmetric molecular systems composed of charged groups linked with a π -conjugated bridge are investigated using the time-dependent perturbation theory with the single and double excitation CI method in the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f88ad9b319d80bbd8968dc3ac53465e1
https://doi.org/10.1016/j.synthmet.2005.07.046
https://doi.org/10.1016/j.synthmet.2005.07.046
Autor:
Ryohei Kishi, Kizashi Yamaguchi, Tomoshige Nitta, Olivier Quinet, Masayoshi Nakano, Edith Botek, Benoıˆt Champagne
Publikováno v:
Chemical Physics Letters. 407(4-6):372-378
The Lowdin spin projection technique has been applied to the calculation of the polarizability ( α ) and second hyperpolarizability ( γ ) of polyacetylene (PA) chains bearing neutral soliton or charged polaron defects. For both types of systems, α
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2befba60c74d3ebab5ea890be4755fd2
https://doi.org/10.1016/j.cplett.2005.03.092
https://doi.org/10.1016/j.cplett.2005.03.092
Autor:
Ryohei Kishi, Benoît Champagne, Tomoshige Nitta, Masayoshi Nakano, Edith Botek, Kizashi Yamaguchi
Publikováno v:
International Journal of Quantum Chemistry. 102(5 SPEC):702-710
In a previous paper we found that the cofacial intermolecular π-π orbital interaction in stacking dimers significantly changes the longitudinal second hyperpolarizability (γ) of the isolated monomer. On the basis of this result, we investigate the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87e6ce4c66f322fd118c14e743964978
https://doi.org/10.1002/qua.20378
https://doi.org/10.1002/qua.20378
Publikováno v:
Journal of Luminescence. 111:359-366
The directional energy transport, i.e. exciton migration, in nanostar dendritic systems composed of two-state monomer units is studied using a quantum master equation approach. We examine the effects of the variation in the excitation energy of the m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1793a0e9c62bd26072b41230dcaa2732
https://doi.org/10.1016/j.jlumin.2004.10.016
https://doi.org/10.1016/j.jlumin.2004.10.016