Hiromi Nakai - Dissemin

Papers authored by Hiromi Nakai

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2011 H. Hirate, M. Morinaga, H. Yukawa, H. Nakai

Atomization energy approach to the quantitative evaluation of catalytic activities of metal oxides during dehydrogenation of MgH2

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Takeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai

Linear-scaling divide-and-conquer second-order Møller-Plesset perturbation calculation for open-shell systems: Implementation and application

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Minoru Hoshino, Hiroaki Nishizawa, Hiromi Nakai

Rigorous non-Born-Oppenheimer theory: Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory

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Michio Katouda, Masato Kobayashi, Hiromi Nakai

, Shigeru Nagase

Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method.

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

Energy expression of the chemical bond between atoms in metal oxides

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Tsuguki Touma, Masato Kobayashi, Hiromi Nakai

Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

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Yasuhiro Ikabata, Yutaka Imamura, Hiromi Nakai

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

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Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional

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Hiroshi Hirate, Yuki Saito, Ippei Nakaya, Hiroshi Sawai, Hiroshi Yukawa, Masahiko Morinaga, Hiromi Nakai

Quantitative evaluation of catalytic effect of metal chlorides on the decomposition reaction of NaAlH4

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Masato Kobayashi, Tomotaka Kunisada, Tomoko Akama, Daisuke Sakura, Hiromi Nakai

Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: Exact formula and its approximate treatment

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Hiromi Nakai

Development of linear-scaling electronic-structure calculation based on divide-and-conquer approach

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Hiromi Nakai

, Masaki Okoshi, Teruo Atsumi, Yasuaki Kikuchi, Kin-Ya Akiba

Theoretical Design of Hexacoordinate Hypervalent Carbon Compounds by Analyzing Substituent Effects

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Hiromi Nakai

, Hideaki Ohashi, Yutaka Imamura, Yasuaki Kikuchi

Bond energy analysis revisited and designed toward a rigorous methodology

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Masato Kobayashi, Hiromi Nakai

Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation

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Masahiro Kunimoto, Takuya Shimada, Shuichi Odagiri, Hiromi Nakai

, Takayuki Homma

Density Functional Theory Analysis of Reaction Mechanism of Hypophosphite Ions on Metal Surfaces

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Masahiro Kunimoto, Hiromi Nakai

, Takayuki Homma

Density Functional Theory Analysis for Orbital Interaction between Hypophosphite Ions and Metal Surfaces

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Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory

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Hiromi Nakai

, Masato Kobayashi

Linear-scaling electronic structure calculation program based on divide-and-conquer method

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2010 Masato Kobayashi, Takeshi Yoshikawa, Hiromi Nakai

Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application

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Takeshi Sato, Hiromi Nakai

Local response dispersion method. II. Generalized multicenter interactions

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Papers authored by Hiromi Nakai