Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Akihito Takebe"'
Autor:
Koji Ohta, Akihito Takebe, Kazuki Kubota, Hideaki Takahashi, Takashi Kubo, Takuya Minami, Ryohei Kishi, Kenji Kamada, Masayoshi Nakano, Edith Botek, Hitoshi Fukui, Benoît Champagne
Publikováno v:
Chemical Physics Letters. 454:97-104
We investigate the longitudinal static second hyperpolarizability (γ) of open-shell singlet diphenalenyl radical dimer using the spin-unrestricted density functional theory method. This dimer is known to be a model unit of a slipped stacked linear c
Autor:
Koji Ohta, Masayoshi Nakano, Takashi Kubo, Edith Botek, Kenji Kamada, Ryohei Kishi, Masahito Nate, Hideaki Takahashi, Akihito Takebe, Benoît Champagne
Publikováno v:
Chemical Physics Letters. 451:111-115
The longitudinal static second hyperpolarizability ( γ ) has been investigated for models ( H 3 + and H 5 + ) open-shell singlet one-dimensional systems bearing a charged defect. Using various ab initio molecular orbital and density functional theor
Autor:
Shin-Ya Umezaki, Hideaki Takahashi, Masayoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate
Publikováno v:
Computing Letters. 3:251-256
We investigate the chain length dependences of static polarizabilities (α) and second hyperpolarizabilities (γ) for one-dimensional hydrogen (H)-bonded chains composed of formamide from the viewpoint of cooperative effect of H-bonds. The α and γ
Autor:
Masayoshi Nakano, Hideaki Takahashi, Masahito Nate, Edith Botek, Akihito Takebe, Ryohei Kishi, Koji Ohta, Kenji Kamada, Takashi Kubo, Benoît Champagne
Publikováno v:
Computing Letters. 3:333-338
We report a study on the static second hyperpolarizabilities (γ) of zethrenes using the UBHandHLYP hybrid density functional theory method. Though zethrenes were originally considered as closed-shell systems, the values of their diradical characters
Autor:
Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Suguru Ohta, Koji Ohta, Benoît Champagne, Masahito Nate, Akihito Takebe, Masayoshi Nakano, Edith Botek, Kenji Kamada
Publikováno v:
Journal of Chemical Theory and Computation. 3:1699-1707
Ab initio spin-flip configuration interaction (SF-CI) methods with the finite-field (FF) scheme are applied to the calculation of static second hyperpolarizabilities (γ) of several singlet diradical systems, i.e., the model H2 molecule under dissoci
Autor:
Shin Ichi Furukawa, Yasushi Morita, Benoît Champagne, Akihito Takebe, Suguru Ohta, Hideaki Takahashi, Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Edith Botek, Ryohei Kishi, Koji Ohta, Kazuhiro Nakasuji, Masahito Nate
Publikováno v:
Chemical Physics Letters. 432(4-6):473-479
We investigate the longitudinal static second hyperpolarizabilities ( γ ) of open-shell singlet one-dimensional systems. The intersite interaction effects on the average diradical character and size dependences of γ are examined using hydrogen chai
Autor:
Shin Ichi Furukawa, Hideaki Takahashi, Kazuhiro Nakasuji, Shin Ya Umezaki, Ryohei Kishi, Takashi Kubo, Suguru Ohta, Kizashi Yamaguchi, Koji Ohta, Yasushi Morita, Akihito Takebe, Masayoshi Nakano, Edith Botek, Nozomi Nakagawa, Benoît Champagne, Kenji Kamada
Publikováno v:
Chemical Physics Letters. 420:432-437
The static second hyperpolarizability (γ) of a singlet diradical system involving phenalenyl radicals linked with acetylene π-conjugated bridge, BPLE, is investigated as well as reference closed-shell systems, BPRY1 and BPRY2, by the hybrid density
Autor:
Masayoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoi^t Champagne, Edith Botek, Theodore E. Simos, George Maroulis, George Psihoyios, Ch. Tsitouras
The hybrid density functional theory calculations are applied to the elucidation of the relationship between the spin state and the second hyperpolarizabilities (γ) of diradical molecules, singlet and triplet zethrenes. The longitudinal γ values of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::28d2d77f11c97549955c95f270c976a9
https://researchportal.unamur.be/en/publications/9ccc985c-d54c-42a9-a0cf-647d3d5248ef
https://researchportal.unamur.be/en/publications/9ccc985c-d54c-42a9-a0cf-647d3d5248ef
Autor:
Takashi Kubo, Masayoshi Nakano, Edith Botek, Masahito Nate, Kazuhiro Nakasuji, Suguru Ohta, Yasushi Morita, Akihito Takebe, Kenji Kamada, Hideaki Takahashi, Benoît Champagne, Nozomi Nakagawa, Ryohei Kishi, Koji Ohta, Shin Ya Umezaki, Shin Ichi Furukawa, Kizashi Yamaguchi
Publikováno v:
The journal of physical chemistry. A. 111(18)
We have investigated the static second hyperpolarizabilities (gamma) of the singlet diradical systems with intermediate diradical character involving phenalenyl radicals connected by acetylene and vinylene pi-conjugated linkers, 1 and 2, using the hy
Autor:
Masayoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoi^t Champagne, Edith Botek, Theodore E. Simos, George Maroulis
Publikováno v:
AIP Conference Proceedings.
The static second hyperpolarizabilities (γ) of 1,3-dipole molecules in singlet states are investigated using various ab initio molecular orbital (MO) electron correlation methods and density functional theory (DFT) methods with extended basis sets.