兼担
-
理工学術院 大学院先進理工学研究科
-
附属機関・学校 グローバルエデュケーションセンター
2022/06/27 更新
理工学術院 大学院先進理工学研究科
附属機関・学校 グローバルエデュケーションセンター
理工学術院総合研究所 兼任研究員
京都大学 大学院工学研究科 合成化学専攻
博士後期課程
京都大学 工学研究科 合成化学
京都大学 工学研究科 合成化学
京都大学 大学院工学研究科 分子工学専攻
博士後期課程(転専攻)
京都大学 大学院工学研究科 分子工学専攻
修士課程
京都大学 工学部 化学工学科
京都大学 博士(工学)
Doctor(Engineering)
自然科学研究機構 分子科学研究所 理論・計算分子科学研究領域 客員教授(兼任)
早稲田大学先進理工学部化学・生命化学科 教授
東京工業大学 資源研究所 非常勤講師 (兼任)
早稲田大学理工学部化学科 教授
理化学研究所 共同研究員 (兼任)
早稲田大学理工学部化学科 助教授
ライス大学化学科 客員教授 (兼任)
早稲田大学理工学部化学科 専任講師
京都大学工学部合成化学科 助手
理論化学会
理論・計算化学者アジア・環太平洋連合
理論化学者世界連合
アメリカ化学会
アメリカ物理学会
ナノ学会
日本触媒学会
日本コンピューター化学会
分子科学会
日本化学会
基礎物理化学
An Air‐ and Water‐Stable B4N4‐Heteropentalene Serving as a Host Material for a Phosphorescent OLED
Junki Kashida, Yoshiaki Shoji, Yasuhiro Ikabata, Hideo Taka, Hayato Sakai, Taku Hasobe, Hiromi Nakai, Takanori Fukushima
Angewandte Chemie International Edition 2021年08月
Yoshifumi Nishimura, Hiromi Nakai
Chemistry Letters 50 ( 8 ) 1546 - 1550 2021年08月
An Element‐Substituted Cyclobutadiene Exhibiting High‐Energy Blue Phosphorescence
Yoshiaki Shoji, Yasuhiro Ikabata, Ivan Rhyzhii, Rabia Ayub, Ouissam El Bakouri, Taiga Sato, Qi Wang, Tomoaki Miura, Buddhika S. B. Karunathilaka, Youichi Tsuchiya, Chihaya Adachi, Henrik Ottosson, Hiromi Nakai, Tadaaki Ikoma, Takanori Fukushima
Angewandte Chemie International Edition 2021年06月
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
The Journal of Chemical Physics 154 ( 21 ) 214101 - 214101 2021年06月
Is Oxygen Diffusion Faster in Bulk CeO2 or on a (111)-CeO2 Surface? A Theoretical Study
Aditya Wibawa Sakti, Chien-Pin Chou, Yoshifumi Nishimura, Hiromi Nakai
Chemistry Letters 50 ( 4 ) 568 - 571 2021年04月
Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO<inf>2</inf>(111) surface
Kota Murakami, Yuta Mizutani, Hiroshi Sampei, Atsushi Ishikawa, Yuta Tanaka, Sasuga Hayashi, Sae Doi, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine
Physical Chemistry Chemical Physics 23 ( 8 ) 4509 - 4516 2021年02月
Effects of A-site composition of perovskite (Sr<inf>1−x</inf>Ba<inf>x</inf>ZrO<inf>3</inf>) oxides on H atom adsorption, migration, and reaction
Yuta Tanaka, Kota Murakami, Sae Doi, Kazuharu Ito, Koki Saegusa, Yuta Mizutani, Sasuga Hayashi, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine
RSC Advances 11 ( 13 ) 7621 - 7626 2021年02月
Hiroki Uratani, Takeshi Yoshikawa, Hiromi Nakai
Journal of Chemical Theory and Computation 2021年02月
Picture-change correction in relativistic density functional theory
Yasuhiro Ikabata, Hiromi Nakai
Physical Chemistry Chemical Physics 2021年
Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube
Ken-ichi Otake, Kazuya Otsubo, Tokutaro Komatsu, Shun Dekura, Jared M. Taylor, Ryuichi Ikeda, Kunihisa Sugimoto, Akihiko Fujiwara, Chien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai, Hiroshi Kitagawa
Nature Communications 11 ( 1 ) 843 2020年12月 [査読有り]
Hiroki Uratani, Toshiki Morioka, Takeshi Yoshikawa, Hiromi Nakai
Journal of Chemical Theory and Computation 2020年11月
Machine-learned electron correlation model based on frozen core approximation
Yasuhiro Ikabata, Ryo Fujisawa, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 153 ( 18 ) 2020年11月
Hydroxide Ion Carrier for Proton Pumps in Bacteriorhodopsin: Primary Proton Transfer
Junichi Ono, Minori Imai, Yoshifumi Nishimura, Hiromi Nakai
JOURNAL OF PHYSICAL CHEMISTRY B 124 ( 39 ) 8524 - 8539 2020年10月
Yoshifumi Nishimura, Hiromi Nakai
Journal of Computational Chemistry 41 ( 19 ) 1759 - 1772 2020年07月 [査読有り]
Solvent Selection Scheme Using Machine Learning Based on Physicochemical Description of Solvent Molecules: Application to Cyclic Organometallic Reaction
Mikito Fujinami, Hiroki Maekawara, Ryota Isshiki, Junji Seino, Junichiro Yamaguchi, Hiromi Nakai
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 93 ( 7 ) 841 - 845 2020年07月
Weighted histogram analysis method for multiple short-time metadynamics simulations
Junichi Ono, Hiromi Nakai
Chemical Physics Letters 751 137384 - 137384 2020年07月 [査読有り]
The important role of N<inf>2</inf>H formation energy for low-temperature ammonia synthesis in an electric field
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
Catalysis Today 351 119 - 124 2020年07月 [査読有り]
Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems
Takeshi Yoshikawa, Toshiki Doi, Hiromi Nakai
The Journal of Chemical Physics 2020年06月 [査読有り]
Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications
Mayu Inamori, Takeshi Yoshikawa, Yasuhiro Ikabata, Yoshifumi Nishimura, Hiromi Nakai
Journal of Computational Chemistry 41 ( 16 ) 1538 - 1548 2020年06月 [査読有り]
Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations
Hiroki Uratani, Hiromi Nakai
The Journal of Chemical Physics 152 ( 22 ) 224109 - 224109 2020年06月 [査読有り]
Relativistic local hybrid functionals and their impact on 1s core orbital energies
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
The Journal of Chemical Physics 152 ( 21 ) 214103 - 214103 2020年06月 [査読有り]
Simulating the Coupled Structural–Electronic Dynamics of Photoexcited Lead Iodide Perovskites
Hiroki Uratani, Hiromi Nakai
The Journal of Physical Chemistry Letters 11 ( 11 ) 4448 - 4455 2020年06月 [査読有り]
Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential
Mikito Fujinami, Ryo Kageyama, Junji Seino, Yasuhiro Ikabata, Hiromi Nakai
Chemical Physics Letters 748 137358 - 137358 2020年06月 [査読有り]
Catalytic Dehydrogenation of Ethane over Doped Perovskite via the Mars-van Krevelen Mechanism
Kenta Toko, Kazuharu Ito, Hikaru Saito, Yukiko Hosono, Kota Murakami, Satoshi Misaki, Takuma Higo, Shuhei Ogo, Hideaki Tsuneki, Shun Maeda, Kunihide Hashimoto, Hiromi Nakai, Yasushi Sekine
Journal of Physical Chemistry C 124 ( 19 ) 10462 - 10469 2020年05月 [査読有り]
Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method
Mayu Inamori, Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai
The Journal of Chemical Physics 2020年04月 [査読有り]
Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method
Nana Komoto, Takeshi Yoshikawa, Yoshifumi Nishimura, Hiromi Nakai
Journal of Chemical Theory and Computation 2020年04月 [査読有り]
Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface
Aditya W. Sakti, Chien-Pin Chou, Hiromi Nakai
ACS Omega 2020年03月 [査読有り]
Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field
Ryuya Sakai, Kota Murakami, Yuta Mizutani, Yuta Tanaka, Sasuga Hayashi, Atsushi Ishikawa, Takuma Higo, Shuhei Ogo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine
ACS Omega 2020年03月 [査読有り]
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai
WIREs Computational Molecular Science 2020年01月 [査読有り]
Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method
Takeshi Yoshikawa, Jyunya Yoshihara, Hiromi Nakai
The Journal of Chemical Physics 2020年01月 [査読有り]
Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion
Kota Murakami, Shuhei Ogo, Atsushi Ishikawa, Yuna Takeno, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine
The Journal of Chemical Physics 2020年01月 [査読有り]
Quantum Chemical Reaction Prediction Method Based on Machine Learning
Fujinami Mikito, Seino Junji, Nakai Hiromi
Bulletin of the Chemical Society of Japan in press 2020年 [査読有り]
Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite
Hiroki Uratani, Chien-Pin Chou, Hiromi Nakai
Physical Chemistry Chemical Physics 2020年 [査読有り]
Cover Image, Volume 10, Issue 1
Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai
WIREs Computational Molecular Science 10 ( 1 ) 2020年01月 [査読有り]
GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding
Takeshi Yoshikawa, Nana Komoto, Yoshifumi Nishimura, Hiromi Nakai
Journal of Computational Chemistry 2019年12月 [査読有り]
Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
The Journal of Chemical Physics 2019年11月 [査読有り]
Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves
Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
Chemical Physics Letters 734 136732 - 136732 2019年11月 [査読有り]
Sodium‐ and Potassium‐Hydrate Melts Containing Asymmetric Imide Anions for High‐Voltage Aqueous Batteries
Qifeng Zheng, Shota Miura, Kasumi Miyazaki, Seongjae Ko, Eriko Watanabe, Masaki Okoshi, Chien‐Pin Chou, Yoshifumi Nishimura, Hiromi Nakai, Takeshi Kamiya, Tsunetoshi Honda, Jun Akikusa, Yuki Yamada, Atsuo Yamada
Angewandte Chemie 131 ( 40 ) 14340 - 14345 2019年10月 [査読有り]
五十幡 康弘, 吉川 武司, 中井 浩巳
Journal of Computer Chemistry, Japan 18 ( 3 ) A6 - A11 2019年10月 [査読有り]
カチオン性イリジウム触媒を用いた均一系触媒反応における相対論効果
髙島 千波, 五十幡 康弘, 栗田 久樹, 高野 秀明, 柴田 高範, 中井 浩巳
Journal of Computer Chemistry, Japan 18 ( 3 ) 136 - 138 2019年10月 [査読有り]
Sodium‐ and Potassium‐Hydrate Melts Containing Asymmetric Imide Anions for High‐Voltage Aqueous Batteries
Qifeng Zheng, Shota Miura, Kasumi Miyazaki, Seongjae Ko, Eriko Watanabe, Masaki Okoshi, Chien‐Pin Chou, Yoshifumi Nishimura, Hiromi Nakai, Takeshi Kamiya, Tsunetoshi Honda, Jun Akikusa, Yuki Yamada, Atsuo Yamada
Angewandte Chemie International Edition 58 ( 40 ) 14202 - 14207 2019年10月 [査読有り]
Bond Energy Density Analysis Combined with Informatics Technique
Hiromi Nakai, Junji Seino, Kairi Nakamura
The Journal of Physical Chemistry A 2019年09月 [査読有り]
Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
Journal of Chemical Theory and Computation 2019年09月 [査読有り]
Governing factors of supports of ammonia synthesis in an electric field found using density functional theory
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
Journal of Chemical Physics 151 ( 6 ) 2019年08月 [査読有り]
Takahiro Hirai, Masaki Okoshi, Atsushi Ishikawa, Hiromi Nakai
Surface Science 686 58 2019年08月 [査読有り]
分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法による表面反応シミュレーション:Pt(111)表面上のプロトン拡散
中井 浩巳, 西村 好史, Aditya Wibawa Sakti, Tanabat Mudchimo, 周 建斌
表面と真空 62 ( 8 ) 486 - 491 2019年08月 [査読有り]
Machine-learned electron correlation model based on correlation energy density at complete basis set limit
Takuro Nudejima, Yasuhiro Ikabata, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
The Journal of Chemical Physics 2019年07月 [査読有り]
Reversible Sodium Metal Electrodes: Is Fluorine an Essential Interphasial Component?
Kyosuke Doi, Yuki Yamada, Masaki Okoshi, Junichi Ono, Chien‐Pin Chou, Hiromi Nakai, Atsuo Yamada
Angewandte Chemie 58 ( 24 ) 8024 - 8028 2019年06月 [査読有り]
D cdftbmd : Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations
Yoshifumi Nishimura, Hiromi Nakai
Journal of Computational Chemistry 40 ( 15 ) 1538 - 1549 2019年06月 [査読有り]
Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems
Takeshi Yoshikawa, Toshiki Doi, Hiromi Nakai
Chemical Physics Letters 725 18 - 23 2019年06月 [査読有り]
Virtual Reaction Condition Optimization based on Machine Learning for a Small Number of Experiments in High-dimensional Continuous and Discrete Variables
Chemistry Letters 48 ( 8 ) 961 - 964 2019年05月 [査読有り]
Extension and acceleration of relativistic density functional theory based on transformed density operator
Yasuhiro Ikabata, Takuro Oyama, Masao Hayami, Junji Seino, Hiromi Nakai
The Journal of Chemical Physics 2019年04月 [査読有り]
Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method
Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Yoshifumi Nishimura, Hiromi Nakai
Journal of Chemical Theory and Computation 2019年03月 [査読有り]
First-principle study of the oxidation mechanism of formaldehyde and hypophosphite for copper and nickel electroless deposition process
Y. Onabuta, M. Kunimoto, H. Nakai, T. Homma
Electrochim. Acta 307 536 - 542 2019年 [査読有り]
分割統治法に基づく有限温度型単参照静的相関手法
土井 俊輝, 吉川 武司, 中井 浩巳
Journal of Computer Chemistry, Japan 17 ( 5 ) 212 - 214 2018年12月 [査読有り]
Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery
Chien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai
The Chemical Record 19 ( 4 ) 746 - 757 2018年11月 [査読有り]
ポテンシャルエネルギー曲面の交差構造に関する理論的研究
稲森 真由, 五十幡 康弘, 王 祺, 中井 浩巳
Journal of Computer Chemistry, Japan 17 ( 3 ) 124 - 126 2018年10月 [査読有り]
RAQET: Large-Scale Two-Component Relativistic Quantum Chemistry Program Package
Masao Hayami, Junji Seino, Yuya Nakajima, Masahiko Nakano, Yasuhiro Ikabata, Takeshi Yoshikawa, Takuro Oyama, Kenta Hiraga, So Hirata, Hiromi Nakai
Journal of Computational Chemistry 39 ( 27 ) 2333 - 2344 2018年09月 [査読有り]
Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density
Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
Journal of Chemical Physics 148 ( 24 ) 2018年06月 [査読有り]
Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density
Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
The Journal of Chemical Physics 148 241705 2018年06月 [査読有り]
Spectroscopic and Computational Analyses of Liquid–Liquid Interfacial Reaction Mechanism of Boric Acid Esterification with 2,2,4-Trimethyl-1,3-pentanediol in Boron Extraction Processes
Masahiro Kunimoto, Dieter Bothe, Risa Tamura, Takahiro Oyanagi, Yasuhiro Fukunaka, Hiromi Nakai, Takayuki Homma
The Journal of Physical Chemistry C 2018年05月 [査読有り]
Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model
Moto Tarumi, Hiromi Nakai
Chemical Physics Letters 700 149 - 155 2018年05月 [査読有り]
Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation
Yasuhiro Ikabata, Risa Aiba, Toru Iwanade, Hiroaki Nishizawa, Feng Wang, Hiromi Nakai
Journal of Chemical Physics 148 ( 18 ) 2018年05月 [査読有り]
Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation
Yasuhiro Ikabata, Risa Aiba, Toru Iwanade, Hiroaki Nishizawa, Feng Wang, Hiromi Nakai
The Journal of Chemical Physics 148 184110 2018年05月 [査読有り]
Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant
Masao Hayami, Junji Seino, Hiromi Nakai
Journal of Chemical Physics 148 ( 11 ) 2018年03月 [査読有り]
Development of the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method for Photoreceptor Protein
Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Hiromi Nakai
JOURNAL OF COMPUTER CHEMISTRY-JAPAN 17 ( 3 ) 127 - 129 2018年
西村好史, 吉川武司, 中井浩巳
Journal of Computer Chemistry, Japan 17 ( 5 ) A21 - A27 2018年 [査読有り]
Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume
Predrag S. Krstic, Longtao Han, Stephan Irle, Hiromi Nakai
Chemical Science 9 ( 15 ) 3803 - 3819 2018年 [査読有り]
Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries
Masaki Okoshi, Chien-Pin Chou, Hiromi Nakai
The Journal of Physical Chemistry B 2018年 [査読有り]
Fractional-occupation-number based divide-and-conquer coupled-cluster theory
Takeshi Yoshikawa, Hiromi Nakai
Chemical Physics Letters 712 184 - 189 2018年 [査読有り]
Theoretical investigation on structural effects of Pt–Mn catalyst on activity and selectivity for methylcyclohexane dehydrogenation
Shota Manabe, Tomohiro Yabe, Atsushi Nakano, Satoshi Nagatake, Takuma Higo, Shuhei Ogo, Hiromi Nakai, Yasushi Sekine
Chemical Physics Letters 711 73 - 76 2018年 [査読有り]
Erratum: “Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density” [J. Chem. Phys. 148, 241705 (2018)]
Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
The Journal of Chemical Physics 149 ( 7 ) 079901 - 079901 2018年 [査読有り]
Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum
Masao Hayami, Junji Seino, Hiromi Nakai
International Journal of Quantum Chemistry 118 ( 16 ) 2018年 [査読有り]
Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study
Hiromi Nakai, Mayu Inamori, Yasuhiro Ikabata, Qi Wang
The Journal of Physical Chemistry A 2018年 [査読有り]
Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis
Atsushi Ishikawa, Toshiki Doi, Hiromi Nakai
Journal of Catalysis 357 213 - 222 2018年01月
Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field
Shuhei Ogo, Hideaki Nakatsubo, Kousei Iwasaki, Ayaka Sato, Kota Murakami, Tomohiro Yabe, Atsushi Ishikawa, Hiromi Nakai, Yasushi Sekine
The Journal of Physical Chemistry C 122 ( 4 ) 2089 - 2096 2018年 [査読有り]
ジブチルヒドロキシトルエンにおける遠赤外吸収 ~測定と量子化学計算によるスペクトル同定~
遠藤滉士, 香西拓哉, 吉川武司, 中井浩巳, 大木義路
電気学会誘電・絶縁材料研究会資料 DEI ( 17 ) 23 - 28 2017年12月 [査読有り]
Errata: Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiroshi Sato, Hiromi Nakai
Bulletin of the Chemical Society of Japan 91 ( 2 ) 318 - 318 2017年11月 [査読有り]
Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiroshi Sato, Hiromi Nakai
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 90 ( 11 ) 1230 - 1235 2017年11月 [査読有り]
Near-infrared Absorption of π-Stacking Columns Composed of Trioxotriangulene Neutral Radicals
Ikabata, Y, Wang, Q, Yoshikawa, T, Ueda, A, Murata, T, Kariyazono, K, Moriguchi, M, Okamoto, H, Morita, Y, Nakai, H
npj Quantum Mater. 2 ( 1 ) 27 - 27 2017年
Electrocatalytic synthesis of ammonia by surface proton hopping
Chemical Science 8 ( 8 ) 5434 - 5439 2017年 [査読有り]
Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions
Okoshi, Masaki, Yamada, Yuki, Komaba, Shinichi, Yamada, Atsuo, Nakai, Hiromi
Journal of the Electrochemical Society 164 ( 2 ) 2017年 [査読有り]
Systematic Investigation of the Thermodynamic Properties of Amine Solvents for CO2 Chemical Absorption Using the Cluster-Continuum Model
Teranishi, Kei, Ishikawa, Atsushi, Sato, Hiroshi, Nakai, Hiromi
Bulletin of the Chemical Society of Japan 90 ( 4 ) 2017年 [査読有り]
調和溶媒和モデル(HSM)を用いた 凝縮系の自由エネルギー計算
中井 浩巳
Journal of Computer Chemistry, Japan 16 ( 4 ) 83 - 88 2017年
Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water
Sakti, Aditya Wibawa, Nishimura, Yoshifumi, Nakai, Hiromi
Journal of Physical Chemistry B 121 ( 6 ) 1362 - 1371 2017年 [査読有り]
Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method
Oyama, Takuro, Ikabata, Yasuhiro, Seino, Junji, Nakai, Hiromi
Chemical Physics Letters 680 37 - 43 2017年 [査読有り]
Universal formulation of second-order generalized MØller–Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian
Nakano, Masahiko, Seino, Junji, Nakai, Hiromi, Nakai, Hiromi, Nakai, Hiromi, Nakai, Hiromi
Chemical Physics Letters 675 137 - 144 2017年 [査読有り]
Efficient Pole-Search Algorithm for Dynamic Polarizability: Toward Alternative Excited-State Calculation for Large Systems
Nakai, Hiromi, Yoshikawa, Takeshi, Nonaka, Yutaro
Journal of Computational Chemistry 38 ( 1 ) 7 - 14 2017年 [査読有り]
Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules
Shoji, Yoshiaki, Ikabata, Yasuhiro, Wang, Qi, Nemoto, Daisuke, Sakamoto, Atsushi, Tanaka, Naoki, Seino, Junji, Nakai, Hiromi, Fukushima, Takanori
Journal of the American Chemical Society 139 ( 7 ) 2728 - 2733 2017年 [査読有り]
Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level
Nakai, Hiromi, Yoshikawa, Takeshi
Journal of Chemical Physics 146 ( 12 ) 124123 - 124123 2017年 [査読有り]
Relativistic effect on enthalpy of formation for transition-metal complexes
Nakajima, Yuya, Seino, Junji, Nakai, Hiromi
Chemical Physics Letters 673 24 - 29 2017年 [査読有り]
Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (II): The restricted open-shell approach
Nakano, Masahiko, Nakamura, Ryota, Seino, Junji, Nakai, Hiromi, Nakai, Hiromi, Nakai, Hiromi, Nakai, Hiromi
International Journal of Quantum Chemistry 117 ( 10 ) 2017年 [査読有り]
Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (I): The unrestricted approach
Nakano, Masahiko, Seino, Junji, Nakai, Hiromi, Nakai, Hiromi, Nakai, Hiromi, Nakai, Hiromi
International Journal of Quantum Chemistry 117 ( 10 ) 2017年 [査読有り]
Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters
Fumiko Deushi, Atsushi Ishikawa, Hiromi Nakai
The Journal of Physical Chemistry C 121 ( 28 ) 15272 - 15281 2017年 [査読有り]
Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions
Masahiko Nakano, Takeshi Yoshikawa, So Hirata, Junji Seino, Hiromi Nakai
Journal of Computational Chemistry 38 ( 29 ) 2520 - 2527 2017年 [査読有り]
Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai
Journal of Chemical Theory and Computation 14 ( 1 ) 351 - 356 2017年 [査読有り]
Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases
Aditya Wibawa Sakti, Yoshifumi Nishimura, Chien-Pin Chou, Hiromi Nakai
The Journal of Physical Chemistry A 122 ( 1 ) 33 - 40 2017年 [査読有り]
Parallel implementation of efficient charge–charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations
Nishimura, Yoshifumi, Nakai, Hiromi, Nakai, Hiromi, Nakai, Hiromi, Nakai, Hiromi
Journal of Computational Chemistry 39 ( 2 ) 105 - 116 2017年 [査読有り]
核・電子軌道法における原子核軌道エネルギーと プロトン束縛エネルギー計算
五十幡 康弘, 中井 浩巳
Journal of Computer Chemistry, Japan 15 ( 5 ) 148 - 154 2016年12月 [査読有り]
The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies.
Yusuke Tsukamoto, Yasuhiro Ikabata, Jonathan Romero, Andrés Reyes, Hiromi Nakai
Physical Chemistry Chemical Physics 18 ( 39 ) 27422 - 27431 2016年10月 [査読有り]
Relativistic frozen core potential scheme with relaxation of core electrons
Yuya Nakajima, Junji Seino, Masao Hayami, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 663 97 - 103 2016年10月 [査読有り]
The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies
Yusuke Tsukamoto, Yasuhiro Ikabata, Jonathan Romero, Andres Reyes, Hiromi Nakai
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18 ( 39 ) 27422 - 27431 2016年10月 [査読有り]
Quantum chemistry beyond Born–Oppenheimer approximation on a quantum computer: A simulated phase estimation study
Veis, Libor, Višňák, Jakub, Nishizawa, Hiroaki, Nakai, Hiromi, Pittner, Jiří
International Journal of Quantum Chemistry 116 ( 18 ) 1328 - 1336 2016年09月 [査読有り]
Contrasting mechanisms for CO2 absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations
Hiromi Nakai, Yoshifumi Nishimura, Takeaki Kaiho, Takahito Kubota, Hiroshi Sato
Chemical Physics Letters 647 127 - 131 2016年03月 [査読有り]
Initial Framework for Software Quality Evaluation based on ISO/IEC 25022 and ISO/IEC 25023
Nakai, Hidenori, Tsuda, Naohiko, Honda, Kiyoshi, Washizaki, Hironori, Fukazawa, Yoshiaki, IEEE
2016 Ieee International Conference on Software Quality, Reliability and Security Companion (Qrs-C 2016) 2016年 [査読有り]
A SQuaRE-based Software Quality Evaluation Framework and its Case Study
Nakai, Hidenori, Tsuda, Naohiko, Honda, Kiyoshi, Washizaki, Hironori, Fukazawa, Yoshiaki, IEEE
Proceedings of the 2016 Ieee Region 10 Conference (Tencon) 2016年 [査読有り]
Implementation of Efficient Two-component Relativistic Method Using Local Unitary Transformation to GAMESS Program
NAKAJIMA Yuya, SEINO Junji, SCHMIDT Michael W, NAKAI Hiromi
Journal of Computer Chemistry, Japan 15 ( 3 ) 68 - 70 2016年
量子化学計算と群知能を用いたアミン-CO2系反応に対する反応シミュレータの開発
長門 澄香, 寺西 慶, 清野 淳司, 中井 浩巳
ケモインフォマティクス討論会予稿集 2016 ( 0 ) 2016年
CO2化学吸収法に対する計算化学研究:エネルギー・環境問題への挑戦
寺西 慶, 石川 敦之, 中井 浩巳
Journal of Computer Chemistry, Japan 15 ( 2 ) A15 - A29 2016年
量子化学計算情報を記述子とした機械学習に基づく反応予測手法の開発
藤波 美起登, 清野 淳司, 中井 浩巳
Journal of Computer Chemistry, Japan 15 ( 3 ) 63 - 65 2016年
Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit
Seino, Junji, Nakai, Hiromi
Journal of Computational Chemistry 37 ( 25 ) 2304 - 2315 2016年 [査読有り]
Quantum Chemistry beyond Born-Oppenheimer Approximation on a Quantum Computer: A Simulated Phase Estimation Study
Veis, Libor, Visnak, Jakub, Nishizawa, Hiroaki, Nakai, Hiromi, Pittner, Jiri
International Journal of Quantum Chemistry 116 ( 18 ) 1328 - 1336 2016年 [査読有り]
The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies
Tsukamoto, Yusuke, Ikabata, Yasuhiro, Romero, Jonathan, Reyes, Andres, Nakai, Hiromi
Physical Chemistry Chemical Physics 18 ( 39 ) 27422 - 27431 2016年 [査読有り]
Electronic transition process of fluorescence appearing in various organic polymers
Seiya Nishikawa, Masashi Tonoi, Takeshi Yoshikawa, Naoshi Hirai, Hiromi Nakai, Yoshimichi Ohki
IEEJ Transactions on Fundamentals and Materials 136 ( 4 ) 205 - 211 2016年
Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System
Nakai, Hiromi, Sakti, Aditya Wibawa, Nishimura, Yoshifumi
Journal of Physical Chemistry B 120 ( 1 ) 217 - 221 2016年 [査読有り]
Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential
Ishikawa, Atsushi, Nakai, Hiromi
Chemical Physics Letters 650 159 - 164 2016年 [査読有り]
Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation
Nakajima, Yuya, Seino, Junji, Nakai, Hiromi
Journal of Chemical Theory and Computation 12 ( 5 ) 2181 - 2190 2016年 [査読有り]
Assessment of self-consistent field convergence in spin-dependent relativistic calculations
Nakano, Masahiko, Seino, Junji, Nakai, Hiromi
Chemical Physics Letters 657 65 - 71 2016年 [査読有り]
Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules
Ishikawa, Atsushi, Kamata, Masahiro, Nakai, Hiromi
Chemical Physics Letters 655 103 - 109 2016年 [査読有り]
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation
Nishizawa, Hiroaki, Nishimura, Yoshifumi, Kobayashi, Masato, Irle, Stephan, Nakai, Hiromi
Journal of Computational Chemistry 37 ( 21 ) 1983 - 1992 2016年 [査読有り]
Relativistic frozen core potential scheme with relaxation of core electrons
Nakajima, Yuya, Seino, Junji, Hayami, Masao, Nakai, Hiromi
Chemical Physics Letters 663 97 - 103 2016年 [査読有り]
Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential
Ishikawa, Atsushi, Nakai, Hiromi, Nakai, Hiromi, Nakai, Hiromi, Nakai, Hiromi
Chemical Physics Letters 2015年12月
Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions
Masao Hayami, Junji Seino, Hiromi Nakai
Journal of Chemical Physics 142 ( 20 ) 2015年05月
Revisiting the Extrapolation of Correlation Energies to Complete Basis Set Limit
Masaki Okoshi, Teruo Atsumi, Hiromi Nakai
JOURNAL OF COMPUTATIONAL CHEMISTRY 36 ( 14 ) 1075 - 1082 2015年05月 [査読有り]
Revisiting the Extrapolation of Correlation Energies to Complete Basis Set Limit
Masaki Okoshi, Teruo Atsumi, Hiromi Nakai
JOURNAL OF COMPUTATIONAL CHEMISTRY 36 ( 14 ) 1075 - 1082 2015年05月 [査読有り]
Energy expression of the chemical bond between atoms in hydrides and oxides and its application to materials design
Masahiko Morinaga, Hiroshi Yukawa, Hiromi Nakai
The DV-X Molecular-Orbital Calculation Method 183 - 213 2015年01月 [査読有り]
無電解析出プロセスにおける還元剤BH4-に対するCu及びPd表面の触媒作用機構の理論的解析
國本雅宏, 中井浩巳, 本間敬之
表面技術 ( 66 ) 666 - 669 2015年 [査読有り]
X-ray generation by inverse Compton scattering at the superconducting RF test facility
Shimizu, Hirotaka, Akemoto, Mitsuo, Arai, Yasuo, Araki, Sakae, Aryshev, Alexander, Fukuda, Masafumi, Fukuda, Shigeki, Haba, Junji, Hara, Kazufumi, Hayano, Hitoshi, Higashi, Yasuo, Honda, Yosuke, Honma, Teruya, Kako, Eiji, Kojima, Yuji, Kondo, Yoshinari, Lekomtsev, Konstantin, Matsumoto, Toshihiro, Michizono, Shinichiro, Miyoshi, Toshinobu, Nakai, Hirotaka, Nakajima, Hiromitsu, Nakanishi, Kota, Noguchi, Shuichi, Okugi, Toshiyuki, Sato, Masato, Shevelev, Mikhail, Shishido, Toshio, Takenaka, Tateru, Tsuchiya, Kiyosumi, Urakawa, Junji, Watanabe, Ken, Yamaguchi, Seiya, Yamamoto, Akira, Yamamoto, Yasuchika, Sakaue, Kazuyuki, Hosoda, Seiichi, Iijima, Hokuto, Kuriki, Masao, Tanaka, Ryuta, Kuramoto, Ayaka, Omet, Mathieu, Takeda, Ayaki
Nuclear Instruments & Methods in Physics Research Section a-Accelerators Spectrometers Detectors and Associated Equipment 772 2015年 [査読有り]
Theoretical Analysis of the Oxidation Potentials of Organic Electrolyte Solvents
Okoshi, Masaki, Ishikawa, Atsushi, Kawamura, Yoshiumi, Nakai, Hiromi
Ecs Electrochemistry Letters 4 ( 9 ) A103 - A105 2015年 [査読有り]
Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules
Ishikawa, Atsushi, Nakai, Hiromi
Chemical Physics Letters 624 6 - 11 2015年 [査読有り]
Local Response Dispersion Method in Periodic Systems: Implementation and Assessment
Ikabata, Yasuhiro, Tsukamoto, Yusuke, Imamura, Yutaka, Nakai, Hiromi
Journal of Computational Chemistry 36 ( 5 ) 303 - 311 2015年 [査読有り]
インフォマティクス技術を用いた完全基底関数極限における電子相関エネルギーの評価
清野 淳司, 大越 昌樹, 中井 浩巳
ケモインフォマティクス討論会予稿集 2015 ( 0 ) 24 - 25 2015年
Selected Paper : Theoretical Study of Extremely Long yet Stable Carbon-Carbon Bonds : Effect of Attractive C•••H Interactions and Small Radical Stabilization of Diamondoids
Cho Daeheum, Ikabata Yasuhiro, Yoshikawa Takeshi, Lee Jin Yong, Nakai Hiromi
Bulletin of the Chemical Society of Japan 88 ( 12 ) 1636 - 1641 2015年 [査読有り]
分割統治型密度汎関数強束縛分子動力学 (DC-DFTB-MD)法の最近の展開
西村 好史, 海寳 丈彰, 中井 浩巳
Journal of Computer Chemistry, Japan 14 ( 3 ) 43 - 46 2015年
Local Response Dispersion Method: A Density-Dependent Dispersion Correction for Density Functional Theory
Ikabata, Yasuhiro, Nakai, Hiromi
International Journal of Quantum Chemistry 115 ( 5 ) 309 - 324 2015年 [査読有り]
Large-Scale Two-Component Relativistic Quantum-Chemical Theory: Combination of the Infinite-Order Douglas-Kroll-Hess Method with the Local Unitary Transformation Scheme and the Divide-and-Conquer Method
Seino, Junji, Nakai, Hiromi
International Journal of Quantum Chemistry 115 ( 5 ) 253 - 257 2015年 [査読有り]
Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals
Cho, Daeheum, Ko, Kyoung Chul, Ikabata, Yasuhiro, Wakayama, Kazufumi, Yoshikawa, Takeshi, Nakai, Hiromi, Lee, Jin Yong
Journal of Chemical Physics 142 ( 2 ) 2015年 [査読有り]
Linear-Scaling Self-Consistent Field Calculations Based on Divide-and-Conquer Method Using Resolution-of-Identity Approximation on Graphical Processing Units
Yoshikawa, Takeshi, Nakai, Hiromi
Journal of Computational Chemistry 36 ( 3 ) 164 - 170 2015年 [査読有り]
Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations
Imamura, Yutaka, Suzuki, Kensei, Iizuka, Takeshi, Nakai, Hiromi
Chemical Physics Letters 618 30 - 36 2015年 [査読有り]
Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions
Hayami, Masao, Seino, Junji, Nakai, Hiromi
Journal of Chemical Physics 142 ( 20 ) 2015年 [査読有り]
A divide-and-conquer method with approximate Fermi levels for parallel computations
Yoshikawa, Takeshi, Nakai, Hiromi
Theoretical Chemistry Accounts 134 ( 5 ) 2015年 [査読有り]
Efficient Two-Component Relativistic Method for Large Systems
Nakari, Hiromi
International Conference of Computational Methods in Sciences and Engineering 2015 (Iccmse 2015) 1702 2015年 [査読有り]
DFT Analysis on Cathodic Reaction of Au Thiosulfate Complex at Au (111) Surface - Cathodic Reaction Modeling
Kunimoto, Masahiro, Nakai, Hiromi, Homma, Takayuki
Fundamentals of Electrochemical Growth - From Upd To Microstructures 3 58 2014年 [査読有り]
Marcus理論に基づいたDNAの過剰電子輸送に関する理論的研究
高田 雄太, 大越 昌樹, 星野 稔, 石川 敦之, 石川 誠, 中井 浩巳
Journal of Computer Chemistry, Japan 13 ( 4 ) 242 - 249 2014年
大規模・高精度相対論的量子化学計算手法の開発:元素戦略の理論基盤確立を目指して
清野 淳司, 中井 浩巳
Journal of Computer Chemistry, Japan 13 ( 1 ) 1 - 17 2014年
Quantum chemical approach for condensed-phase thermochemistry: proposal of a harmonic solvation model.
Nakai Hiromi, Ishikawa Atsushi
Quantum chemical approach for condensed-phase thermochemistry: proposal of a harmonic solvation model. 141 ( 17 ) 2014年
Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets.
Hayami Masao, Seino Junji, Nakai Hiromi
Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets. 35 ( 20 ) 2014年
Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function.
Okoshi Masaki, Nakai Hiromi
Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function. 35 ( 20 ) 2014年
Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model
Nakai, Hiromi, Ishikawa, Atsushi
Journal of Chemical Physics 141 ( 17 ) 2014年 [査読有り]
Extension of Accompanying Coordinate Expansion and Recurrence Relation Method for General-Contraction Basis Sets
Hayami, Masao, Seino, Junji, Nakai, Hiromi
Journal of Computational Chemistry 35 ( 20 ) 1517 - 1527 2014年 [査読有り]
Acceleration of Self-Consistent Field Convergence in Ab Initio Molecular Dynamics Simulation with Multiconfigurational Wave Function
Okoshi, Masaki, Nakai, Hiromi
Journal of Computational Chemistry 35 ( 20 ) 1473 - 1480 2014年 [査読有り]
Theoretical Study on the Selective Fluorescence of PicoGreen: Binding Models and Photophysical Properties
Okoshi, Masaki, Saparpakorn, Patchreenart, Takada, Yuta, Hannongbua, Supa, Nakai, Hiromi
Bulletin of the Chemical Society of Japan 87 ( 2 ) 267 - 273 2014年 [査読有り]
Frozen core potential scheme with a relativistic electronic Hamiltonian: Theoretical connection between the model potential and all-electron treatments
Seino, Junji, Tarumi, Moto, Nakai, Hiromi
Chemical Physics Letters 592 341 - 348 2014年 [査読有り]
Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique
Romero, Jonathan, Charry, Jorge A., Nakai, Hiromi, Reyes, Andres
Chemical Physics Letters 591 82 - 87 2014年 [査読有り]
Divide-and-conquer-based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor
Patchreenart Saparpakorn, Masato Kobayashi, Supa Hannongbua, Hiromi Nakai
International Journal of Quantum Chemistry 113 ( 4 ) 510 - 517 2013年02月
Self-consistent field treatment and analytical energy gradient of local response dispersion method
Yasuhiro Ikabata, Takeshi Sato, Hiromi Nakai
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 113 ( 3 ) 257 - 262 2013年02月 [査読有り]
Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation.
Nakajima Yuya, Seino Junji, Nakai Hiromi
Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation. 139 ( 24 ) 2013年
Kinetic energy decomposition scheme based on information theory.
Imamura Yutaka, Suzuki Jun, Nakai Hiromi
Kinetic energy decomposition scheme based on information theory. 34 ( 32 ) 2013年
Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules.
Seino Junji, Nakai Hiromi
Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules. 139 ( 3 ) 2013年
Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein.
Yoshikawa Takeshi, Kobayashi Masato, Fujii Atsuhiko, Nakai Hiromi
Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein. 117 ( 18 ) 2013年
Linearity condition for orbital energies in density functional theory (III): benchmark of total energies.
Imamura Yutaka, Kobayashi Rie, Nakai Hiromi
Linearity condition for orbital energies in density functional theory (III): benchmark of total energies. 34 ( 14 ) 2013年
An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory.
Kobayashi Masato, Nakai Hiromi
An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory. 138 ( 4 ) 2013年
Theoretical analysis of the influence of surface defects on the reactivity of hypophosphite ions
Kunimoto, Masahiro, Otomo, Akira, Takahashi, Nana, Nakai, Hiromi, Homma, Takayuki
Electrochimica Acta 113 785 - 791 2013年 [査読有り]
Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation
Nakajima, Yuya, Seino, Junji, Nakai, Hiromi
Journal of Chemical Physics 139 ( 24 ) 2013年 [査読有り]
Superphenalenyl: Theoretical Design of a pi-Conjugated Planar Hydrocarbon Radical
Ikabata, Yasuhiro, Akiba, Kin-ya, Nakai, Hiromi
Chemistry Letters 42 ( 11 ) 1386 - 1387 2013年 [査読有り]
Theoretical Analysis on De-Solvation of Lithium, Sodium, and Magnesium Cations to Organic Electrolyte Solvents
Okoshi, Masaki, Yamada, Yuki, Yamada, Atsuo, Nakai, Hiromi
Journal of the Electrochemical Society 160 ( 11 ) A2160 - A2165 2013年 [査読有り]
Kinetic Energy Decomposition Scheme Based on Information Theory
Imamura, Yutaka, Suzuki, Jun, Nakai, Hiromi
Journal of Computational Chemistry 34 ( 32 ) 2787 - 2795 2013年 [査読有り]
Theoretical Study on Stability of Lithium Ion Battery in Charging Process: Analysis Based on Partial Charge and Partial Energy
Yamauchi, Yusuke, Nakai, Hiromi
Journal of the Electrochemical Society 160 ( 9 ) A1364 - A1368 2013年 [査読有り]
Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules
Seino, Junji, Nakai, Hiromi
Journal of Chemical Physics 139 ( 3 ) 2013年 [査読有り]
Acceleration effect of thiourea on the oxidation reaction of hypophosphite ion on Ni surface
Kunimoto, Masahiro, Endo, Kazuaki, Nakai, Hiromi, Homma, Takayuki
Electrochimica Acta 100 311 - 316 2013年 [査読有り]
Novel Approach to Excited-State Calculations of Large Molecules Based on Divide-and-Conquer Method: Application to Photoactive Yellow Protein
Yoshikawa, Takeshi, Kobayashi, Masato, Fujii, Atsuhiko, Nakai, Hiromi
Journal of Physical Chemistry B 117 ( 18 ) 5565 - 5573 2013年 [査読有り]
Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies
Imamura, Yutaka, Kobayashi, Rie, Nakai, Hiromi
Journal of Computational Chemistry 34 ( 14 ) 1218 - 1225 2013年 [査読有り]
Divide-and-Conquer Electronic-Structure Study on the Mechanism of the West Nile Virus NS3 Protease Inhibitor
Saparpakorn, Patchreenart, Kobayashi, Masato, Nakai, Hiromi
Bulletin of the Chemical Society of Japan 86 ( 1 ) 67 - 74 2013年 [査読有り]
An effective energy gradient expression for divide-and-conquer second-order Moller-Plesset perturbation theory
Kobayashi, Masato, Nakai, Hiromi
Journal of Chemical Physics 138 ( 4 ) 2013年 [査読有り]
Divide-and-conquer-based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor
Saparpakorn, Patchreenart, Kobayashi, Masato, Hannongbua, Supa, Nakai, Hiromi
International Journal of Quantum Chemistry 113 ( 4 ) 510 - 517 2013年 [査読有り]
Assessment of local response dispersion method for open-shell systems
Ikabata, Yasuhiro, Nakai, Hiromi
Chemical Physics Letters 556 386 - 392 2013年 [査読有り]
Self-consistent field treatment and analytical energy gradient of local response dispersion method
Ikabata, Yasuhiro, Sato, Takeshi, Nakai, Hiromi
International Journal of Quantum Chemistry 113 ( 3 ) 257 - 262 2013年 [査読有り]
Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter
Imamura, Yutaka, Kobayashi, Rie, Nakai, Hiromi
International Journal of Quantum Chemistry 113 ( 3 ) 245 - 251 2013年 [査読有り]
Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method
Tarumi, Moto, Kobayashi, Masato, Nakai, Hiromi
International Journal of Quantum Chemistry 113 ( 3 ) 239 - 244 2013年 [査読有り]
Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection
Yoshikawa, Takeshi, Kobayashi, Masato, Nakai, Hiromi
International Journal of Quantum Chemistry 113 ( 3 ) 218 - 223 2013年 [査読有り]
Cristaxenicin A, an antiprotozoal xenicane diterpenoid from the deep sea gorgonian acanthoprimnoa cristata
Shin-Taro Ishigami, Yasuyuki Goto, Noboru Inoue, Shin-Ichiro Kawazu, Yoshitsugu Matsumoto, Yukimitsu Imahara, Moto Tarumi, Hiromi Nakai, Nobuhiro Fusetani, Yoichi Nakao
Journal of Organic Chemistry 77 ( 23 ) 10962 - 10966 2012年12月
Direct alkoxysilylation of alkoxysilanes for the synthesis of explicit alkoxysiloxane oligomers
Ryutaro Wakabayashi, Misa Tamai, Kazufumi Kawahara, Hiroki Tachibana, Yutaka Imamura, Hiromi Nakai, Kazuyuki Kuroda
JOURNAL OF ORGANOMETALLIC CHEMISTRY 716 26 - 31 2012年10月 [査読有り]
Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory
Yasuhiro Ikabata, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 137 ( 12 ) 2012年09月 [査読有り]
Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian
Junji Seino, Hiromi Nakai
Journal of Chemical Physics 136 ( 24 ) 244102 1 - 13 2012年06月
Theoretical Analysis of Adsorption Structure of Hydrated Hypophosphite Ion on Pd (111) Surface
Masahiro Kunimoto, Kenji Seki, Hiromi Nakai, Takayuki Homma
ELECTROCHEMISTRY 80 ( 4 ) 222 - 225 2012年04月 [査読有り]
Development of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory: Incorporation of electron-electron correlation
Hiroaki Nishizawa, Yutaka Imamura, Yasuhiro Ikabata, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 533 100 - 105 2012年04月 [査読有り]
Constrained self-consistent field method revisited toward theoretical designs of functional materials under external field
Yuya Yamagata, Yutaka Imamura, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 530 132 - 136 2012年03月 [査読有り]
Dynamic hyperpolarizability calculations of large systems: The linear-scaling divide-and-conquer approach
Masato Kobayashi, Tsuguki Touma, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 136 ( 8 ) 084108 1 - 10 2012年02月 [査読有り]
Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction.
Seino Junji, Nakai Hiromi
Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction. 137 ( 14 ) 2012年
Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory.
Ikabata Yasuhiro, Nakai Hiromi
The Journal of chemical physics 137 ( 12 ) 2012年
Local unitary transformation method for large-scale two-component relativistic calculations: case for a one-electron Dirac Hamiltonian.
Seino Junji, Nakai Hiromi
Local unitary transformation method for large-scale two-component relativistic calculations: case for a one-electron Dirac Hamiltonian. 136 ( 24 ) 2012年
How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method.
Kobayashi Masato, Nakai Hiromi
How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method. 14 ( 21 ) 2012年
Dynamic hyperpolarizability calculations of large systems: the linear-scaling divide-and-conquer approach.
Kobayashi Masato, Touma Tsuguki, Nakai Hiromi
Dynamic hyperpolarizability calculations of large systems: the linear-scaling divide-and-conquer approach. 136 ( 8 ) 2012年
Cristaxenicin A, an Antiprotozoal Xenicane Diterpenoid from the Deep Sea Gorgonian Acanthoprimnoa cristata
Ishigami, Shin-Taro, Goto, Yasuyuki, Inoue, Noboru, Kawazu, Shin-Ichiro, Matsumoto, Yoshitsugu, Imahara, Yukimitsu, Tarumi, Moto, Nakai, Hiromi, Fusetani, Nobuhiro, Nakao, Yoichi
Journal of Organic Chemistry 77 ( 23 ) 10962 - 10966 2012年 [査読有り]
Generalized Moller-Plesset Multiconfiguration Perturbation Theory Applied to an Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wave Function
Tarumi, Moto, Kobayashi, Masato, Nakai, Hiromi
Journal of Chemical Theory and Computation 8 ( 11 ) 4330 - 4335 2012年 [査読有り]
Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction
Seino, Junji, Nakai, Hiromi
Journal of Chemical Physics 137 ( 14 ) 2012年 [査読有り]
Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory
Ikabata, Yasuhiro, Nakai, Hiromi
Journal of Chemical Physics 137 ( 12 ) 2012年 [査読有り]
Direct alkoxysilylation of alkoxysilanes for the synthesis of explicit alkoxysiloxane oligomers
Wakabayashi, Ryutaro, Tamai, Misa, Kawahara, Kazufumi, Tachibana, Hiroki, Imamura, Yutaka, Nakai, Hiromi, Kuroda, Kazuyuki
Journal of Organometallic Chemistry 716 26 - 31 2012年 [査読有り]
Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian
Seino, Junji, Nakai, Hiromi
Journal of Chemical Physics 136 ( 24 ) 2012年 [査読有り]
How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method
Kobayashi, Masato, Nakai, Hiromi
Physical Chemistry Chemical Physics 14 ( 21 ) 7629 - 7639 2012年 [査読有り]
Theoretical Analysis of Adsorption Structure of Hydrated Hypophosphite Ion on Pd (111) Surface
Kunimoto, Masahiro, Seki, Kenji, Nakai, Hiromi, Homma, Takayuki
Electrochemistry 80 ( 4 ) 222 - 225 2012年 [査読有り]
Development of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory: Incorporation of electron-electron correlation
Nishizawa, Hiroaki, Imamura, Yutaka, Ikabata, Yasuhiro, Nakai, Hiromi
Chemical Physics Letters 533 100 - 105 2012年 [査読有り]
Theoretical Analysis of Catalytic Activity of Metal Surfaces on Reaction of Hypophosphite Ion
Kunimoto, Masahiro, Nakai, Hiromi, Homma, Takayuki
Electrochemistry 80 ( 3 ) 126 - 131 2012年 [査読有り]
Constrained self-consistent field method revisited toward theoretical designs of functional materials under external field
Yamagata, Yuya, Imamura, Yutaka, Nakai, Hiromi
Chemical Physics Letters 530 132 - 136 2012年 [査読有り]
Dynamic hyperpolarizability calculations of large systems: The linear-scaling divide-and-conquer approach
Kobayashi, Masato, Touma, Tsuguki, Nakai, Hiromi
Journal of Chemical Physics 136 ( 8 ) 2012年 [査読有り]
Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory
Nishizawa, Hiroaki, Hoshino, Minoru, Imamura, Yutaka, Nakai, Hiromi
Chemical Physics Letters 521 142 - 149 2012年 [査読有り]
化学原理の発見:縮重系励起の対称則
H. Nakai
J. Comput. Chem. Jpn. 11 ( 1 ) 1 - 12 2012年
Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter
Y. Imamura, R. Kobayashi, H. Nakai
Int. J. Quantum Chem. 2012年
How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method
Masato Kobayashi, Hiromi Nakai
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14 ( 21 ) 7629 - 7639 2012年 [査読有り]
Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory
Hiroaki Nishizawa, Minoru Hoshino, Yutaka Imamura, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 521 142 - 149 2012年01月 [査読有り]
Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection
T. Yoshikawa, M. Kobayashi, H. Nakai
Int. J. Quantum Chem. 2012年
Divide-and-conquer electronic-structure study on the mechanism of the West Nile Virus NS3 protease inhibitor
P. Saparpakorn, M. Kobayashi, H. Nakai
Bull. Chem. Soc. Jpn. 2012年
Description of Core Ionized and Excited States by Density Functional Theory and Time-dependent Density Functional Theory
Y. Imamura, H. Nakai
Advances in the Theory of Atomic and Molecular Systems 2012年
Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method
M. Tarumi, M. Kobayashi, H. Nakai
Int. J. Quantum Chem. 2012年
Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method
Tsuguki Touma, Masato Kobayashi, Hiromi Nakai
THEORETICAL CHEMISTRY ACCOUNTS 130 ( 4-6 ) 701 - 709 2011年12月 [査読有り]
Two-Level Hierarchical Parallelization of Second-Order Moller-Plesset Perturbation Calculations in Divide-and-Conquer Method
Michio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase
JOURNAL OF COMPUTATIONAL CHEMISTRY 32 ( 13 ) 2756 - 2764 2011年10月 [査読有り]
Linear-scaling divide-and-conquer second-order Moller-Plesset perturbation calculation for open-shell systems: implementation and application
Takeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai
THEORETICAL CHEMISTRY ACCOUNTS 130 ( 2-3 ) 411 - 417 2011年10月 [査読有り]
Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals
Yutaka Imamura, Rie Kobayashi, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 513 ( 1-3 ) 130 - 135 2011年09月 [査読有り]
Bond energy analysis revisited and designed toward a rigorous methodology
Hiromi Nakai, Hideaki Ohashi, Yutaka Imamura, Yasuaki Kikuchi
JOURNAL OF CHEMICAL PHYSICS 135 ( 12 ) 124105 1 - 12 2011年09月 [査読有り]
Rigorous non-Born-Oppenheimer theory: Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory
Minoru Hoshino, Hiroaki Nishizawa, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 135 ( 2 ) 024111 1 - 13 2011年07月 [査読有り]
Energy expression of the chemical bond between atoms in metal oxides
Yoshifumi Shinzato, Yuki Saito, Masahito Yoshino, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba, Hiromi Nakai
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 72 ( 7 ) 853 - 861 2011年07月 [査読有り]
Theoretical Design of Hexacoordinate Hypervalent Carbon Compounds by Analyzing Substituent Effects
Hiromi Nakai, Masaki Okoshi, Teruo Atsumi, Yasuaki Kikuchi, Kin-ya Akiba
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 84 ( 5 ) 505 - 510 2011年05月 [査読有り]
Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional
Yutaka Imamura, Rie Kobayashi, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 134 ( 12 ) 124113 1 - 6 2011年03月 [査読有り]
Linear-scaling electronic structure calculation program based on divide-and-conquer method
Nakai, Hiromi, Kobayashi, Masato
Proceedings of the International Conference on Computational Science (Iccs) 4 2011年 [査読有り]
Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory
Imamura, Yutaka, Kobayashi, Rie, Nakai, Hiromi
Proceedings of the International Conference on Computational Science (Iccs) 4 2011年 [査読有り]
Atomization energy approach to the quantitative evaluation of catalytic activities of metal oxides during dehydrogenation of MgH2
Hirate, H., Morinaga, M., Yukawa, H., Nakai, H.
Journal of Alloys and Compounds 509 2011年 [査読有り]
Quantitative Evaluation of Catalytic Effect of Metal Chlorides on the Decomposition Reaction of NaAlH4
Hirate, Hiroshi, Saito, Yuki, Nakaya, Ippei, Sawai, Hiroshi, Yukawa, Hiroshi, Morinaga, Masahiko, Nakai, Hiromi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 111 ( 5 ) 950 - 960 2011年
Bond energy analysis revisited and designed toward a rigorous methodology.
Nakai Hiromi, Ohashi Hideaki, Imamura Yutaka, Kikuchi Yasuaki
Bond energy analysis revisited and designed toward a rigorous methodology. 135 ( 12 ) 2011年
Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional
Y. Imamura, R. Kobayashi, H. Nakai
J. Chem. Phys. 134 ( 12 ) 124113 1 - 6 2011年
Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment
M. Kobayashi, T. Kunisada, T. Akama, D. Sakura, H. Nakai
J. Chem. Phys. 134 ( 3 ) 34105 1 - 11 2011年
Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method
Touma, Tsuguki, Kobayashi, Masato, Nakai, Hiromi
Theoretical Chemistry Accounts 130 ( 4-6 ) 701 - 709 2011年 [査読有り]
Linear-scaling divide-and-conquer second-order Moller-Plesset perturbation calculation for open-shell systems: implementation and application
Yoshikawa, Takeshi, Kobayashi, Masato, Nakai, Hiromi
Theoretical Chemistry Accounts 130 ( 2-3 ) 411 - 417 2011年 [査読有り]
Bond energy analysis revisited and designed toward a rigorous methodology
Nakai, Hiromi, Ohashi, Hideaki, Imamura, Yutaka, Kikuchi, Yasuaki
Journal of Chemical Physics 135 ( 12 ) 2011年 [査読有り]
Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals
Imamura, Yutaka, Kobayashi, Rie, Nakai, Hiromi
Chemical Physics Letters 513 ( 1-3 ) 130 - 135 2011年 [査読有り]
Two-Level Hierarchical Parallelization of Second-Order Moller-Plesset Perturbation Calculations in Divide-and-Conquer Method
Katouda, Michio, Kobayashi, Masato, Nakai, Hiromi, Nagase, Shigeru
Journal of Computational Chemistry 32 ( 13 ) 2756 - 2764 2011年 [査読有り]
Density Functional Theory Analysis for Orbital Interaction between Hypophosphite Ions and Metal Surfaces
Kunimoto, Masahiro, Nakai, Hiromi, Homma, Takayuki
Journal of the Electrochemical Society 158 ( 10 ) D626 - D633 2011年 [査読有り]
Density Functional Theory Analysis of Reaction Mechanism of Hypophosphite Ions on Metal Surfaces
Kunimoto, Masahiro, Shimada, Takuya, Odagiri, Shuichi, Nakai, Hiromi, Homma, Takayuki
Journal of the Electrochemical Society 158 ( 9 ) D585 - D589 2011年 [査読有り]
Rigorous non-Born-Oppenheimer theory: Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory
Hoshino, Minoru, Nishizawa, Hiroaki, Nakai, Hiromi
Journal of Chemical Physics 135 ( 2 ) 2011年 [査読有り]
Theoretical Design of Hexacoordinate Hypervalent Carbon Compounds by Analyzing Substituent Effects
Nakai, Hiromi, Okoshi, Masaki, Atsumi, Teruo, Kikuchi, Yasuaki, Akiba, Kin-ya
Bulletin of the Chemical Society of Japan 84 ( 5 ) 505 - 510 2011年 [査読有り]
Development of linear-scaling electronic-structure calculation based on divide-and-conquer approach
Nakai, Hiromi
Abstracts of Papers of the American Chemical Society 241 2011年 [査読有り]
Energy expression of the chemical bond between atoms in metal oxides
Shinzato, Yoshifumi, Saito, Yuki, Yoshino, Masahito, Yukawa, Hiroshi, Morinaga, Masahiko, Baba, Takeshi, Nakai, Hiromi
Journal of Physics and Chemistry of Solids 72 ( 7 ) 853 - 861 2011年 [査読有り]
Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional
Imamura, Yutaka, Kobayashi, Rie, Nakai, Hiromi
Journal of Chemical Physics 134 ( 12 ) 2011年 [査読有り]
Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study
Ikabata, Yasuhiro, Imamura, Yutaka, Nakai, Hiromi
Journal of Physical Chemistry a 115 ( 8 ) 1433 - 1439 2011年 [査読有り]
Quantitative Evaluation of Catalytic Effect of Metal Chlorides on the Decomposition Reaction of NaAlH4
Hirate, Hiroshi, Saito, Yuki, Nakaya, Ippei, Sawai, Hiroshi, Yukawa, Hiroshi, Morinaga, Masahiko, Nakai, Hiromi
International Journal of Quantum Chemistry 111 ( 5 ) 950 - 960 2011年 [査読有り]
Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: Exact formula and its approximate treatment
Kobayashi, Masato, Kunisada, Tomotaka, Akama, Tomoko, Sakura, Daisuke, Nakai, Hiromi
Journal of Chemical Physics 134 ( 3 ) 2011年 [査読有り]
量子化学に基づく原子・分子のシミュレーション
中井浩巳, 大越昌樹
日本シミュレーション学会誌「シミュレーション」 30 ( 4 ) 5 - 12 2011年
理論化学における理論の革新
中井浩巳
「化学のブレークスルー」 159 - 163 2011年
炭素原子の電子配置
中井浩巳
『炭素学』 19 - 38 2011年
巨大分子系の量子化学法
中井浩巳
CSJカレントレビュー・シリーズ第8巻「巨大分子系の計算化学−超大型計算機時代の理論化学の新展開」 52 - 60 2011年
ナノ科学のための分割統治量子化学計算法
小林正人, 中井浩巳
ナノ学会会報「次世代スパコン特集」 9 ( 2 ) 85 - 89 2011年
Theoretical analysis on catalytic activity of metal surfaces on reaction of hypophosphite ion
M. Kunimoto, H. Nakai, T. Homma
J. Electrochem. Soc. 80 ( 3 ) 1 - 6 2011年
Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: Exact formula and its approximate treatment
Masato Kobayashi, Tomotaka Kunisada, Tomoko Akama, Daisuke Sakura, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 134 ( 3 ) 34105 1 - 11 2011年01月 [査読有り]
Interpretation of intermolecular geometric isotope effect in hydrogen bonds: nuclear orbital plus molecular orbital study.
Ikabata Yasuhiro, Imamura Yutaka, Nakai Hiromi
The journal of physical chemistry. A 115 ( 8 ) 1433 - 1439 2011年
DIVIDE-AND-CONQUER APPROACHES TO QUANTUM CHEMISTRY: THEORY AND IMPLEMENTATION
Kobayashi, Masato, Nakai, Hiromi
Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications 13 99 - 127 2011年 [査読有り]
Density Functional Theory Analysis of Reaction Mechanism of Hypophosphite Ions on Metal Surfaces
Masahiro Kunimoto, Takuya Shimada, Shuichi Odagiri, Hiromi Nakai, Takayuki Homma
JOURNAL OF THE ELECTROCHEMICAL SOCIETY 158 ( 9 ) D585 - D589 2011年 [査読有り]
Density functional theory analysis for orbital interaction between hypophosphite ions and metal surfaces
M. Kunimoto, H. Nakai, T. Homma
J. Electrochem. Soc. 158 ( 10 ) D626 - D633 2011年
Local response dispersion method. II. Generalized multicenter interactions
Takeshi Sato, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 133 ( 19 ) 194101 1 - 9 2010年11月 [査読有り]
Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application
Masato Kobayashi, Takeshi Yoshikawa, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 500 ( 1-3 ) 172 - 177 2010年11月 [査読有り]
Unusual Energy Balance Between Atoms in Postperovskite MgSiO3
Hiroshi Hirate, Hiroshi Sawai, Yuki Saito, Hiroshi Yukawa, Masahiko Morinaga, Hiromi Nakai
JOURNAL OF THE AMERICAN CERAMIC SOCIETY 93 ( 10 ) 3449 - 3454 2010年10月 [査読有り]
Theoretical Study of Hypervalent Bonds in 1,6-Diaza-1,6-dihydro- and 1,6-Dihydro-1,6-dioxapentalene Systems with a Heteroatom X at 6a Position (X=14-16 Group Atoms)
Teruo Atsumi, Tomohiro Abe, Kin-ya Akiba, Hiromi Nakai
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 83 ( 8 ) 892 - 899 2010年08月 [査読有り]
Generalized Moller-Plesset Partitioning in Multiconfiguration Perturbation Theory
Masato Kobayashi, Agnes Szabados, Hiromi Nakai, Peter R. Surjan
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 ( 7 ) 2024 - 2033 2010年07月 [査読有り]
Theoretical Study of Bond-Switching in 1,6-Dihydro-6a-thia-1,6-diazapentalene (10-S-3) Systems Compared with Corresponding Oxygen Analogues
Teruo Atsumi, Tomohiro Abe, Kin-ya Akiba, Hiromi Nakai
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 83 ( 5 ) 520 - 529 2010年05月 [査読有り]
Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations
Tomoko Akama, Yutaka Imamura, Hiromi Nakai
CHEMISTRY LETTERS 39 ( 4 ) 407 - 409 2010年04月
Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization
Teruo Atsumi, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 490 ( 1-3 ) 102 - 108 2010年04月 [査読有り]
Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions
Yutaka Imamura, Asuka Takahashi, Takeshi Okada, Takahisa Ohno, Hiromi Nakai
PHYSICAL REVIEW B 81 ( 11 ) 115136 1 - 7 2010年03月 [査読有り]
Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and time-dependent density functional theory calculations with Gaussian basis functions
Tomoko Akama, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 132 ( 5 ) 054104 1 - 11 2010年02月 [査読有り]
Local response dispersion method. II. Generalized multicenter interactions.
Sato Takeshi, Nakai Hiromi
Local response dispersion method. II. Generalized multicenter interactions. 133 ( 19 ) 2010年
Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and time-dependent density functional theory calculations with Gaussian basis functions.
Akama Tomoko, Nakai Hiromi
Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and time-dependent density functional theory calculations with Gaussian basis functions. 132 ( 5 ) 2010年
Local response dispersion method. II. Generalized multicenter interactions
Sato, Takeshi, Nakai, Hiromi
Journal of Chemical Physics 133 ( 19 ) 2010年 [査読有り]
Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application
Kobayashi, Masato, Yoshikawa, Takeshi, Nakai, Hiromi
Chemical Physics Letters 500 ( 1-3 ) 172 - 177 2010年 [査読有り]
Unusual Energy Balance Between Atoms in Postperovskite MgSiO3
Hirate, Hiroshi, Sawai, Hiroshi, Saito, Yuki, Yukawa, Hiroshi, Morinaga, Masahiko, Nakai, Hiromi
Journal of the American Ceramic Society 93 ( 10 ) 3449 - 3454 2010年 [査読有り]
Theoretical Study of Hypervalent Bonds in 1,6-Diaza-1,6-dihydro- and 1,6-Dihydro-1,6-dioxapentalene Systems with a Heteroatom X at 6a Position (X=14-16 Group Atoms)
Atsumi, Teruo, Abe, Tomohiro, Akiba, Kin-ya, Nakai, Hiromi
Bulletin of the Chemical Society of Japan 83 ( 8 ) 892 - 899 2010年 [査読有り]
Theoretical Study of Bond-Switching in 1,6-Dihydro-6a-thia-1,6-diazapentalene (10-S-3) Systems Compared with Corresponding Oxygen Analogues
Atsumi, Teruo, Abe, Tomohiro, Akiba, Kin-ya, Nakai, Hiromi
Bulletin of the Chemical Society of Japan 83 ( 5 ) 520 - 529 2010年 [査読有り]
Observation by UV-Visible and NMR Spectroscopy and Theoretical Confirmation of 4-Isopropyltropolonate Ion, 4-Isopropyltropolone (Hinokitiol), and Protonated 4-Isopropyltropolone in Acetonitrile
Hojo, Masashi, Ueda, Tadaharu, Ike, Michitaka, Okamura, Kei, Sugiyama, Taku, Kobayashi, Masato, Nakai, Hiromi
Journal of Chemical and Engineering Data 55 ( 5 ) 1986 - 1989 2010年 [査読有り]
Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations
Akama, Tomoko, Imamura, Yutaka, Nakai, Hiromi
Chemistry Letters 39 ( 4 ) 407 - 409 2010年 [査読有り]
Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization
Atsumi, Teruo, Nakai, Hiromi
Chemical Physics Letters 490 ( 1-3 ) 102 - 108 2010年 [査読有り]
Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions
Imamura, Yutaka, Takahashi, Asuka, Okada, Takeshi, Ohno, Takahisa, Nakai, Hiromi
Physical Review B 81 ( 11 ) 2010年 [査読有り]
Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and time-dependent density functional theory calculations with Gaussian basis functions
Akama, Tomoko, Nakai, Hiromi
Journal of Chemical Physics 132 ( 5 ) 2010年 [査読有り]
Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method
Touma, Tsuguki, Kobayashi, Masato, Nakai, Hiromi
Chemical Physics Letters 485 ( 1-3 ) 247 - 252 2010年 [査読有り]
理論化学における理論の革新
中井浩巳
別冊化学「化学のブレークスルー【理論化学編】」 66 - 72 2010年
Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method
T. Touma, M. Kobayashi, H. Nakai
Chem. Phys. Lett. 485 ( 1〜3 ) 247 - 252 2010年
Generalized Moller-Plesset Partitioning in Multiconfiguration Perturbation Theory
Kobayashi, Masato, Szabados, Agnes, Nakai, Hiromi, Surjan, Peter R.
Journal of Chemical Theory and Computation 6 ( 7 ) 2024 - 2033 2010年 [査読有り]
化学の領域を広げる巨大分子の電子状態計算
小林正人, 中井浩巳
月刊「化学」 64 ( 1 ) 12 - 16 2009年
化学の領域を広げる巨大分子の電子状態計算
小林正人, 中井浩巳
化学 64 ( 1 ) 38 - 42 2009年
インシリコ・ケミストリー〜高性能量子化学計算環境の構築〜
中井浩巳
早稲田産学連携レビュー2009 76 - 77 2009年
UV-visible, H-1 and C-13 NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile
Hojo, Masashi, Ueda, Tadaharu, Ike, Michitaka, Kobayashi, Masato, Nakai, Hiromi
Journal of Molecular Liquids 145 ( 3 ) 152 - 157 2009年 [査読有り]
Rules for Excited States of Degenerate Systems: Interpretation by Frozen Orbital Analysis
Nakai, Hiromi
Advances in the Theory of Atomic and Molecular Systems: Conceptual and Computational Advances in Quantum Chemistry 19 363 - 395 2009年 [査読有り]
Quantitative Approach to the Understanding of Catalytic Effect of Metal Oxides on the Desorption Reaction of MgH2
Hirate, H., Saito, Y., Nakaya, I., Sawai, H., Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T., Nakai, H.
International Journal of Quantum Chemistry 109 ( 12 ) 2793 - 2800 2009年 [査読有り]
One-Body Energy Decomposition Schemes Revisited: Assessment of Mulliken-, Grid-, and Conventional Energy Density Analyses
Kikuchi, Yasuaki, Imamura, Yutaka, Nakai, Hiromi
International Journal of Quantum Chemistry 109 ( 11 ) 2464 - 2473 2009年 [査読有り]
Observation by UV-visible and NMR spectroscopy and theoretical confirmation of 4-isopropyltropolonate ion, 4-isopropyltropolone (hinokitiol), and protonated 4-isopropyltropolone in acetonitrile
M. Hojo, T. Ueda, M. Ike, K. Okamura, T. Sugiyama, M. Kobayashi, H. Nakai
J. Chem. Eng. Data 55 ( 5 ) 1986 - 1989 2009年
Implementation of divide-and-conquer (DC) electronic structure code to GAMESS program package
M. Kobayashi, T. Akama, H. Nakai
J. Comput. Chem. Jpn. 8 ( 1 ) 1 - 12 2009年
Extension of Frozen-orbital Analysis to the Tamm-Dancoff Approximation to Time-dependent Density Functional Theory
Imamura, Yutaka, Baba, Takeshi, Nakai, Hiromi
Chemistry Letters 38 ( 6 ) 528 - 529 2009年 [査読有り]
Extension of Density Functional Theory to Nuclear Orbital plus Molecular Orbital Theory: Self-Consistent Field Calculations with the Colle-Salvetti Electron-Nucleus Correlation Functional
Imamura, Yutaka, Tsukamoto, Yasuhiro, Kiryu, Hiroyoshi, Nakai, Hiromi
Bulletin of the Chemical Society of Japan 82 ( 9 ) 1133 - 1139 2009年 [査読有り]
Electronic Temperature in Divide-and-Conquer Electronic Structure Calculation Revisited: Assessment and Improvement of Self-Consistent Field Convergence
Akama, Tomoko, Kobayashi, Masato, Nakai, Hiromi
International Journal of Quantum Chemistry 109 ( 12 ) 2706 - 2713 2009年 [査読有り]
Dual-Level Hierarchical Scheme for Linear-Scaling Divide-and-Conquer Correlation Theory
Kobayashi, Masato, Nakai, Hiromi
International Journal of Quantum Chemistry 109 ( 10 ) 2227 - 2237 2009年 [査読有り]
Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations
Kobayashi, Masato, Nakai, Hiromi
Journal of Chemical Physics 131 ( 11 ) 114108 1 - 9 2009年 [査読有り]
Density Functional Study on Core Ionization Spectra of Cytidine and Its Fragments
Thompson, Alexander, Saha, Saumitra, Wang, Feng, Tsuchimochi, Takashi, Nakata, Ayako, Imamura, Yutaka, Nakai, Hiromi
Bulletin of the Chemical Society of Japan 82 ( 2 ) 187 - 195 2009年 [査読有り]
Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
Sato, Takeshi, Nakai, Hiromi
Journal of Chemical Physics 131 ( 22 ) 224104 1 - 12 2009年 [査読有り]
分割統治法に基づく線形スケーリング手法の開発
中井浩巳, 赤間知子, 小林正人
Bull. Soc. Discrete Var. Xα 21 ( 1,2 ) 47 - 54 2008年
メソ物質設計のための線形スケーリング量子化学計算
中井浩巳
化学と工業 61 ( 10 ) 961 2008年
エネルギー密度解析による表面モデルの検証および触媒作用の解明
中井浩巳, 菊池那明, 今村穣
触媒 50 ( 7 ) 601 - 607 2008年
New expression of the chemical bond in hydrides using atomization energies
Shinzato, Yoshifumi, Yukawa, Hiroshi, Morinaga, Masahiko, Baba, Takeshi, Nakai, Hiromi
Advances in Quantum Chemistry, Vol 54 54 145 - 160 2008年 [査読有り]
Natural bond orbital-based energy density analysis for correlated methods: Second-order Moller-Plesset perturbation and coupled-cluster singles and doubles
Imamura, Yutaka, Baba, Takeshi, Nakai, Hiromi
International Journal of Quantum Chemistry 108 ( 8 ) 1316 - 1325 2008年 [査読有り]
Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation
Atsumi, Teruo, Nakai, Hiromi
Journal of Chemical Physics 128 ( 9 ) 094101 1 - 9 2008年 [査読有り]
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
Kobayashi, Masato, Nakai, Hiromi
Journal of Chemical Physics 129 ( 4 ) 044103 1 - 9 2008年 [査読有り]
Estimation of redox potential of strained Si by density functional theory calculation
Sakata, Kaoruho, Ishizaki, Shoji, Nakai, Hiromi, Homma, Takayuki
Journal of Physical Chemistry C 112 ( 10 ) 3538 - 3542 2008年 [査読有り]
Energy density analysis for second-order Moller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C2H4-CH4 complexes
Imamura, Yutaka, Nakai, Hiromi
Journal of Computational Chemistry 29 ( 10 ) 1555 - 1563 2008年 [査読有り]
Discovery of hexacoordinate hypervalent carbon compounds: Density functional study
Kikuchi, Yasuaki, Ishii, Motoki, Akiba, Kin-ya, Nakai, Hiromi
Chemical Physics Letters 460 ( 1-3 ) 37 - 41 2008年 [査読有り]
Development of linear scaling techniques based on divide-and-conquer method
H. Nakai, T. Akama, M. Kobayashi
Bull. Soc. Discrete Variational Xα 21 ( 1,2 ) 47 - 54 2008年
Determination of active sites based on unified analysis of potential energy profile in chemical reaction: Application to C-H activation of methane by Ti(IV)-imido complex
Nakai, Hiromi, Suzuki, Jun, Kikuchi, Yasuaki
Chemical Physics Letters 460 ( 1-3 ) 347 - 351 2008年 [査読有り]
Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory
Imamura, Yutaka, Kiryu, Hiroyoshi, Nakai, Hiromi
Journal of Computational Chemistry 29 ( 5 ) 735 - 740 2008年 [査読有り]
Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory
Tsuchimochi, Takashi, Kobayashi, Masato, Nakata, Ayako, Imamura, Yutaka, Nakai, Hiromi
Journal of Computational Chemistry 29 ( 14 ) 2311 - 2316 2008年 [査読有り]
Analysis on excitation of molecules with I-h symmetry: Frozen orbital analysis and general rules
Baba, Takeshi, Imamura, Yutaka, Okamoto, Munehiko, Nakai, Hiromi
Chemistry Letters 37 ( 3 ) 322 - 323 2008年 [査読有り]
2H- And13C-labelling studies on skeletal reorganization of 1,6-enynes
Hiromi Nakai, Naoto Chatani
Chemistry Letters 36 ( 12 ) 1494 - 1495 2007年12月 [査読有り]
Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals
Imamura, Yutaka, Otsuka, Takao, Nakai, Hiromi
Journal of Computational Chemistry 28 ( 12 ) 2007年 [査読有り]
表面−分子相互作用系の量子化学計算に関する最近の動向
中井浩巳
表面科学 28 ( 3 ) 150 - 159 2007年
原子核と電子の波動関数を同時に決定するためのnon-Born-Oppenheimer理論:NOMO理論
中井浩巳, 星野稔
Mol. Sci. (分子科学) 1 A0010 1 - 22 2007年
Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core-excitation dynamics of BF3
Otsuka, Takao, Nakai, Hiron
Journal of Computational Chemistry 28 ( 6 ) 1137 - 1144 2007年 [査読有り]
UV-visible and H-1 or C-13 NMR spectroscopic studies on the specific interaction between lithium ions and the anion from tropolone or 4-isopropyltropolone (Hinokitiol) and on the formation of protonated tropolones in acetonitrile or other solvents
Hojo, Masashi, Ueda, Tadaharu, Inoue, Tomonori, Ike, Michitaka, Kobayashi, Masato, Nakai, Hiromi
Journal of Physical Chemistry B 111 ( 7 ) 1759 - 1768 2007年 [査読有り]
Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives
Yamauchi, Yusuke, Akiba, Kin-ya, Nakai, Hiromi
Chemistry Letters 36 ( 9 ) 1120 - 1121 2007年 [査読有り]
Theoretical design of monofunctional psoralen compounds in photochemotherapy
Nakata, Avako, Baba, Takeshi, Nakai, Hiromi
Bulletin of the Chemical Society of Japan 80 ( 7 ) 1341 - 1349 2007年 [査読有り]
Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation
Nakai, Hiromi
International Journal of Quantum Chemistry 107 ( 14 ) 2849 - 2869 2007年 [査読有り]
New expression of the chemical bond in perovskite-type oxides
Shinzato, Yoshifumi, Saito, Yuki, Yukawa, Hiroshi, Morinaga, Masahiko, Baba, Takeshi, Nakai, Hiromi
Pricm 6: Sixth Pacific Rim International Conference on Advanced Materials and Processing, Pts 1-3 561-565 ( PRICM 6 ) 1823 - 1826 2007年 [査読有り]
Molecular orbital study on the oxidation mechanism of hydrazine and hydroxylamine as reducing agents for electroless deposition process
Shimada, Takuya, Tamaki, Amiko, Nakai, Hiromi, Homma, Takayuki
Electrochemistry 75 ( 1 ) 45 - 49 2007年 [査読有り]
Isotope effect in dihydrogen-bonded systems: application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory
Nakai, Hiromi, Ikabata, Yasuhiro, Tsukamoto, Yasuhiro, Imamura, Yutaka, Miyamoto, Kaito, Hoshino, Minoru
Molecular Physics 105 ( 19-22 ) 2649 - 2657 2007年 [査読有り]
Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?
Akama, Tomoko, Fujii, Atsuhiko, Kobayashi, Masato, Nakai, Hiromi
Molecular Physics 105 ( 19-22 ) 2799 - 2804 2007年 [査読有り]
Implementation of divide-and-conquer method including Hartree-Fock exchange interaction
Akama, Tomoko, Kobayashi, Masato, Nakai, Hiromi
Journal of Computational Chemistry 28 ( 12 ) 2003 - 2012 2007年 [査読有り]
Extension of the core-valence-rydberg B3LYP functional to core-excited-state calculations of third-row atoms
Nakata, Ayako, Imamura, Yutaka, Nakai, Hiromi
Journal of Chemical Theory and Computation 3 ( 4 ) 1295 - 1305 2007年 [査読有り]
Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems
Nakai, Hiromi, Kurabayashi, Yuji, Katouda, Michio, Atsumi, Teruo
Chemical Physics Letters 438 ( 1-3 ) 132 - 138 2007年 [査読有り]
Energy density analysis of the chemical bond between atoms in perovskite-type hydrides
Shinzato, Yoshifumi, Yukawa, Hiroshi, Morinaga, Masahiko, Baba, Takeshi, Nakai, Hiromi
Journal of Alloys and Compounds 446 96 - 100 2007年 [査読有り]
Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory
Hoshino, Minoru, Tsukamoto, Yasuhiro, Nakai, Hiromi
International Journal of Quantum Chemistry 107 ( 14 ) 2575 - 2585 2007年 [査読有り]
Description of Core Excitations by Time-Dependent Density Functional Theory with LDA, GGA, Meta-GGA, and Hybrid Functionals
Y. Imamura, T. Otsuka, H. Nakai
J. Comput. Chem. 28 ( 12 ) 2067 - 2074 2007年
Density functional theory study on the reaction mechanism of reductants for electroless Ag deposition process
Shimada, Takuya, Nakai, Hiromi, Homma, Takayuki
Journal of the Electrochemical Society 154 ( 4 ) D273 - D276 2007年 [査読有り]
Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction
Baba, Takeshi, Ishii, Motoki, Kikuchi, Yasualki, Nakai, Hiromi
Chemistry Letters 36 ( 5 ) 616 - 617 2007年 [査読有り]
Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method
Kobayashi, Masato, Imamura, Yutaka, Nakai, Hiromi
Journal of Chemical Physics 127 ( 7 ) 074103 1 - 8 2007年 [査読有り]
Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer
Yamauchi, Yusuke, Ozawa, Shiho, Nakai, Hiromi
Journal of Physical Chemistry a 111 ( 11 ) 2062 - 2066 2007年 [査読有り]
A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons
Shinzato, Yoshifumi, Yukawa, Hiroshi, Morinaga, Masahiko, Baba, Takeshi, Nakai, Hiromi
Acta Materialia 55 ( 20 ) 6673 - 6680 2007年 [査読有り]
Grid-based energy density analysis: Implementation and assessment
Imamura, Yutaka, Takahashi, Asuka, Nakai, Hiromi
Journal of Chemical Physics 126 ( 3 ) 034103 1 - 10 2007年 [査読有り]
Analysis of self-interaction correction for describing core excited states
Imamura, Yutaka, Nakai, Hiromi
International Journal of Quantum Chemistry 107 ( 1 ) 23 - 29 2007年 [査読有り]
Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM
Sodeyama, Keitaro, Nishizawa, Hiroaki, Hoshino, Minoru, Kobayashi, Masato, Nakai, Hiromi
Chemical Physics Letters 433 ( 4-6 ) 409 - 415 2007年 [査読有り]
Collision reactions between CN and C2H2: Short-time Fourier transform analysis of AIMD simulation
Tamaoki, Mari, Sakura, Daisuke, Yamauchi, Yusuke, Nakai, Hiromi
Astrochemistry: From Laboratory Studies to Astronomical Observations 855 2006年 [査読有り]
Periodic-boundary-condition calculation using Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional: Electronic structure of anatase and rutile TiO<SUB>2</SUB>
H. Nakai, J. Heyd, G. E. Scuseria
J. Comput. Chem. Jpn. 5 ( 1 ) 7 - 18 2006年01月
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
Imamura, Y, Nakai, H
Chemical Physics Letters 419 ( 1-3 ) 297 - 303 2006年 [査読有り]
Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional
Nakata, A, Imamura, Y, Otsuka, T, Nakai, H
Journal of Chemical Physics 124 ( 9 ) 094105 1 - 9 2006年 [査読有り]
Implementation of Surján’s density matrix formulae for calculating second-order Møller-Plesset energy
M. Kobayashi, H. Nakai
Chem. Phys. Lett. 420 ( 1-3 ) 250 - 255 2006年 [査読有り]
Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method
Sodeyama, K, Miyamoto, K, Nakai, H
Chemical Physics Letters 421 ( 1-3 ) 72 - 76 2006年 [査読有り]
Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Moller-Plesset perturbation theory
Hoshino, M, Nakai, H
Journal of Chemical Physics 124 ( 19 ) 194110 1 - 10 2006年 [査読有り]
Natural atomic orbital based energy density analysis: Implementation and applications
Baba, T, Takeuchi, M, Nakai, H
Chemical Physics Letters 424 ( 1-3 ) 193 - 198 2006年 [査読有り]
Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface
Nakai, H, Kikuchi, Y
Journal of Computational Chemistry 27 ( 8 ) 917 - 925 2006年 [査読有り]
Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP
Nakata, Ayako, Imamura, Yutaka, Nakai, Hiromi
Journal of Chemical Physics 125 ( 6 ) 064109 1 - 9 2006年 [査読有り]
Second-order Moller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix
Kobayashi, Masato, Akama, Tomoko, Nakai, Hiromi
Journal of Chemical Physics 125 ( 20 ) 204106 1 - 8 2006年 [査読有り]
Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Contribution of the first-order rovibration coupling
Miyamoto, Kaito, Hoshino, Minoru, Nakai, Hiromi
Journal of Chemical Theory and Computation 2 ( 6 ) 1544 - 1550 2006年 [査読有り]
Energy Density Analysis of Kohn-Sham DFT Method and Its Applications
T. Baba, Y. Yamauchi, Y. Kikuchi, Y. Kurabayashi, H. Nakai
Bull. Soc. Discrete Variational Xα. 18 ( 1 ) 7 - 19 2005年12月
Isotope effects in the reaction of H+(H2O)2/D+(D2O)2 with acetone/dimethylsulfoxide
Y. Kawai, Y. Okada, S. Yamaguchi, K. Takeuchi, Y. Yamauchi, H. Nakai
J. Mass Spectrom. Soc. Jpn. 53 ( 6 ) 305 - 308 2005年
Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives
Nakai, H, Baba, T
Journal of Molecular Structure 735 211 - 216 2005年 [査読有り]
Practical performance assessment of accompanying coordinate expansion recurrence relation algorithm for computation of electron repulsion integrals
Katouda, M, Kobayashi, M, Nakai, H, Nagase, S
Journal of Theoretical & Computational Chemistry 4 ( 1 ) 139 - 149 2005年 [査読有り]
Extension of energy density analysis to treating chemical bonds in molecules
Nakai, H, Kikuchi, Y
Journal of Theoretical & Computational Chemistry 4 ( 1 ) 317 - 332 2005年 [査読有り]
Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between CN and C4H6
Tamaoki, M, Yamauchi, Y, Nakai, H
Journal of Computational Chemistry 26 ( 5 ) 436 - 442 2005年 [査読有り]
Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory
Nakai, H, Hoshino, M, Miyamoto, K, Hyodo, S
Journal of Chemical Physics 122 ( 16 ) 16101 1 - 10 2005年 [査読有り]
Principal component analysis with energy density of Calophyllum coumarins
Takeuchi, M, Nakata, A, Nakai, H
Chemistry Letters 34 ( 6 ) 844 - 845 2005年 [査読有り]
Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform: Energy transfer spectrogram
Yamauchi, Y, Nakai, H
Journal of Chemical Physics 123 ( 3 ) 034101 1 - 9 2005年 [査読有り]
Energy density analysis of embedded cluster models for an MgO crystal
Kawamura, Y, Nakai, H
Chemical Physics Letters 410 ( 1-3 ) 64 - 69 2005年 [査読有り]
Synthesis of the pivalamidate-bridged pentanuclear platinum(II,III) linear complexes with Pt center dot center dot center dot Pt interactions
Matsumoto, K, Arai, S, Ochiai, M, Chen, WZ, Nakata, A, Nakai, H, Kinoshita, S
Inorganic Chemistry 44 ( 23 ) 8552 - 8560 2005年 [査読有り]
Density functional theory study on the oxidation mechanisms of aldehydes as reductants for electroless Cu deposition process
T. Shimada, K. Sakata, T. Homma, H. Nakai, T. Osaka
Electrochimica Acta 51 ( 5 ) 906 - 915 2005年 [査読有り]
Characterization of strained Si wafer surface by density functional theory analysis
Sakata, K, Homma, T, Nakai, H, Osaka, T
Electrochimica Acta 51 ( 5 ) 1000 - 1003 2005年 [査読有り]
Reply to "Comment on 'Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory' " [J. Chem. Phys. 123, 237101 (2005)]
Nakai, H, Hoshino, M, Miyamoto, K, Hyodo, S
Journal of Chemical Physics 123 ( 23 ) 237102 2005年 [査読有り]
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue (vol 25, pg 179, 2003)
Nakata, A, Baba, T, Takahashi, H, Nakai, H
Journal of Computational Chemistry 25 ( 3 ) 460 - 460 2004年 [査読有り]
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue
Nakata, A, Baba, T, Takahashi, H, Nakai, H
Journal of Computational Chemistry 25 ( 2 ) 179 - 188 2004年 [査読有り]
New algorithm for the rapid evaluation of electron repulsion integrals: elementary basis algorithm
Nakai, H, Kobayashi, M
Chemical Physics Letters 388 ( 1-3 ) 50 - 54 2004年 [査読有り]
Ab initio molecular orbital study of the electron emission mechanism of TiCl3 as a reductant for an electroless deposition process
Shimada, T, Komatsu, I, Homma, T, Nakai, H, Osaka, T
Electrochemistry 72 ( 6 ) 462 - 465 2004年 [査読有り]
New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula
Kobayashi, M, Nakai, H
Journal of Chemical Physics 121 ( 9 ) 4050 - 4058 2004年 [査読有り]
Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2C2H4 and CO adsorption onto Si(100)-(2×1) surfa
H. Nakai, M. Katouda, Y. Kawamura
J. Chem. Phys., 121 ( 10 ) 4893 - 4900 2004年 [査読有り]
A hybrid approach combining energy density analysis with the interaction energy decomposition method
Kawamura, Y, Nakai, H
Journal of Computational Chemistry 25 ( 15 ) 1882 - 1887 2004年 [査読有り]
Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between NH4+(NH3)(2) and NH3
Yamauchi, Y, Nakai, H, Okada, Y
Journal of Chemical Physics 121 ( 22 ) 11098 - 11103 2004年 [査読有り]
Surface system modeling by the energy density analysis.
Kawamura, Y, Nakai, H
Abstracts of Papers of the American Chemical Society 226 2003年 [査読有り]
Numerical assesment of the ab initio nomo theory.
Sodeyama, K, Nakai, H
Abstracts of Papers of the American Chemical Society 226 2003年 [査読有り]
New algorithm for the rapid computation of molecular integrals: Elementary basis algorithm.
Kobayashi, M, Nakai, H
Abstracts of Papers of the American Chemical Society 226 2003年 [査読有り]
Development of energy density analysis and its applications.
Baba, T, Kawamura, Y, Nakai, H
Abstracts of Papers of the American Chemical Society 226 2003年 [査読有り]
化学ってそういうこと!−夢が広がる分子の世界−
中井浩巳, 日本化学会
化学同人 2003年
Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods
Nakai, H, Sodeyama, K
Journal of Chemical Physics 118 ( 3 ) 1119 - 1127 2003年 [査読有り]
Energy density analysis of internal methyl rotations in halogenated toluenes
Kawamura, Y, Nakai, H
Chemical Physics Letters 368 ( 5-6 ) 673 - 679 2003年 [査読有り]
Reactions of protonated water clusters H+(H2O)(n) (n=1-6) with dimethylsulfoxide in a guided ion beam apparatus
Kawai, Y, Yamaguchi, S, Okada, Y, Takeuchi, K, Yamauchi, Y, Ozawa, S, Nakai, H
Chemical Physics Letters 377 ( 1-2 ) 69 - 73 2003年 [査読有り]
Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds
Nakai, H, Yamauchi, Y, Nakata, A, Baba, T, Takahashi, H
Journal of Chemical Physics 119 ( 8 ) 4223 - 4228 2003年 [査読有り]
Energy density analysis (EDA) of proton transfer reactions in malonaldehyde, tropolone, and 9-hydroxyphenalenone
Nakai, H, Sodeyama, K
Journal of Molecular Structure-Theochem 637 ( 1〜3 ) 27 - 35 2003年 [査読有り]
Molecular orbital study on the reaction process of dimethylamine borane as a reductant for electroless deposition
Homma, T, Tamaki, A, Nakai, H, Osaka, T
Journal of Electroanalytical Chemistry 559 131 - 136 2003年 [査読有り]
Size-dependent reaction cross section of protonated water clusters H+(H2O)(n) (N=2-11) with D2O
Yamaguchi, S, Kudoh, S, Okada, Y, Orii, T, Takeuchi, K, Ichikawa, T, Nakai, H
Journal of Physical Chemistry a 107 ( 50 ) 10904 - 10910 2003年 [査読有り]
The Stability of Ammonia Cluster Ions and Its Relation to Nucleation Rate
Y. Okada, T. Orii, K. Takeuchi, H. Nakai, T. Ichikawa
J. Aerosol Res. Jpn. 17 ( 1 ) 30 - 38 2002年
Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation: Ab initio NO plus MO/HF theory
Nakai, H
International Journal of Quantum Chemistry 86 ( 6 ) 511 - 517 2002年 [査読有り]
Energy density analysis with Kohn-Sham orbitals
Nakai, H
Chemical Physics Letters 363 ( 1-2 ) 73 - 79 2002年 [査読有り]
Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer
Nakai, H, Yamauchi, Y, Matsuda, A, Okada, Y, Takeuchi, K
Journal of Molecular Structure-Theochem 592 ( 1〜3 ) 61 - 67 2002年 [査読有り]
Energy density analysis (EDA) of cis, trans-enol isomerization in malonaldehyde, tropolone and 9-hydroxyphenalenone
Nakai, H, Sodeyama, K
Chemical Physics Letters 365 ( 3-4 ) 203 - 210 2002年 [査読有り]
DFT calculation analysis of the infrared spectra of ethylene adsorbed on Cu(110), Pd(110), and Ag(110)
Itoh, K, Kiyohara, T, Shinohara, H, Ohe, C, Kawamura, Y, Nakai, H
Journal of Physical Chemistry B 106 ( 41 ) 10714 - 10721 2002年 [査読有り]
Ab initio molecular orbital study of the oxidation mechanism of hypophosphite ion as a reductant for an electroless deposition process
Nakai, H, Homma, T, Komatsu, I, Osaka, T
Journal of Physical Chemistry B 105 ( 9 ) 1701 - 1704 2001年 [査読有り]
π*-σ* Hyperconjugation mechanism on the rotational barrier of the methyl group(III):Methyl-azabenzenes in the ground,excited,and anionic states
Y. Kawamura, T. Nagasawa, H. Nakai
J. Chem. Phys. 114 ( 19 ) 8357 - 8363 2001年 [査読有り]
Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: ab initio NO plus MO/CIS theory
Nakai, H, Sodeyama, K, Hoshino, M
Chemical Physics Letters 345 ( 1-2 ) 118 - 124 2001年 [査読有り]
Molecular orbital study on the reaction mechanisms of electroless deposition processes
Homma, T, Komatsu, I, Tamaki, A, Nakai, H, Osaka, T
Electrochimica Acta 47 ( 1-2 ) 47 - 53 2001年 [査読有り]
π-σ* Hyperconjugation mechanism on methyl rotation in cationic state of substituted toluenes
M. Kawai, H. Nakai
Chem. Phys. 273 ( 2-3 ) 191 - 196 2001年 [査読有り]
π*-σ* Hyperconjugation Mechanism on the Rotational Barrier of the Methyl Group (II): 1- and 2-Methylnaphthalenes in the S0, S1, C0, and A<
H. Nakai, M. Kawai
Chem. Phys. Lett. 318 ( 4-5 ) 298 - 304 2000年 [査読有り]
Theoretical study on ammonia cluster ions: Nature of kinetic magic number
Nakai, H, Goto, T, Okada, Y, Orii, T, Takeuchi, K, Ichihashi, M, Kondow, T
Journal of Chemical Physics 112 ( 17 ) 7409 - 7415 2000年 [査読有り]
π*-σ* Hyperconjugation Mechanism on the Rotational Barrier of the Methyl Group (I): Substituted Toluenes in the Ground,Excited and Anionic States
H. Nakai, M. Kawai
J. Chem. Phys. 113 ( 6 ) 2168 - 2174 2000年 [査読有り]
Theoretical study on ammonia cluster ions: nature of thermodynamic magic number
Nakai, H, Goto, T, Ichikawa, T, Okada, Y, Orii, T, Takeuchi, K
Chemical Physics 262 ( 2-3 ) 201 - 210 2000年 [査読有り]
Ab initio molecular orbital study on the oxidation mechanism for dimethylamine borane as a reductant for an electroless deposition process
Homma, T, Nakai, H, Onishi, M, Osaka, T
Journal of Physical Chemistry B 103 ( 10 ) 1774 - 1778 1999年 [査読有り]
Nature of the change in the rotational barrier of the methyl group due to S-0 -> S-1 excitation
Nakai, H, Kawai, M
Chemical Physics Letters 307 ( 3-4 ) 272 - 276 1999年 [査読有り]
Electronic structures of MoF6 and MoOF4 in the ground and excited states: A SAC-CI and frozen-orbital-analysis study
Nakai, H, Morita, H, Tomasello, P, Nakatsuji, H
Journal of Physical Chemistry a 102 ( 11 ) 2033 - 2043 1998年 [査読有り]
Oxidation mechanism of propylene on an Ag surface: dipped adcluster model study
Hu, ZM, Nakai, H, Nakatsuji, H
Surface Science 401 ( 3 ) 371 - 391 1998年 [査読有り]
A theoretical study of the photochemical reductive elimination and thermal oxidative addition of molecular hydrogen from and to the Ir-complex
Hayashi, Y, Nakai, H, Tokita, Y, Nakatsuji, H
Theoretical Chemistry Accounts 99 ( 4 ) 210 - 214 1998年 [査読有り]
An extension of ab initio molecular orbital theory to nuclear motion
Tachikawa, M, Mori, K, Nakai, H, Iguchi, K
Chemical Physics Letters 290 ( 4-6 ) 437 - 442 1998年 [査読有り]
Ab initio molecular orbital model of scanning tunneling microscopy. Benzene and benzene adsorbed on a Ag surface
Hidaka, M, Fujita, T, Nakai, H, Nakatsuji, H
Chemical Physics Letters 264 ( 3-4 ) 371 - 375 1997年 [査読有り]
Theoretical study on the thermal and photochemical isomerization reactions of dicyanoacetylene complex of platinum Pt(PH3)(2)(C4N2)
Nakai, H, Fukada, S, Nakatsuji, H
Journal of Physical Chemistry a 101 ( 6 ) 973 - 980 1997年 [査読有り]
Mechanism of the partial oxidation of ethylene on an Ag surface: dipped adcluster model study
Nakatsuji, H, Nakai, H, Ikeda, K, Yamamoto, Y
Surface Science 384 ( 1-3 ) 315 - 333 1997年 [査読有り]
Electronic structures of the ground and excited states of Mo(CO)(6): SAC-CI calculation and frozen orbital analysis
Morita, H, Nakai, H, Hanada, H, Nakatsuji, H
Molecular Physics 92 ( 3 ) 523 - 534 1997年 [査読有り]
Activation of O-2 on Cu, Ag, and Au surfaces for the epoxidation of ethylene: dipped adcluster model study
Nakatsuji, H, Hu, ZM, Nakai, H, Ikeda, K
Surface Science 387 ( 1-3 ) 328 - 341 1997年 [査読有り]
Theoretical studies on the catalytic activity of Ag surface for the oxidation of olefins
Nakatsuji, H, Hu, ZM, Nakai, H
International Journal of Quantum Chemistry 65 ( 5 ) 839 - 855 1997年 [査読有り]
Theoretical study on the photostimulated desorption of CO from a Pt surface
Nakatsuji, H, Morita, H, Nakai, H, Murata, Y, Fukutani, K
Journal of Chemical Physics 104 ( 2 ) 714 - 726 1996年 [査読有り]
CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study
Zhanpeisov, NU, Nakatsuji, H, Hada, M, Nakai, H, Anpo, M
Catalysis Letters 42 ( 3-4 ) 173 - 176 1996年 [査読有り]
Ab initio molecular orbital model of scanning tunneling microscopy
Fujita, T, Nakai, H, Nakatsuji, H
Journal of Chemical Physics 104 ( 6 ) 2410 - 2417 1996年 [査読有り]
Theoretical study of the ionized electronic structure of the octahedral complex MoF6
Morita, H, Nakai, H, Tomasello, P, Nakatsuji, H
Bulletin of the Chemical Society of Japan 69 ( 7 ) 1893 - 1899 1996年 [査読有り]
Frozen-orbital analysis of the excited states of metal complexes in high symmetry: O-h case
Nakai, H, Morita, H, Nakatsuji, H
Journal of Physical Chemistry 100 ( 39 ) 15753 - 15759 1996年 [査読有り]
THEORETICAL-STUDY ON THE PHOTOCHEMICAL DECOMPOSITION REACTION OF PERMANGANATE ION, MNO4-
NAKAI, H, OHMORI, Y, NAKATSUJI, H
Journal of Physical Chemistry 99 ( 21 ) 8550 - 8555 1995年 [査読有り]
ELECTRONIC MECHANISM OF THE SURFACE-ENHANCED RAMAN-SCATTERING
NAKAI, H, NAKATSUJI, H
Journal of Chemical Physics 103 ( 6 ) 2286 - 2294 1995年 [査読有り]
Theoretical study on the electronic spectrum of TcO4-
Hasegawa, J, Toyota, K, Hada, M, Nakai, H, Nakatsuji, H
Theoretica Chimica Acta 92 ( 6 ) 351 - 359 1995年 [査読有り]
「表面光化学反応の理論展開」
中辻博, 中井浩巳
有機合成化学研究所講演集、第8集 92 - 100 1994年
「固体触媒作用の量子化学」
中辻博, 波田雅彦, 中井浩巳, 福西快文
触媒 36 ( 1 ) 33 - 40 1994年
THEORETICAL-STUDY ON THE GROUND AND EXCITED-STATES OF THE CHROMATE ANION CRO42-
JITSUHIRO, S, NAKAI, H, HADA, M, NAKATSUJI, H
Journal of Chemical Physics 101 ( 2 ) 1029 - 1036 1994年 [査読有り]
MECHANISM OF PHOTOCHEMICAL-REACTION OF PERMANGANATE ION
NAKAI, H, NAKATSUJI, H
Theochem-Journal of Molecular Structure 117 141 - 151 1994年 [査読有り]
固体表面上での化学吸着と触媒反応の電子論
中辻博, 波田雅彦, 中井浩巳
表面科学 14 ( 10 ) 603 - 609 1993年
DIPPED ADCLUSTER MODEL STUDY FOR MOLECULAR AND DISSOCIATIVE CHEMISORPTIONS OF O2 ON AG SURFACE
NAKATSUJI, H, NAKAI, H
Journal of Chemical Physics 98 ( 3 ) 2423 - 2436 1993年 [査読有り]
THEORETICAL-STUDY ON THE METHANE ACTIVATION REACTIONS BY PT, PT(+), AND PT(-) ATOMS
HADA, M, NAKATSUJI, H, NAKAI, H, GYOBU, S, MIKI, S
Theochem-Journal of Molecular Structure 100 ( 2-3 ) 207 - 212 1993年 [査読有り]
DIPPED ADCLUSTER MODEL AND SAC-CI METHOD APPLIED TO HARPOONING, CHEMILUMINESCENCE AND ELECTRON-EMISSION IN HALOGEN CHEMISORPTION ON ALKALI-METAL SURFACE
NAKATSUJI, H, KUWANO, R, MORITA, H, NAKAI, H
Journal of Molecular Catalysis 82 ( 2-3 ) 211 - 228 1993年 [査読有り]
Catalytic reactions of transition metal clusters and surfaces from ab initio theory−cluster and dipped adcluster model studies combined with the SAC/SAC-CI method−
H. Nakatsuji, H. Nakai, M. Hada
‘Metal-ligand interctions: from atoms, to clusters, to surfaces’, Ed. D. R. Salahub, NATO ASI Series, Reidel, Dordrecht 378 251 - 285 1992年 [査読有り]
DIPPED ADCLUSTER MODEL STUDY FOR THE END-ON CHEMISORPTION OF O2 ON AN AG SURFACE
NAKATSUJI, H, NAKAI, H
Canadian Journal of Chemistry-Revue Canadienne De Chimie 70 ( 2 ) 404 - 408 1992年 [査読有り]
POTENTIAL-ENERGY CURVES OF DIOXYGEN ANION SPECIES, O2- AND O2(2-)
NAKATSUJI, H, NAKAI, H
Chemical Physics Letters 197 ( 4-5 ) 339 - 345 1992年 [査読有り]
触媒作用の量子化学
中辻博, 波田雅彦, 中井浩巳
有機合成化学研究所 講演集 5 59 - 72 1991年
金属表面における化学吸着と触媒作用
中井浩巳, 福西快文, 中辻博
季刊化学総説 13 158 - 178 1991年
DIPPED ADCLUSTER MODEL FOR CHEMISORPTIONS AND CATALYTIC REACTIONS ON A METAL-SURFACE - IMAGE FORCE CORRECTION AND APPLICATIONS TO PD-O2 ADCLUSTERS
NAKATSUJI, H, NAKAI, H, FUKUNISHI, Y
Journal of Chemical Physics 95 ( 1 ) 640 - 647 1991年 [査読有り]
THEORETICAL-STUDY ON THE GROUND AND EXCITED-STATES OF MNO4-
NAKAI, H, OHMORI, Y, NAKATSUJI, H
Journal of Chemical Physics 95 ( 11 ) 8287 - 8291 1991年 [査読有り]
THEORETICAL-STUDY ON MOLECULAR AND DISSOCIATIVE CHEMISORPTIONS OF AN O2 MOLECULE ON AN AG SURFACE - DIPPED ADCLUSTER MODEL COMBINED WITH SYMMETRY-ADAPTED CLUSTER-CONFIGURATION INTERACTION METHOD
NAKATSUJI, H, NAKAI, H
Chemical Physics Letters 174 ( 3-4 ) 283 - 286 1990年 [査読有り]
理工系のための一般化学
柴田, 高範, 石原, 浩二, 井村, 考平, 鹿又, 宣弘, 寺田, 泰比古, 中井, 浩巳, 中尾, 洋一, 中田, 雅久, 古川, 行夫, 山口, 正( 担当: 共著, 担当範囲: 3.化学結合)
東京化学同人 2021年01月 ISBN: 9784807909940
化学便覧
日本化学会, 篠原, 久典( 担当: 共編者(共編著者), 担当範囲: 17章 理論化学、計算化学、情報化学)
丸善出版 2021年01月 ISBN: 9784621305218
物理化学
安藤, 耕司, 中井, 浩巳
化学同人 2019年 ISBN: 9784759818475
化学原理の発見:縮重系励起の対称則
H. Nakai
J. Comput. Chem. Jpn. 2012年04月
Description of Core Ionized and Excited States by Density Functional Theory and Time-dependent Density Functional Theory
Y. Imamura, H. Nakai
Advances in the Theory of Atomic and Molecular Systems 2012年04月
How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculation: the case of divide-and-conquer method
M. Kobayashi, H. Nakai
Phys. Chem. Chem. Phys. 2012年03月
Meso-scale Quantum Chemistry
H. Nakai, Y. Imamura, Y. Kikuchi, M. Kobayashi, T. Akama, J. Seino
Meso??? 2012年01月
量子化学に基づく原子・分子のシミュレーション
中井浩巳, 大越昌樹
日本シミュレーション学会誌「シミュレーション」 2011年12月
炭素原子の電子配置
中井浩巳
『炭素学』 2011年10月
理論化学における理論の革新
中井浩巳
「化学のブレークスルー」 2011年10月
ナノ科学のための分割統治量子化学計算法
小林正人, 中井浩巳
ナノ学会会報「次世代スパコン特集」 2011年03月
巨大分子系の量子化学法
中井浩巳
CSJカレントレビュー・シリーズ第8巻「巨大分子系の計算化学−超大型計算機時代の理論化学の新展開」 2011年03月
理論化学における理論の革新
中井浩巳
別冊化学「化学のブレークスルー【理論化学編】」 2010年05月
Divide-and-conquer approaches to quantum chemistry: Theory and implementation
M. Kobayashi, H. Nakai
Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications 2010年02月
Rules for excited states of degenerate systems: Interpretation by frozen orbital analysis
H. Nakai
Advances in the Theory of Atomic and Molecular Systems: Conceptual and Computational Advances in Quantum Chemistry’ Progress in Theoretical Chemistry and Physics 2009年04月
化学の領域を広げる巨大分子の電子状態計算
小林正人, 中井浩巳
化学 2008年11月
Development of linear scaling techniques based on divide-and-conquer method
H. Nakai, T. Akama, M. Kobayashi
Bull. Soc. Discrete Variational Xα 2008年09月
インシリコ・ケミストリー〜高性能量子化学計算環境の構築〜
中井浩巳
早稲田産学連携レビュー2009 2008年09月
メソ物質設計のための線形スケーリング量子化学計算
中井浩巳
化学と工業 2008年08月
エネルギー密度解析による表面モデルの検証および触媒作用の解明
中井浩巳, 菊池那明, 今村穣
触媒 2008年07月
New expression of the chemical bond in hydrides using atomization energies
Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
Adv. Quant. Chem. 2008年01月
原子核と電子の波動関数を同時に決定するためのnon-Born-Oppenheimer理論:NOMO理論
中井浩巳, 星野稔
Mol. Sci. (分子科学) 2007年06月
Nuclear orbital plus molecular orbital (NOMO) theory: Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation
H. Nakai
Int. J. Quant. Chem. (Review) 2007年03月
表面−分子相互作用系の量子化学計算に関する最近の動向
中井浩巳
表面科学 2007年01月
Energy Density Analysis of Kohn-Sham DFT Method and Its Applications
T. Baba, Y. Yamauchi, Y. Kikuchi, Y. Kurabayashi, H. Nakai
Bull. Soc. Discrete Variational Xα. 2005年11月
化学ってそういうこと!−夢が広がる分子の世界−
中井浩巳, 日本化学会
化学同人 2003年
化学ってそういうこと!ー夢が広がる分子の世界ー
化学同人社 2003年01月
固体触媒作用の量子化学
中辻博, 波田雅彦, 中井浩巳, 福西快文
触媒 1994年
表面光化学反応の理論展開
中辻博, 中井浩巳
有機合成化学研究所講演集、第8集 1994年
固体表面上での化学吸着と触媒反応の電子論
中辻博, 波田雅彦, 中井浩巳
表面科学 1993年
Catalytic reactions of transition metal clusters and surfaces from ab initio theory−cluster and dipped adcluster model studies combined with the SAC/SAC-CI method−
H. Nakatsuji, H. Nakai, M. Hada
‘Metal-ligand interctions: from atoms, to clusters, to surfaces’, Ed. D. R. Salahub, NATO ASI Series, Reidel, Dordrecht 1992年
触媒作用の量子化学
中辻博, 波田雅彦, 中井浩巳
有機合成化学研究所 講演集 1991年
金属表面における化学吸着と触媒作用
中井浩巳, 福西快文, 中辻博
季刊化学総説 1991年
CeO2への異種カチオンドープによる担持Fe凝集抑制
三瓶大志, 村上洸太, 水谷優太, 石川敦之, 比護拓馬, 常木英昭, 中井浩巳, 関根泰
触媒討論会討論会A予稿集(CD-ROM) 126th 2020年
量子化学的記述子を用いた反応予測手法の開発と予測に寄与する記述子の解析
藤波美起登, 清野淳司, 中井浩巳
化学工業 70 31 - 37 2019年12月 [招待有り]
記事・総説・解説・論説等(学術雑誌)
DCDFTBMDプログラムの公開
西村 好史, 吉川 武司, 中井 浩巳
Journal of Computer Chemistry, Japan 17 ( 5 ) A21 - A27 2019年03月
記事・総説・解説・論説等(学術雑誌)
電場を用いたアンモニア合成における卑金属触媒の探索
田中雄太, 村上洸太, 堺竜哉, 都甲健太, 伊東一陽, 石川敦之, 比護拓馬, 矢部智宏, 小河脩平, 池田昌稔, 常木英昭, 常木英昭, 中井浩巳, 関根泰
触媒討論会講演予稿集(CD-ROM) 123rd 2019年
電場アンモニア合成におけるSrZrO3担体へのドープ効果
田中雄太, 村上洸太, 林流石, 堺竜哉, 石川敦之, 小河脩平, 常木英昭, 萩庭尚道, 中井浩巳, 関根泰
触媒討論会討論会A予稿集(CD-ROM) 124th 2019年
人工知能を用いた化学反応の予測と反応条件最適化
藤波美起登, 清野淳司, 中井浩巳
マテリアルズ・インフォマティクスによる材料開発と活用集(技術情報協会)、第8章 379 - 384 2019年01月 [招待有り]
記事・総説・解説・論説等(商業誌、新聞、ウェブメディア)
理論化学とインフォマティクスの融合による反応設計
藤波 美起登, 清野 淳司, 中井 浩巳
化学と工業 71 ( 8 ) 2018年08月 [招待有り]
表面プロトン伝導を用いたアンモニア合成の反応メカニズム
村上洸汰, 中坪秀彰, 真鍋亮, 上手裕紀子, 久井雄大, 小河脩平, 常木英昭, 池田昌稔, 石川敦之, 中井浩巳, TRULS Norby, 関根泰
触媒討論会討論会A予稿集 122nd 2018年
表面プロトン伝導を用いたアンモニア合成
村上洸太, 中坪秀彰, 真鍋亮, 上手裕紀子, 久井雄大, 小河脩平, 常木英昭, 池田昌稔, 石川敦之, 中井浩巳, NORBY Truls, 関根泰
固体イオニクス討論会講演要旨集 44th 2018年
インフォマティクスとの融合による理論化学研究
清野 淳司, 中井 浩巳
化学工業 69 ( 1 ) 53 - 58 2018年01月 [招待有り]
分割統治型密度汎関数強束縛 (DC-DFTB)法に対する最近の開発と応用
西村 好史, 中井 浩巳
分子シミュレーション研究会会誌アンサンブル 20 ( 1 ) 18 - 23 2018年01月
記事・総説・解説・論説等(学術雑誌)
インフォマティクスとの融合による理論化学研究の推進
清野 淳司, 中井 浩巳
PETROTECH 40 353 2017年05月 [招待有り]
人工知能を用いた化学反応の予測: 新材料開発のスピードアップに向けて
藤波 美起登, 清野 淳司, 中井 浩巳
Material Stage 17 70 2017年02月 [招待有り]
インフォマティクスによる反応の設計と予測- コンピュータを用いた化学反応の予言を目指して
藤波 美起登, 清野 淳司, 中井 浩巳
化学 71 68 2016年11月 [招待有り]
分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法によるナノスケール系化学反応シミュレーション
西村 好史, 中井 浩巳
分子シミュレーション研究会会誌アンサンブル 18 ( 2 ) 95 - 101 2016年04月
記事・総説・解説・論説等(学術雑誌)
Special Issue: Seventh congress of the international society for theoretical chemical physics
Hiromi Nakai, Kazunari Yoshizawa, Koji Ando, Takahito Nakajima, Erkki J. Braendas
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 113 ( 3 ) 171 - 172 2013年02月
その他
Development of Divide-and-Conquer Quantum Chemical Code for Biomolecules and Nano Materials
M. Kobayashi, P. Saparpakorn, H. Nakai
31st Annual Conference of Japan Society for Simulation Technology 2012年
平成28年度 科学技術分野 文部科学大臣表彰
2016年05月 文部科学省
第33回 学術賞
2016年03月 日本化学会
2011年度ポープルメダル
2011年
日本コンピュータ化学会 2010年度 学会賞
2011年 日本コンピュータ化学会
日本コンピュータ化学会 学会賞
2011年
日本コンピュータ化学会 論文賞(吉田賞)
2009年 日本コンピュータ化学会
QSCP奨励賞
2006年08月
日本エアロゾル学会論文賞
2002年
孤立分子・孤立軌道の特異性に基づく蓄電材料機能の革新
研究期間:
光受容タンパク質の量子的分子動力学シミュレーションによる遍在プロトンの機能解明
日本学術振興会 科学研究費助成事業 基盤研究(S)
研究期間:
中井 浩巳, 高野 光則
相対論的2成分法に対する新しいハイブリッド密度汎関数の開発
日本学術振興会 科学研究費助成事業 特別研究員奨励費
研究期間:
中井 浩巳, MAIER TONI
ユビキタス水素の機能とダイナミクスに関する理論的研究
日本学術振興会 科学研究費助成事業 基盤研究(A)
研究期間:
中井 浩巳, 安藤 耕司
凝縮系の熱力学量に対する高精度量子化学計算法の開発
日本学術振興会 科学研究費助成事業 挑戦的萌芽研究
研究期間:
中井 浩巳, 石川 敦之
ユビキタス水素の機能とダイナミクスに関する理論的研究
科学研究費助成事業(早稲田大学) 科学研究費助成事業(基盤研究(A))
研究期間:
実時間発展形式の分子理論の開発および非平衡過程への実践的応用
科学研究費助成事業(早稲田大学) 科学研究費助成事業(挑戦的萌芽研究)
研究期間:
実時間発展形式の分子理論の開発および非平衡過程への実践的応用
日本学術振興会 科学研究費助成事業 挑戦的萌芽研究
研究期間:
中井 浩巳, 斉藤 真司
高速化量子ダイナミックス理論の開発
日本学術振興会 科学研究費助成事業 特定領域研究
研究期間:
中井 浩巳, 今村 穣, 小林 正人, 佐藤 健, 菊地 那明, 渥美 照夫, 菊池 那明, 今村 穣, 星野 稔, 山内 佑介
6配位の炭素およびリンを中心原子とする超原子価化合物の創製
日本学術振興会 科学研究費助成事業 基盤研究(C)
研究期間:
秋葉 欣哉, 中井 浩巳, 菊池 那明
電子および原子核波動関数の同時決定法の開発とその応用
日本学術振興会 科学研究費助成事業 萌芽研究
研究期間:
中井 浩巳, 星野 稔, 山内 佑介, 菊池 那明, 袖山 慶太郎
量子化学計算におけるLinear-Scaling法の開発とその応用
日本学術振興会 科学研究費助成事業 若手研究(A)
研究期間:
中井 浩巳
表面励起プロセスの電子的メカニズムに関する理論的研究
日本学術振興会 科学研究費助成事業 特定領域研究
研究期間:
中井 浩巳, 馬場 健
励起分子と固体触媒の構造・振動状態・反応性に関する理論的研究
日本学術振興会 科学研究費助成事業 特定領域研究(A)
研究期間:
中井 浩巳
ヘテロバイメタリッククラスターの触媒作用に関する理論的研究
日本学術振興会 科学研究費助成事業 奨励研究(A)
研究期間:
中井 浩巳
分子設計による機能性新素材開発
文部科学省
研究期間:
励起分子の構造・振動状況・反応性に対する新しい理論的取り扱い
日本学術振興会 科学研究費助成事業 特定領域研究(A)
研究期間:
中井 浩巳
電極表面のSTM観察とナノオーダー加工に関する理論的研究
日本学術振興会 科学研究費助成事業 特定領域研究(A)
研究期間:
中井 浩巳
光誘起分子構造ダイナミックスの時間分解分光
日本学術振興会 科学研究費助成事業 基盤研究(B)
研究期間:
高橋 博彰, 伊藤 紘一, 中井 浩巳, ZADKOV Victo, KOROTEEY Nik, 酒井 誠, VICTORN Zado, NIKOLAIL Kor, 岩田 耕一
固体表面場における触媒反応の電子的メカニズムに関する理論的研究
日本学術振興会 科学研究費助成事業 重点領域研究
研究期間:
中井 浩巳
固体表面及び表面吸着種の励起ダイナミックスに関する理論的研究
日本学術振興会 科学研究費助成事業 基盤研究(C)
研究期間:
中井 浩巳
SAC-CI法を中核とする大規模計算システムの構築と実用化
日本学術振興会 科学研究費助成事業 基盤研究(A)
研究期間:
中辻 博, 江原 正博, 牛尾 二郎, 多田 宰, 中井 浩巳, 波田 雅彦
固体表面場における触媒反応の電子的メカニズムに関する理論的研究
日本学術振興会 科学研究費助成事業 重点領域研究
研究期間:
中井 浩巳
固体表面場における触媒反応の電子的メカニズムに関する理論的研究
日本学術振興会 科学研究費助成事業 重点領域研究
研究期間:
中井 浩巳, 中辻 博
2018年 大越 昌樹, 西村 好史, 周 建斌, 藤代 天佑, 中村 崇玖
相対論的量子化学とインフォマティクスによる均一系触媒を用いた反応予測手法の開発
2017年 清野 淳司
実践的インシリコ・ケミストリーの確立:量子化学計算による材料設計に向けて
2010年 今村 穣, 菊池 那明, 小林 正人, 赤間 知子, 清野 淳司
インシリコ・ケミストリーの確立:分割統治法に基づいた大規模量子化学手法の開発
2009年 今村 穣, 渥美 照夫, 小林 正人, 佐藤 健
実用的分子デバイスの設計および制御に向けた量子化学計算手法の開発
2006年 山内 佑介, 星野 稔
2002年
2000年
1996年
電子状態理論におけるLinear -Scaling法の開発とその応用
アメリカ ライス大学
日本化学会 理事
Asia-Pacific Association of Theoretical & Computational Chemists (APATCC) Board Member
China-Japan-Korea Tripartite Workshop of Theoretical and Computational Chemistry (CJK-WTCC) Chair
Royal Society of Chemistry (RSC) Fellow of Royal Society of Chemistry (FRSC)
World Association of Theoretical and Computational Chemists (WATOC) Board Member
International Society for Theoretical Chemical Physics (ISTCP) Board Member
理論化学会 会長
日本化学会 理論化学・情報化学・計算化学(TIC)ディビジョン 主査