Hiromi Nakai - Dissemin

Papers authored by Hiromi Nakai

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2007 Keitaro Sodeyama, Hiroaki Nishizawa, Minoru Hoshino, Masato Kobayashi, Hiromi Nakai

Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM

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Ayako Nakata, Takeshi Baba, Hiromi Nakai

Theoretical Design of Monofunctional Psoralen Compounds in Photochemotherapy

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Tomoko Akama, Masato Kobayashi, Hiromi Nakai

Implementation of divide-and-conquer method including Hartree-Fock exchange interaction

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Masato Kobayashi, Yutaka Imamura, Hiromi Nakai

Alternative linear-scaling methodology for the second-order Mo̸ller-Plesset perturbation calculation based on the divide-and-conquer method

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Takuya Shimada, Amiko Tamaki, Hiromi Nakai

, Takayuki Homma

Molecular Orbital Study on the Oxidation Mechanism of Hydrazine and Hydroxylamine as Reducing Agents for Electroless Deposition Process

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Takuya Shimada, Hiromi Nakai

, Takayuki Homma

Density Functional Theory Study on the Reaction Mechanism of Reductants for Electroless Ag Deposition Process

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Minoru Hoshino, Yasuhiro Tsukamoto, Hiromi Nakai

Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory

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Yusuke Yamauchi, Kin-Ya Akiba, Hiromi Nakai

Theoretical Determination of Hypervalent Bond Energy of 10–S–3 Sulfurane Derivatives

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Hiromi Nakai

Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation

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Takao Otsuka, Hiromi Nakai

Wavelet transform analysis ofab initio molecular dynamics simulation: Application to core-excitation dynamics of BF3

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Yutaka Imamura, Takao Otsuka, Hiromi Nakai

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals

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Yoshifumi Shinzato, Yuki Saito, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba, Hiromi Nakai

New Expression of the Chemical Bond in Perovskite-Type Oxides

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2006 Kaito Miyamoto, Minoru Hoshino, Hiromi Nakai

Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory: Contribution of the First-Order Rovibration Coupling

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Takeshi Baba, Mari Takeuchi, Hiromi Nakai

Natural atomic orbital based energy density analysis: Implementation and applications

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Hiromi Nakai

, Yasuaki Kikuchi

Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface

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Keitaro Sodeyama, Kaito Miyamoto, Hiromi Nakai

Non-Born–Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method

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Masato Kobayashi, Hiromi Nakai

Implementation of Surján’s density matrix formulae for calculating second-order Møller–Plesset energy

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Yutaka Imamura, Hiromi Nakai

Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen–Baerends-type functionals

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Minoru Hoshino, Hiromi Nakai

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Mo̸ller-Plesset perturbation theory

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Ayako Nakata, Yutaka Imamura, Takao Otsuka, Hiromi Nakai

Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional

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Papers authored by Hiromi Nakai