Hiromi Nakai - Dissemin

All papers authored by Hiromi Nakai

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2022 Akinobu Nakada

, Ryuichi Miyakawa, Ren Itagaki, Kosaku Kato

, Chinami Takashima, Akinori Saeki

, Akira Yamakata

, Ryu Abe

, Hiromi Nakai

, Ho-Chol Chang

Photoexcited charge manipulation in conjugated polymers bearing a Ru(ii) complex catalyst for visible-light CO₂ reduction

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2021 Kota Murakami, Yuta Mizutani, Hiroshi Sampei, Atsushi Ishikawa

, Yuta Tanaka, Sasuga Hayashi, Sae Doi, Takuma Higo

, Hideaki Tsuneki, Hiromi Nakai

, Yasushi Sekine

Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO2(111) surface

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2020 Ryuya Sakai, Kota Murakami, Yuta Mizutani, Yuta Tanaka, Sasuga Hayashi, Atsushi Ishikawa

, Takuma Higo, Shuhei Ogo

, Hideaki Tsuneki, Hiromi Nakai

, Yasushi Sekine

Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field

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Kota Murakami, Shuhei Ogo

, Atsushi Ishikawa

, Yuna Takeno, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai

, Yasushi Sekine

Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion

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Kota Murakami, Yuta Tanaka, Sasuga Hayashi, Ryuya Sakai, Yudai Hisai, Yuta Mizutani, Atsushi Ishikawa

, Takuma Higo, Shuhei Ogo, Jeong Gil Seo, Hideaki Tsuneki, Hiromi Nakai

, Yasushi Sekine

Governing factors of supports of ammonia synthesis in an electric field found using density functional theory

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2018 Kota Murakami, Yuta Tanaka, Ryuya Sakai, Kenta Toko, Kazuharu Ito, Atsushi Ishikawa

, Takuma Higo, Tomohiro Yabe, Shuhei Ogo, Masatoshi Ikeda, Hideaki Tsuneki, Hiromi Nakai

, Yasushi Sekine

The important role of N2H formation energy for low-temperature ammonia synthesis in an electric field

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Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata

, Hiromi Nakai

Erratum: “Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density” [J. Chem. Phys. 148, 241705 (2018)]

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Masao Hayami, Junji Seino, Hiromi Nakai

Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum

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Shuhei Ogo

, Hideaki Nakatsubo, Kousei Iwasaki, Ayaka Sato, Kota Murakami, Tomohiro Yabe, Atsushi Ishikawa

, Hiromi Nakai

, Yasushi Sekine

Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field

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2017 Masahiko Nakano, Takeshi Yoshikawa, So Hirata, Junji Seino, Hiromi Nakai

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions

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Fumiko Deushi, Atsushi Ishikawa

, Hiromi Nakai

Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters

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Yasuhiro Ikabata, Hiromi Nakai

Decomposition of Effective Exchange Integrals of Radical Dimers Using Bond Energy Density Analysis

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Masahiko Nakano, Junji Seino, Hiromi Nakai

Universal formulation of second-order generalized Møller–Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian

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Yuya Nakajima, Junji Seino, Hiromi Nakai

Relativistic effect on enthalpy of formation for transition-metal complexes

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Masahiko Nakano, Ryota Nakamura, Junji Seino, Hiromi Nakai

Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (II): The restricted open-shell approach

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Masahiko Nakano, Junji Seino, Hiromi Nakai

Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (I): The unrestricted approach: NAKANO et al.

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2016 Masaki Okoshi, Yuki Yamada, Shinichi Komaba, Atsuo Yamada, Hiromi Nakai

Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions

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Hiromi Nakai

, Takeshi Yoshikawa, Yutaro Nonaka

Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

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Yuya Nakajima, Junji Seino, Masao Hayami, Hiromi Nakai

Relativistic frozen core potential scheme with relaxation of core electrons

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All papers authored by Hiromi Nakai