Kizashi Yamaguchi

发表

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model

Sandeep Sharma, Takashi Kawakami, Takahito Nakajima, 2018, J. Comput. Chem..

Biological approaches to artificial photosynthesis, fundamental processes and theoretical approaches: general discussion.

Hideki Hashimoto, Anthony Harriman, Can Li, 2017, Faraday discussions.

Third-order nonlinear optical responses of molecules in the intermediate and strong correlation regime: Variation of second hyperpolarizability in the bond dissociation

Satoru Yamada, Masayoshi Nakano, Kizashi Yamaguchi, 2004, J. Comput. Methods Sci. Eng..

Derivation of dynamic electric and magnetic response properties based on the quasienergy derivative method

Takao Kobayashi, Kizashi Yamaguchi, Kotoku Sasagane, 2006, J. Comput. Methods Sci. Eng..

Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.

Edith Botek, Masayoshi Nakano, Kizashi Yamaguchi, 2005, The Journal of chemical physics.

Ab Initio Molecular Orbital Studies of Singlet Oxygen Reactions of Olefins, Enol Ethers, and Enamines

Satoru Yamada, Kizashi Yamaguchi, Masamichi Nishino, 1996 .

Second Hyperpolarizability (γ) of Singlet Diradical System: Dependence of γ on the Diradical Character

Benoît Champagne, Koji Ohta, Edith Botek, 2005 .

A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems

Mitsutaka Okumura, Mitsuo Shoji, Kizashi Yamaguchi, 2006 .

Ab initio molecular orbital calculations of effective exchange integrals between transition metal ions

Tetsuya Tsunekawa, Kizashi Yamaguchi, K. Yamaguchi, 1988 .

Mechanism of exciton migration of dendritic molecular aggregate: a master equation approach including weak exciton-phonon coupling

Masayoshi Nakano, Kizashi Yamaguchi, M. Nakano, 2002 .

Ab Initio MO Calculations of Effective Exchange Integrals between Transition-Metal Ions via Oxygen Dianions: Nature of the Copper-Oxygen Bonds and Superconductivity

Kizashi Yamaguchi, Keiichiro Nasu, K. Nasu, 1987 .

QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II

Hiroshi Isobe, Mitsuo Shoji, Kizashi Yamaguchi, 2015 .

Spin contamination error in optimized geometry of singlet carbene ((1)A1) by broken-symmetry method.

Yasuyuki Nakanishi, Toru Matsui, Toru Saito, 2009, The journal of physical chemistry. A.

Effective exchange integrals for open-shell species by density functional methods

Hidemi Nagao, Kizashi Yamaguchi, Takashi Kawakami, 1994 .

Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed

Yasuyuki Nakanishi, Toru Matsui, Toru Saito, 2010 .

Static second hyperpolarizabilities γ of nitroxide radical and formaldehyde: evaluation of spatial contributions to γ by a hyperpolarizability density analysis

Masayoshi Nakano, Satoru Yamada, Kizashi Yamaguchi, 1996 .

Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimers, Tetramers, and Clusters

Kizashi Yamaguchi, Masamichi Nishino, K. Yamaguchi, 1997 .

Exciton migration dynamics in a dendritic molecule: quantum master equation approach using ab initio molecular orbital configuration interaction method.

Ryohei Kishi, Masayoshi Nakano, Satoru Yamada, 2004, The Journal of chemical physics.

A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals

Frank Jensen, Kendall N. Houk, Kizashi Yamaguchi, 1988 .

The interaction of neutral and charged Au clusters with O2, CO and H2

Mitsutaka Okumura, Kizashi Yamaguchi, Masatake Haruta, 2005 .

Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins

Yasuyuki Nakanishi, Toru Matsui, Toru Saito, 2009 .

Mapping of the Hot Spots for DNA Damage by One-Electron Oxidation: Efficacy of GG Doublets and GGG Triplets as a Trap in Long-Range Hole Migration

Hiroshi Sugiyama, Kizashi Yamaguchi, K. Nakatani, 1998 .

Distribution of odd electrons in ground-state molecules

Kazuo Takatsuka, Kizashi Yamaguchi, K. Takatsuka, 1978 .

An oxyl/oxo mechanism for oxygen-oxygen coupling in PSII revealed by an x-ray free-electron laser

Hiroshi Isobe, Kunio Hirata, Takashi Kumasaka, 2019, Science.

Structure–property relation in two-photon absorption for symmetric molecules involving diacetylene π-conjugated bridge

Koji Ohta, Kenji Kamada, Ryohei Kishi, 2004 .

Assignments of the Mössbauer spectra of an inorganic [8Fe–7S] complex based on the first-principle calculations

Toru Saito, Ryo Takeda, Shusuke Yamanaka, 2007 .