Department of Chemistry, Faculty of Science/Graduate School of Science/School of Science, Kyushu University
![head_img](img/head_img.png)
Publications
Journal papers
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Noise Robustness of Quantum Relaxation for Combinatorial Optimization
Yohichi Suzuki; Rudy Raymond; Hiroshi C. Watanabe; Yuki Sato; Ruho Kondo; Michihiko Sugawara; Naoki Yamamoto
IEEE Transactions on Quantum Engineering DOI -
Fourier transform microwave spectroscopy of the 13C- and 18O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells
Keiichi Tanaka, Kensuke Harada, Yoshihiro Watanabe, and Yasuki Endo
J. Chem. Phys. 160(21), 214311/1–17 (2024) DOI -
Response to “Comment on ‘Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory’” [J. Chem. Phys. 160, 187101 (2024)]
Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
J. Chem. Phys. 160(18), 187102/1–5 (2024) DOI -
Sequential optimal selections of single-qubit gates in parameterized quantum circuits
Kaito Wada, Rudy Raymond, Yuki Sato, and Hiroshi C. Watanabe*
Quantum Science and Technology, 9, 035030 DOI -
2-Aryl-3H-1,3-Benzazaphosphole Oxides: Synthesis, Optical Properties, and Excited State Intramolecular Proton Transfer
Hiroaki Nakagomi, Nina Murayama, Rika Takegami, Kaori Fujii, Rio Kitakado, Yoshifumi Kimura, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
Chem. Eur. J. 30 (33), e202400807 (2024) DOI -
Two-component transformation inclusive contraction scheme in the relativistic molecular orbital theory
Ippei Tsuzuki, Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
Chem. Phys. Lett. 840, 141146/1–7 (2024) DOI -
Improved Synthesis of Free Bases of 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoid for Conversion to Silicon(IV) Complexes
Hiroya Suzuki, Ko Furukawa, Mao Minonura, Haruyuki Nakano, Yoshihiro Matano
Bull. Chem. Soc. Jpn. 97 (2), uoad022 (2024) DOI -
Assessment of the Applicability of the LFC/3D-RISM-SCF Scheme for pKa Prediction in Methanol Solutions
Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano
Chem. Lett. 53 (1), upad009 (2024) DOI -
Generalized Foldy–Wouthuysen transformation for relativistic two-component methods: Systematic analysis of two-component Hamiltonians
Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
J. Comput. Chem. 45(9), 523–535 (2024) DOI -
Optimal parameter configurations for sequential optimization of the variational quantum eigensolver
Katsuhiro Endo, Yuki Sato, Rudy Raymond, Kaito Wada, Naoki Yamamoto, and Hiroshi C. Watanabe*
Phys. Rev. Research 5, 043136 (2023) DOI -
Synthesis, Structure, and Redox and Optical Properties of 5,10,15,20-Tetraaryl-5-azaporphyrinium Salts
Yuta Kudoh, Emi Suzuki, Hikari Ochiai, Kakeru Ise, Yoshifumi Kimura, Mao Minoura, Haruyuki Nakano, and Yoshihiro Matano
Chem. Eur. J. 29 (61), e202302148 (2023) DOI -
Variational quantum algorithm for generalized eigenvalue problems and its application to the finite-element method
Yuki Sato, Hiroshi C. Watanabe, Rudy Raymond, Ruho Kondo, Kaito Wada, Katsuhiro Endo, Michihiko Sugawara, and Naoki Yamamoto
Phys. Rev. A 108(2), 022429/1–16 (2023) DOI -
Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory
Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
J. Chem. Phys. 159(5), 054105/1–19 (2023) DOI -
Selective molecular recognition of amino acids and their derivatives by cucurbiturils in aqueous solution: An MD/3D-RISM study
Natthiti Chiangraeng, Haruyuki Nakano, Piyarat Nimmanpipug, and Norio Yoshida
J. Mol. Liq. 386 (15), 122503/1–12 (2023) DOI -
Optimizing Parameterized Quantum Circuits With Free-Axis Single-Qubit Gates
Hiroshi C. Watanabe*, Rudy Raymond*, Yu-Ya Ohnishi, Eriko Kaminishi, and Michihiko Sugawara
IEEE Trans. Quantum Eng. 4, 3101016/1–16 (2023) DOI -
Synthesis and optical properties of 3,5-bis(10-phenylanthracen-9-yl)benzene-appended porphyrins
Akane Umemiya , Haruyuki Nakano , Nanami Iwaya , Tadaaki Ikoma, and Yoshihiro Matano
J. Porphyr. Phthalocyanines 27(07–10), 1241–1252 (2023) DOI -
Theoretical Analysis of the Role of Water in Ligand Binding to Cucurbit[n]uril of Different Sizes
Natthiti Chiangraeng, Haruyuki Nakano, Piyarat Nimmanpipug, and Norio Yoshida
J. Phys. Chem. B 127, 3651-3662 (2023) DOI -
Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model
Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
J. Comput. Chem. 44(1), 5–14 (2022) DOI -
9-(Diphenylphosphoryl)-10-(phenylethynyl)anthracene Derivatives: Synthesis and Implications for the Substituent and Solvent Effects on the Light-Emitting Properties
Nina Murayama, Joel Hao Jorolan, Mao Minoura, Haruyuki Nakano, Tadaaki Ikoma, and Yoshihiro Matano
ChemPhotoChem, 6(9), e202200100/1–11 (2022) DOI -
Computational Analysis of the SARS-CoV-2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory
Norio Yoshida, Yutaka Maruyama, Ayori Mitsutake, Akiyoshi Kuroda, Ryo Fujiki, Kodai Kanemaru, Daisuke Okamoto, Alexander E. Kobryn, Sergey Gusarov, and Haruyuki Nakano
J. Chem. Info. Model 62 2889-2898 (2022) DOI -
Implementation of solvent polarization in three-dimensional reference interaction-site model self-consistent field theory
Norio Yoshida, Tsuyoshi Yamaguchi, Haruyuki Nakano
Chem. Phys. Lett., 797, 139579 (2022) DOI -
Copper(II) Complexes of 10,20-Diaryl-5,15-diazaporphyrin: Alternative Synthesis, Excited State Dynamics, and Substituent Effect on the 1O2-Generation Efficiency
Hikari Ochiai, Tomoaki Miura, Tadaaki Ikoma, Mao Minoura, Haruyuki Nakano, and Yoshihiro Matano
Bull. Chem. Soc. Jpn. 95(3), 427–432 (2022) DOI -
Synthesis, Optical Properties, and Electrochemical Behavior of 5, 10, 15, 20-Tetraaryl-5, 15-diazaporphyrin-Amine Hybrids
Yuna Satoh, Yutaro Fujita, Naoya Muramatsu, Ko Furukawa, Tadaaki Ikoma, Mao Minoura, Haruyuki Nakano, and Yoshihiro Matano
ChemPlusChem 86(10), 1476–1486 (2021) DOI -
Modeling the interaction of SARS-CoV-2 binding to the ACE2 receptor via molecular theory of solvation
Alexander E. Kobryn, Yutaka Maruyama, Carlos A. Velazquez-Martinez, Norio Yoshida, Sergey Gusarov
New Journal of Chemistry, 45, 15448-15457 (2021) DOI -
Temperature-Responsive Morphology Formation of PS-b-PI copolymer: A Dissipative Particle Dynamics Simulation Study
Natthiti Chiangraeng, Ukrit Keyen, Norio Yoshida and Piyarat Nimmanpipug
Soft Matter, 17 6248-6258 (2021) DOI -
Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site model theory combined with time-dependent density functional theory
Tsuyoshi Yamaguchi, Norio Yoshida
Journal of Chemical Physics,154 044504 (2021) DOI -
A computational method to simulate global conformational changes of proteins induced by cosolvent
Shoichi Tanimoto, Koichi Tamura, Shigehiko Hayashi, Norio Yoshida, Haruyuki Nakano
Journal of Computational Chemistry, 42 552-563 (2021) DOI -
Doubly Strapped Redox-Switchable 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids: Promising Platforms for the Evaluation of Paratropic and Diatropic Ring-Current Effects
Hikari Ochiai, Ko Furukawa, Haruyuki Nakano, and Yoshihiro Matano
J. Org. Chem.86(3), 2283–2296 (2021) DOI -
Relativistic two-electron repulsion operator formulas for the Douglas–Kroll method
Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
Chem. Phys. Lett. 762, 138158 (2021) DOI -
Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory
Tsuyoshi Yamaguchi, Norio Yoshida
J. Chem. Phys., 153 034502 (2020) DOI -
Residue-Specific Binding Mechanisms of Thioflavin T to a Surface of Flat β-Sheets within a Peptide Self-Assembly Mimic
Sae Namioka, Norio Yoshida, Hiroyuki Konno, and Koki Makabe
Biochemistry, 59, 2787-2787 (2020) DOI -
Development of a solvent-polarizable three-dimensional reference interaction-site model theory
Norio Yoshida, Tsuyoshi Yamaguchi
J. Chem. Phys. 152, 114108 (2020) DOI -
Distinct ionic adsorption sites in defective Prussian blue: a 3D-RISM study
Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Akira Nakayama, Haruyuki Nakano, Saree Phongphanphanee
Phys. Chem. Chem. Phys. 21, 22569-22576 (2019) DOI -
Effects of Water Addition on a Catalytic Fluorination of Dienamine
Daiki Kuraoku, Tsunaki Yonamine, Genta Koja, Norio Yoshida, Satoru Arimitsu, Masahiro Higashi
Molecules 24, 3428 (2019) DOI -
Synthesis and optical, magnetic, and electrochemical properties of 5,10,15,20-tetraaryl-5,15-diazaporphyrin — Tertiary amine conjugates
Keisuke Sudoh , Yuna Satoh , Ko Furukawa , Haruyuki Nakano and Yoshihiro Matano
J. Porphyr. Phthalocyanines 24 286-297 (2020) DOI -
Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory
Shoichi Tanimoto, Norio Yoshida, Tsuyoshi Yamaguchi, Seiichiro L. Ten-no, and Haruyuki Nakano
J. Chem. Inf. Model. 59 3770-3781 (2019) DOI -
Relation between Anharmonicity of Free-Energy Profile and Spectroscopy in Solvation Dynamics: Differences in Spectral Broadening and Peak Shift in Transient Hole-Burning Spectroscopy Studied by Equilibrium Molecular Dynamics Simulation
Tsuyoshi Yamaguchi, Norio Yoshida, Katsura Nishiyama
J. Phys. Chem. B, 123, 7036-7042 (2019) DOI -
β-sheet elasticity of peptide self-assembly mimic, PSAM, with a grafted sequence characterized by comprehensive analyses of isomorphous crystals
Hideki Fujiwara, Kenta Hongo, Yuki Hori, Norio Yoshida, Koki Makabe
J. Mol. Liquids, 290,111161/1-9 (2019) DOI -
Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes
Daisuke Okamoto, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
Chem. Phys. Lett. 730, 179–185 (2019) DOI -
Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)–Water Complexes in Aqueous Solution
Chen Yang, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
J. Phys. Chem. A 123(15), 3344–3354 (2019) DOI -
Synthesis of Redox-Switchable 5,15-Dialkyl-10,20-diaryl-5,15-Diazaporphyrins and Diversification of Their N-Alkyl Groups
Mai Mutoh, Keisuke Sudoh, Ko Furukawa, Mao Minoura, Haruyuki Nakano, and Yoshihiro Matano
Asian J. Org. Chem. 8(3), 352–355 (2019) DOI -
Synthesis and properties of redox-switchable zinc complexes of 10,15,20-triaryl-15-aza-5-oxaporphyrin
Keisuke Sudoh, Ko Furukawa, Haruyuki Nakano, Soji Shimizu, and Yoshihiro Matano
Heteroatom Chem. 29(5–6), e21456 (2018) DOI -
Molecular Mechanism of Depolarization-Dependent Inactivation in W366F Mutant of Kv1.2
Hiroko X. Kondo, Norio Yoshida, Matsuyuki Shirota, and Kengo Kinoshita
J. Phys. Chem. B, 122(48), 10825–10833 (2018) DOI -
An Atomistic Model of a Precursor State of Light-Induced Channel Opening of Channelrhodopsin
Cheng Cheng, Motoshi Kamiya, Mizuki Takemoto, Ryuichiro Ishitani, Osamu Nureki, Norio Yoshida, and Shigehiko Hayashi
Biophys. J. 115(7), 1281–1291 (2018) DOI -
A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme
Ryo Fujiki, Yukako Kasai, Yuki Seno, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, and Haruyuki Nakano
Phys. Chem. Chem. Phys. 20(43), 27272–27279 (2018) DOI -
Role of Mg2+ Ions in DNA Hydrolysis by EcoRV, Studied by the 3D-Rerefence Interaction Site Model and Molecular Dynamics
Itaru Onishi, Shunya Sunaba, Norio Yoshida, Fumio Hirata, and Masayuki Irisa
J. Phys. Chem. B. 122(39), 9061–9075 (2018) DOI -
Redox switchable 19π and 18π 5,10,20-triaryl-5,15-diazaporphyrinoid–nickel(II) complexes
Keisuke Sudoh, Takuroh Hatakeyama, Ko Furukawa, Haruyuki Nakano, and Yoshihiro Matano
J. Porphyr. Phthalocyanines 22(7), 542–551 (2018) DOI -
β-Functionalization of 5,15-Diazaporphyrins with Phosphorus, Oxygen, and Sulfur-Containing Substituents
Takuma Sugai, Mao Minoura, Haruyuki Nakano, and Yoshihiro Matano
Bull. Chem. Soc. Jap. 91(8), 1264–1266 (2018) DOI -
A new method for finding the minimum free energy pathway of ions and small molecule transportation through protein based on 3D-RISM theory and the string method
Norio Yoshida
Chem. Phys. Lett. 699, 22–27 (2018) DOI -
Direct and Regioselective Amination of β-Unsubstituted 5,15-Diazaporphyrins with Amines: A Convenient Route to Near-Infrared-Responsive Diazaporphyrin Sensitizers
Satoshi Omomo, Takuma Sugai, Mao Minoura, Haruyuki Nakano, and Yoshihiro Matano
Angew. Chem. Int. Ed. 57(14), 3797–3800 (2018) DOI -
Theoretical analysis of the domain-swapped dimerization of cytochrome c: An MD and 3D-RISM approach
Norio Yoshida, Masahiro Higashi, Hideyoshi Motoki, and Shun Hirota
J. Chem. Phys. 148(2), 025102/1–7 (2018) DOI -
A relationship between the force curve measured by atomic force microscopy in an ionic liquid and its density distribution on a substrate
Ken-ichi Amano, Yasuyuki Yokota, Takashi Ichii, Norio Yoshida, Naoya Nishi, Seiji Katakura, Akihito Imanishi, Ken-ichi Fukui, and Tetsuo Sakka
Phys. Chem. Chem. Phys. 19, 30504–30512 (2017) DOI -
Syntheses, Properties, and Catalytic Activities of Metal(II) Complexes and Free Bases of Redox-Switchable 20π, 19π, and 18π 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids
Keisuke Sudoh, Takaharu Satoh, Toru Amaya, Ko Furukawa, Mao Minoura, Haruyuki Nakano, and Yoshihiro Matano
Chem. Eur. J. 23(64), 16364–16373 (2017) DOI -
Solvatochromism and Preferential Solvation of Brooker's Merocyanine in Water–Methanol Mixtures
Yuichi Tanaka, Yukio Kawashima, Norio Yoshida, and Haruyuki Nakano
J. Comput. Chem. 38(28), 2411–2419 (2017) DOI -
Size-dependent adsorption sites in a Prussian blue nanoparticle: A 3D-RISM study
Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Haruyuki Nakano, and Saree Phongphanphanee
Chem. Phys. Lett. 684, 117–125 (2017) DOI -
Nitrogen-Bridged Metallodiazaporphyrin Dimers: Synergistic Effects of Nitrogen Bridges and meso-Nitrogen Atoms on Structure and Properties
Masahiro Kawamata, Takuma Sugai, Mao Minoura, Yasuhisa Maruyama, Ko Furukawa, Cole Holstrom, Viktor N. Nemykin, Haruyuki Nakano, and Yoshihiro Matano
Chem. Asian J. 12(7), 816–821 (2017) DOI -
Unsymmetrically Substituted Donor–π–Acceptor-Type 5,15-Diazaporphyrin Sensitizers: Synthesis, Optical and Photovoltaic Properties
Satoshi Omomo, Yukihiro Tsuji, Kennichi Sugiura, Tomohiro Higashino, Haruyuki Nakano, Hiroshi Imahori, and Yoshihiro Matano
ChemPlusChem 82(5), 695–704 (2017) DOI -
The ion dependence of carbohydrate binding of CBM36: an MD and 3D-RISM study
Shoichi Tanimoto, Masahiro Higashi, Norio Yoshida, and Haruyuki Nakano
J. Phys.: Condens. Matter 28(34), 344005 (2016) DOI -
Theoretical analysis of complex formation of p-carboxybenzeneboronic acid with a monosaccharide
Yuki Seno, Norio Yoshida, and Haruyuki Nakano
J. Mol. Liq. 217, 93–98 (2016) DOI -
Redox-Switchable 20π-, 19π-, and 18π-Electron 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoid Nickel(II) Complexes
Takaharu Satoh, Mao Minoura, Haruyuki Nakano, Ko Furukawa, and Yoshihiro Matano
Angew. Chem. Int. Ed. 55(6), 2235–2238 (2016) DOI -
Three-Dimensional Reference Interaction Site Model Self-Consistent Field Analysis of Solvent and Substituent Effects on the Absorption Spectra of Brooker's Merocyanine
Yuichi Tanaka, Norio Yoshida, and Haruyuki Nakano
J. Comput. Chem. 36(22), 1655–1663 (2015) DOI -
A 3D-RISM/RISM study of the oseltamivir binding efficiency with the wild-type and resistance-associated mutant forms of the viral influenza B neuraminidase
Jiraphorn Phanich, Thanyada Rungrotmongkol, Daniel Sindhikara, Saree Phongphanphanee, Norio Yoshida, Fumio Hirata, Nawee Kungwan, and Supot Hannongbua
Protein Science 25(1), 147–158 (2016) DOI -
Comparison of electronic effects of β-aryl substituents on optical and electrochemical properties of 5,15-diazaporphyrin π-systems
Satoshi Omomo, Ko Furukawa, Haruyuki Nakano, and Yoshihiro Matano
J. Porphyr. Phthalocyanines 19(6), 775–785 (2015) DOI -
Theoretical analysis of co-solvent effect on the proton transfer reaction of glycine in a water–acetonitrile mixture
Yukako Kasai, Norio Yoshida, and Haruyuki Nakano
J. Chem. Phys. 142(20), 204103/1–9 (2015) DOI -
Correction: 9,9′-Anthryl-anthroxyl radicals: strategic stabilization of highly reactive phenoxyl radicals
Tatsuya Aotake, Mitsuharu Suzuki, Naoki Aratani, Junpei Yuasa, Daiki Kuzuhara, Hironobu Hayashi, Haruyuki Nakano, Tsuyoshi Kawai, Jishan Wu, and Hiroko Yamada
Chem. Commun. 51(24), 5124–5124 (2015) DOI -
9,9′-Anthryl-anthroxyl radicals: strategic stabilization of highly reactive phenoxyl radicals
Tatsuya Aotake, Mitsuharu Suzuki, Naoki Aratani, Junpei Yuasa, Daiki Kuzuhara, Hironobu Hayashi, Haruyuki Nakano, Tsuyoshi Kawai, Jishan Wu, and Hiroko Yamada
Chem. Commun. 51(31), 6734–6737 (2015) DOI -
Synthesis and Photophysical Properties of Two Diazaporphyrin-Porphyrin Hetero Dimers in Polar and Non-Polar Solutions
Fawzi Abou-Chahine, Daisuke Fujii, Hiroshi Imahori, Haruyuki Nakano, Nikolai V. Tkachenko, Yoshihiro Matano, and Helge J. Lemmetyinen
J. Phys. Chem. B 119(24), 7328–7337 (2015) DOI -
Optical, Electrochemical, and Magnetic Properties of Pyrrole- and Thiophene-Bridged 5,15-Diazaporphyrin Dimers
Satoshi Omomo, Yasuhisa Maruyama, Ko Furukawa, Taniyuki Furuyama, Haruyuki Nakano, Nagao Kobayashi, and Yoshihiro Matano
Chem. Eur. J. 21(5), 2003–2010 (2015) DOI -
Water-mediated forces between the nucleotide binding domains generate the power stroke in an ABC transporter
Tomoka Furukawa-Hagiya, Norio Yoshida, Shuntaro Chiba, Tomohiko Hayashi, Tadaomi Furuta, Yoshiro Sohma, and Minoru Sakurai
Chem. Phys. Lett. 616–617, 165–170 (2014) DOI -
N,S,P-Hybrid Donor–π–Acceptor Organic Dyes for Dye-Sensitized Solar Cell: Synthesis, Optical Properties, and Photovoltaic Performances
Yoshihiro Matano, Yukiko Hayashi, Haruyuki Nakano, and Hiroshi Imahori
Heteroatom Chem. 25(6), 533–547 (2014) DOI -
Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method
Norio Yoshida
J. Chem. Phys. 140(21), 214118/1–13 (2014) DOI -
Nonorthogonal molecular orbital method: Single-determinant theory
Yoshihiro Watanabe and Osamu Matsuoka
J. Chem. Phys. 140(20), 204111/1–8 (2014) DOI -
Distinct configurations of cations and water in the selectivity filter of the KcsA potassium channel probed by 3D-RISM theory
Saree Phongphanphanee, Norio Yoshida, Shigetoshi Oiki, and Fumio Hirata
J. Mol. Liq. 200(Part A), 52–58 (2014) DOI -
Massively parallel implementation of 3D-RISM calculation with volumetric 3D-FFT
Yutaka Maruyama, Norio Yoshida, Hiroto Tadano, Daisuke Takahashi, Mitsuhisa Sato, and Fumio Hirata
J. Comput. Chem. 35(18), 1346–1355 (2014) DOI -
Covalently Linked 5,15-Diazaporphyrin Dimers: Promising Scaffolds for Highly Conjugated Azaporphyrin π System
Yoshihiro Matano, Daisuke Fujii, Tarou Shibano, Ko Furukawa, Tomohiro Higashino, Haruyuki Nakano, and Hiroshi Imahori
Chem. Eur. J. 20(12), 3342–3349 (2014) DOI -
Theoretical characterization of the "ridge" in the supercritical region in the fluid phase diagram of water
Masaru Matsugami, Norio Yoshida, and Fumio Hirata
J. Chem. Phys. 140(10), 104511/1–6 (2014) DOI -
Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in NaCl aqueous solution
Yukako Kasai, Norio Yoshida, and Haruyuki Nakano
J. Mol. Liq. 200(Part A), 32–37 (2014) DOI -
Probing "ambivalent" snug-fit sites in the KcsA potassium channel using three-dimensional reference interaction site model (3D-RISM) theory
Saree Phongphanphanee, Norio Yoshida, Shigetoshi Oiki, and Fumio Hirata
Pure and Applied Chem. 86(2), 97–104 (2014) DOI -
Theoretical Study of Salt Effects on the Diels–Alder Reaction of Cyclopentadiene with Methyl Vinyl Ketone Using RISM-SCF Theory
Norio Yoshida, Hidetsugu Tanaka, and Fumio Hirata
J. Phys. Chem. B 117(45), 14115–14121 (2013) DOI -
Solvent dependence of Stokes shift for organic solute-solvent systems: A comparative study by spectroscopy and reference interation-site model-self-consistent-field theory
Katsura Nishiyama, Yasuhiro Watanabe, Norio Yoshida, and Fumio Hirata
J. Chem. Phys. 139(9), 094503/1–11 (2013) DOI -
Extended molecular Ornstein–Zernike integral equation for fully anisotropic solute molecules: Formulation in a rectangular coordinate system
Ryosuke Ishizuka and Norio Yoshida
J. Chem. Phys. 139(8), 084119/1–10 (2013) DOI -
Three-dimensional Reference Interaction Site Model Self-consistent Field Study of the Solvation and Electronic Structures of [Cr(H2O)6]3+ in Aqueous Solution
Shinya Fujishige, Yukio Kawashima, Norio Yoshida, and Haruyuki Nakano
J. Phys. Chem. A 117(34), 8314–8322 (2013) DOI -
Solvent effect on excited states of merocyanines: A theoretical study using the RISM-SCF method
Yuichi Tanaka, Norio Yoshida, and Haruyuki Nakano
Chem. Phys. Lett. 583(17), 69–73 (2013) DOI -
Free Base and Metal Complexes of 5,15-Diaza-10,20-dimesitylporphyrins: Synthesis, Structures, Optical and Electrochemical Properties, and Aromaticities
Yoshihiro Matano, Tarou Shibano, Haruyuki Nakano, Yoshifumi Kimura, and Hiroshi Imahori
Inorg. Chem. 51(23), 12879–12890 (2012) DOI -
Retro-Diels–Alder Approach to the Synthesis of π-Expanded Azuliporphyrins and Their Porphyrinoid Aromaticity
Tetsuo Okujima, Tasuku Kikkawa, Haruyuki Nakano, Hiroshi Kubota, Nobumasa Fukugami, Noboru Ono, Hiroko Yamada, and Hidemitsu Uno
Chem. Eur. J. 18(40), 12854–12863 (2012) DOI -
Elucidating the Molecular Origin of Hydrolysis Energy of Pyrophosphate in Water
Jooyeon Hong, Norio Yoshida, Song-Ho Chong, Chewook Lee, Sihyun Ham, and Fumio Hirata
J. Chem. Theory Comput. 8(7), 2239–2246 (2012) DOI -
Nickel(II) and Copper(II) Complexes of β-Unsubstituted 5,15-Diazaporphyrins and Pyridazine-Fused Diazacorrinoids: Metal-Template Syntheses and Peripheral Functionalizations
Yoshihiro Matano, Tarou Shibano, Haruyuki Nakano, and Hiroshi Imahori
Chem. Eur. J. 18(20), 6208–6216 (2012) DOI -
Placevent: An Algorithm for Prediction of Explicit Solvent Atom Distribution — Application to HIV-1 Protease and F-ATP Synthase
Daniel J. Sindhikara, Norio Yoshida, and Fumio Hirata
J. Comput. Chem. 33(18), 1536–1543 (2012) DOI -
Application of efficient algorithm for solving six-dimensional molecular Ornstein–Zernike equation
Ryosuke Ishizuka and Norio Yoshida
J. Chem. Phys. 136(11), 114106/1–6 (2012) DOI -
Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions
Hiroshi Tatewaki and Yoshihiro Watanabe
Chem. Phys. 389(1–3), 58–63 (2011) DOI -
A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states
Yukio Kawashima, Haruyuki Nakano, Jaewoon Jung, and Seiichiro Ten-no
Phys. Chem. Chem. Phys. 13(24), 11731–11738 (2011) DOI -
Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions
Ryo Ebisuzaki, Yoshihiro Watanabe, Yukio Kawashima, and Haruyuki Nakano
J. Chem. Theory Comput. 7(4), 998–1005 (2011) DOI -
Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study
Tetsuya Sakata, Yukio Kawashima, and Haruyuki Nakano
J. Chem. Phys. 134(1), 014501/1–11 (2011) DOI -
Identification of geometrical isomers using vibrational circular dichroism spectroscopy: a series of mixed-ligand complexes of diamagnetic Co(III) ions
Hisako Sato, Hidemitsu Uno, and Haruyuki Nakano
Dalton Trans. 40(6), 1332–1337 (2011) DOI -
Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study
Tetsuya Sakata, Yukio Kawashima, and Haruyuki Nakano
J. Phys. Chem. A 114(47), 12363–12368 (2010) DOI -
Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
Hiroko Moriyama, Yoshihiro Watanabe, Haruyuki Nakano, Shigeyoshi Yamamoto, and Hiroshi Tatewaki
J. Chem. Phys. 132(12), 124310/1–9 (2010) DOI -
Effect of removing the no-virtual pair approximation on the correlation energy of the He isoelectronic sequence. II. Point nuclear charge model
Yoshihiro Watanabe, Haruyuki Nakano, and Hiroshi Tatewaki
J. Chem. Phys. 132(12), 124105/1–7 (2010) DOI -
Synthesis and Reactions of Phosphaporphyrins: Reconstruction of π-Skeleton Triggered by Oxygenation of a Core Phosphorus Atom
Takashi Nakabuchi, Makoto Nakashima, Shinya Fujishige, Haruyuki Nakano, Yoshihiro Matano, and Hiroshi Imahori
J. Org. Chem. 75(2), 375–389 (2010) DOI -
Valence-bond description of chemical reactions on Born–Oppenheimer molecular dynamics trajectories
Nao Noguchi and Haruyuki Nakano
J. Chem. Phys. 130(15), 154309/1–11 (2009) DOI -
Low-Lying excited states of 7-aminocoumarin derivatives: A theoretical study
Tetsuya Sakata, Yukio Kawashima, and Haruyuki Nakano
Int. J. Quant. Chem. 109(9), 1940–1949 (2009) DOI -
Molecular spinors suitable for four-component relativistic correlation calculations: studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory
Hiroko Moriyama, Haruyuki Tatewaki, Yoshihiro Watanabe, and Haruyuki Nakano
Int. J. Quant. Chem. 109(9), 1898–1904 (2009) DOI -
Electronic Structures of Lanthanide Monofluorides in the Ground State: Frozen-Core Dirac–Fock–Roothaan Calculations
Yuko Wasada-Tsutsui, Yoshihiro Watanabe, and Hirhoshi Tatewaki
Int. J. Quantum Chem. 109(9), 1874–1885 (2009) DOI -
Electron affinity of lead: An ab initio four-component relativistic study
Hiroshi Tatewaki, Shigeyoshi Yamamoto, Hiroko Moriyama, and Yoshihiro Watanabe
Chem. Phys. Lett. 470(4–6), 158–161 (2009) DOI -
Redox-Coupled Complexation of 23-Phospha-21-thiaporphyrin with Group 10 Metals: A Convenient Access to Stable Core-Modified Isophlorin–Metal Complexes
Yoshihiro Matano, Takashi Nakabuchi, Shinya Fujishige, Haruyuki Nakano, and Hiroshi Imahori
J. Am. Chem. Soc. 130(49), 16446–16447 (2008) DOI -
Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
Hiroshi Tatewaki, Shigeyoshi Yamamoto, Yoshihiro Watanabe, and Haruyuki Nakano
J. Chem. Phys. 128(21), 214901/1–8 (2008) DOI -
Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory
Hiroko Moriyama, Yoshihiro Watanabe, Haruyuki Nakano, and Hiroshi Tatewaki
J. Phys. Chem. A 112(12), 2683–2692 (2008) DOI -
Monophosphaporphyrins: Oxidative π-Extension at the Peripherally Fused Carbocycle of the Phosphaporphyrin Ring
Yoshihiro Matano, Makoto Nakashima, Takashi Nakabuchi, Hiroshi Imahori, Shinya Fujishige, and Haruyuki Nakano
Org. Lett. 10(4), 553–556 (2008) DOI -
Synthesis and Aggregation Behavior of meso-Sulfinylporphyrins: Evaluation of S-Chirality Effects on the Self-Organization to S–Oxo-Tethered Cofacial Porphyrin Dimers
Yoshihiro Matano, Tomonori Shinokura, Kazuaki Matsumoto, Hiroshi Imahori, and Haruyuki Nakano
Chem. Asian J. 2(11), 1417–1429 (2007) DOI -
Electronic Structures and Bonding of CeF: A Frozen-Core Four-Component Relativistic Configuration Interaction Study
Yuko Wasada-Tsutsui, Yoshihiro Watanabe, and Hiroshi Tatewaki
J. Phys. Chem. A 111(36), 8877–8883 (2007) DOI -
Remarkable suppression of the excited-state double-proton transfer in the 7-azaindole dimer due to substitution of the dimethylamino group studied by electronic spectroscopy in the gas phase
Xuan Zhang, Yusuke Komoto, Kenji Sakota, Masayuki Nakagaki, Teruo Shinmyozu, Shinkoh Nanbu, Haruyuki Nakano, and Hiroshi Sekiya
Chem. Phys. Lett. 443(4–6), 194–198 (2007) DOI -
Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions
Ryo Ebisuzaki, Yoshihiro Watanabe, and Haruyuki Nakano
Chem. Phys. Lett. 442(1–3), 164–169 (2007) DOI -
Heavy mass effect on excited-state double-proton transfer in the 7-azaindole dimer by Cl substitution
Xuan Zhang, Yusuke Komoto, Kenji Sakota, Masayuki Nakagaki, Haruyuki Nakano, Teruo Shinmyozu, and Hiroshi Sekiya
Chem. Phys. Lett. 441(4–6), 176–180 (2007) DOI -
Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence
Yoshihiro Watanabe, Haruyuki Nakano, and Hiroshi Tatewaki
J. Chem. Phys. 126(17), 174105/1–8 (2007) DOI -
Slow relaxation in heterogeneous Hamiltonian systems: Numerical study compared with Landau–Teller approximation
Yoshihiro Watanabe and Nobuko Fuchikami
Physica A 378(2), 315–328 (2007) DOI -
Observation of a catalytic proton/hydrogen atom relay in microsolvated 7-azaindole-methanol cluster enhanced by a cooperative motion of the hydrogen-bonded network
Kenji Sakota, Yusuke Komoto, Masayuki Nakagaki, Wataru Ishikawa, and Hiroshi Sekiya
Chem. Phys. Lett. 435(1–3), 1–4 (2007) DOI -
Synthesis of a Phosphorus-Containing Hybrid Porphyrin
Yoshihiro Matano, Takashi Nakabuchi, Tooru Miyajima, Hiroshi Imahori, and Haruyuki Nakano
Org. Lett. 8(25), 5713–5716 (2006) DOI -
Gaussian-type function set without prolapse for the Dirac–Fock–Roothaan equation (II): 80Hg through 103Lr
Shigeyoshi Yamamoto, Hiroshi Tatewaki, and Yoshihiro Watanabe
J. Chem. Phys. 125(5), 054106/1–5 (2006) DOI -
Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations
Hiroshi Tatewaki, Yoshihiro Watanabe, Shigeyoshi Yamamoto, and Eisaku Miyoshi
J. Chem. Phys. 125(4), 044309/1–9 (2006) DOI -
A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations
Masayuki Nakagaki, Eriko Nishi, Kenji Sakota, Haruyuki Nakano, and Hiroshi Sekiya
Chem. Phys. 328(1–3), 190–196 (2006) DOI -
A study of the ground state of manganese dimer using quasidegenerate perturbation theory
Shigeyoshi Yamamoto, Hiroshi Tatewaki, Hiroko Moriyama, and Haruyuki Nakano
J. Chem. Phys. 124(12), 124302/1–8 (2006) DOI -
Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions
Makoto Miyajima, Yoshihiro Watanabe, and Haruyuki Nakano
J. Chem. Phys. 124(4), 044101/1–9 (2006) DOI -
Relativistic Gaussian Basis Sets for Molecular Calculations: Fully Optimized Single-Family Exponent Basis Sets for H–Hg
Yoshihiro Watanabe and Hiroshi Tatewaki
J. Comput. Chem. 27(1), 48–52 (2006) DOI -
Correlation energies for He isoelectronic sequence with Z = 2–116 from four-component relativistic configuration interactions
Yoshihiro Watanabe and Hiroshi Tatewaki
J. Chem. Phys. 123(7), 074322/1–7 (2005) DOI -
Internal rotation of methyl group in 2- and 1-methylanthracene studied by electronic spectroscopy and DFT calculations
Masayuki Nakagaki, Eriko Nishi, Kenji Sakota, Kaori Nishi, Haruyuki Nakano, and Hiroshi Sekiya
Chem. Phys. 316(1–3), 178–184 (2005) DOI -
A Microscopic Model for Helical Twisting Power by the Optical Isomers of an Octahedral Metal Complex
Hisako Sato, Akihiko Yamagishi, Jun Yoshida, Haruyuki Nakano, and Naomi Hoshino
Jpn. J. Appl. Phys. 44(6A), 4067–4072 (2005) DOI -
The π→π* excited states of long linear polyenes studied by the CASCI-MRMP method
Yuki Kurashige, Haruyuki Nakano, Yoshihide Nakao, and Kimihiko Hirao
Chem. Phys. Lett. 400(4–6), 425–429 (2004) DOI -
Diverse Structures and Remarkable Oxidizing Ability of Triarylbismuthane Oxides. Comparative Study on the Structure and Reactivity of a Series of Triarylpnictogen Oxides
Yoshihiro Matano, Hazumi Nomura, Teppei Hisanaga, Haruyuki Nakano, Motoo Shiro, and Hiroshi Imahori
Organometallics 23(23), 5471–5480 (2004) DOI -
Gaussian-type function set without prolapse 1H through 83Bi for the Dirac–Fock–Roothaan equation
Hiroshi Tatewaki and Yoshihiro Watanabe
J. Chem. Phys. 121(10), 4528–4533 (2004) DOI -
Selective Catalytic Reduction of Nitric Oxide by Ammonia: The Activation Mechanism
Yuka Kobayashi, Nobuo Tajima, Haruyuki Nakano, and Kimihiko Hirao
J. Phys. Chem. B 108(33), 12264–12266 (2004) DOI -
The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions
Yuki Kurashige, Haruyuki Nakano, and Kimihiko Hirao
J. Phys. Chem. A 108(15), 3064–3067 (2004) DOI -
A non-orthogonal Kohn–Sham method using partially fixed molecular orbitals
Kazushi Sorakubo, Takeshi Yanai, Kenichi Nakayama, Muneaki Kamiya, Haruyuki Nakano, and Kimihiko Hirao
Theor. Chem. Acc. 110(5), 328–337 (2003) DOI -
Gaussian-type function set without prolapse for the Dirac–Fock–Roothaan Equation
Hiroshi Tatewaki and Yoshihiro Watanabe
J. Comput. Chem. 24(15), 1823–1828 (2003) DOI -
Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H2 and HF
Kotaro Yokoyama, Haruyuki Nakano, Kimihiko Hirao, and James P. Finley
Theor. Chem. Acc. 110(3), 185–189 (2003) DOI -
Templating Effects on the Mineralization of Layered Inorganic Compounds: (1) Density Functional Calculations of the Formation of Single-Layered Magnesium Hydroxide as a Brucite Model
Hisako Sato, Akihiro Morita, Kanta Ono, Haruyuki Nakano, Noboru Wakabayashi, and Akihiko Yamagishi
Langmuir 19(17), 7120–7126 (2003) DOI -
Multireference Perturbation Theory with Optimized Partitioning. II. Applications to Molecular Systems
Henryk A. Witek, Haruyuki Nakano, and Kimihiko Hirao
J. Comput. Chem. 24(12), 1390–1400 (2003) DOI -
Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects
Henryk A. Witek, Haruyuki Nakano, and Kimihiko Hirao
J. Chem. Phys. 118(18), 8197–8206 (2003) DOI
Review articles, Conference papers, and Books
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Application of the reference interaction site model self-consistent field method based on the Dirac–Hartree–Fock wave function to a chemical reaction
Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
IOP Conf. Ser.: Mater. Sci. Eng. 1280, 012002/1–4 (2023) DOI -
A Statistical Mechanics Study of the Adsorption Sites of Alkali Ions in Prussian Blue
Nirun Ruankaew, Norio Yoshida, Saree Phongphanphanee
In: Nishiyama K., Yamaguchi T., Takamuku T., Yoshida N. (eds) Molecular Basics of Liquids and Liquid-Based Materials. Physical Chemistry in Action. Springer, Singapore. DOI -
Multiscale Solvation Theory for Nano- and Biomolecules
Norio Yoshida, Hirofumi Sato
In: Nishiyama K., Yamaguchi T., Takamuku T., Yoshida N. (eds) Molecular Basics of Liquids and Liquid-Based Materials. Physical Chemistry in Action. Springer, Singapore. DOI -
Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models
Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, Norio Yoshida
J 4 849–864 (2021) DOI -
Structure and Properties of Supercritical Water: Experimental and Theoretical Characterizations
Norio Yoshida, Masaru Matsugami, Yuichi Harano, Keiko Nishikawa, Fumio Hirata
J, 4 698-726 (2021) DOI -
特集「理論・計算化学による生体分子の機能解明」”液体の積分方程式理論による生体分子機能解析手法”
吉田紀生
化学と工業, 74-8, 588-590 (2021) -
溶液内分子の量子化学計算手法
吉田紀生
理論化学会誌フロンティア, 3 , 81-85 (2021) -
Influence of the Charge on the Thioflavin-T Fluorescence upon Biding to the β-Sheet Surface
Sae Namioka, Norio Yoshida, Hiroyuki Konno, Koki Makabe
PEPTIDE SCIENCE 2020, 15-16 (2021) -
水チャネル蛋白質の動作機構に関する理論的研究
Saree Phongphanphanee, 吉田紀生, 平田文男
脳神経内科 Neurology 94(5), 615-627, (2021) -
Self-consistent treatment of solvation structure with electronic structure based on 3D-RISM theory
Norio Yoshida
Mochizuki, Tanaka, and Fukuzawa (Ed.) "Recent advances of the fragment molecular orbital method - Enhanced performance and applicability", Chapter 27, (Springer Science Japan, 2021) DOI -
Molecular recognition and self-organization in life phenomena studied by a statistical mechanics of molecular liquids, the RISM/3D-RISM theory
Masatake Sugita, Itaru Onishi, Masayuki Irisa, Norio Yoshida, Fumio Hirata
Molecules, 26, 271 (2021) DOI -
The Reference Interaction Site Model Integrated Calculator (RISMiCal) program package for nano- and biomaterials design
N. Yoshida
IOP Conference Series: Materials Science and Engineering, 773, 012062, 2020 DOI -
Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self- consistent field method to the d–d transitions of a transition metal aqua complex
Chen Yang, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
IOP Conf. Series: Materials Science and Engineering, 773, 012061 (2020) DOI -
A 3D-RISM study of water and potassium ion adsorption in Montmorillonite nanoclay
N Ruankaew, A Kristinawati, N Yoshida, and S Phongphanphanee
IOP Conference Series: Materials Science and Engineering, 773, 012060, 2020 DOI -
Solvated lithium ions in defective Prussian blue
Nirun Ruankaew, Norio Yoshida, Saree Phongphanphanee
IOP Conf. Series: Materials Science and Engineerging 526 012032 (2019) DOI -
Statistical Mechanical Integral Equation Approach to Reveal the Solvation Effect on Hydrolysis Free Energy of ATP and Its Analogue
Norio Yoshida and Fumio Hirata
"The Role of Water in ATP Hydrolysis Energy Transduction by Protein Machinery", edited by Makoto Suzuki (Springer Singapore, 2018), Chapter 5, pp. 69–85 DOI -
シトクロムc の多量体形成に関する理論的研究
根木秀佳, 吉田紀生, 廣田俊, 東雅大
J. Comput. Chem. Jan. 17(1), 8–13 (2018) DOI -
Role of Solvation in Drug Design as Revealed by the Statistical Mechanics Integral Equation Theory of Liquids
Norio Yoshida
J. Chem. Inf. Model. 57(11), 2646–2656 (2017) DOI -
液体の統計力学理論による分子認識・会合過程に関する研究
宮田竜彦, 吉田紀生
「材料表面の親水・親油の評価と制御設計」監修 石井淑夫 (株式会社テクノシステム, 2016), 第8章 非平衡界面での諸現象 第10節 -
Molecular Aspects of Solvation Investigated Using Statistical Mechanics
Norio Yoshida and Katsura Nishiyama
"Handbook of Computational Chemistry", edited by Jerzy Leszczynski (Springer Science, 2016), pp. 1–17 DOI -
Theory of Molecular Recognition and Structural Fluctuation of Biomolecules
Fumio Hirata, Norio Yoshida, and Bongsoo Kim
"Molecular Science of Fluctuations Toward Biological Functions", edited by Masahide Terazima, Mikio Kataoka, Ryuichi Ueoka, and Yuko Okamoto (Springer Japan, 2016), Chapter 8, pp. 163–181 DOI -
続・生物工学基礎講座 バイオよもやま話「生体分子の溶媒和理論」
吉田紀生
生物工学会誌 第93巻第8号, 481–486, (2015) -
「基礎化学結合論」(基幹教育シリーズ化学)第2版
中野晴之, 原田賢介, 大橋 和彦, 寺嵜亨, 関谷博
(学術図書出版社,東京,2015) -
液体の統計力学理論によるチャネルタンパクの透過現象解析
吉田紀生
膜 第39巻6号, 379–384, (2014) -
相対論的多参照摂動論とその混合近似二次形式
鈴木聡, 戎崎遼, 渡邉祥弘, 中野晴之
J. Comput. Chem. Jpn. 13(1), 32–42 (2014) DOI -
電子相関の理論と多配置理論
中野晴之
錯体化学会選書10「金属錯体の量子・計算化学」 山口兆, 榊茂好, 増田秀樹 編著(三共出版, 東京, 2014), pp. 1–22 -
飛翔する若手研究者「液体の積分方程式理論による生体分子の分子認識解析」
吉田紀生
化学と工業,Vol. 66 No.12, page 1004–1005, (2013) -
Synthesis and photoreactivity of α-diketone-type precursors of acenes and their use in organic-device fabrication
Mitsuharu Suzuki, Tatsuya Aotake, Yuji Yamaguchi, Nao Noguchi, Haruyuki Nakano, Ken-ichi Nakayama, and Hiroko Yamada
J. Photochem. Photobiol. C 18, 50–70 (2014) DOI -
「基礎化学結合論」(基幹教育シリーズ化学)
中野晴之, 原田賢介, 大橋和彦, 寺嵜亨, 関谷博
(学術図書出版社,東京,2013) -
生体分子と水:液体の積分方程式理論によるアプローチ
吉田紀生
アンサンブル,Vol. 15 No. 1, page 42–48, (2013) DOI -
水と生体分子のハーモニー
吉田紀生, 丸山豊, 清田泰臣, 平田文男, 今井隆志
「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」日本化学会 編(化学同人, 2012), 15章 -
Efficient and Accurate Approximation to Relativistic Multireference Perturbation Theory
Satoshi Suzuki, Ryo Ebisuzaki, Yukio Kawashima, Yoshihiro Watanabe, and Haruyuki Nakano
Kyushu University Global-COE Program, Science for Future Molecular Systems 5, 41–43 (2012) -
Solvent Effect on the Fluorescence Spectra of Coumarin 120 in Water: A Combined Quantum Mechanical and Molecular Mechanical Study
Yukio Kawashima, Satoshi Yamamoto, Tetsuya Sakata, Haruyuki Nakano, Katsura Nishiyama, and Ryo Akiyama
J. Phys. Soc. Jpn. 81, SA024/1–8 (2012) DOI -
多参照理論
中野晴之
計算科学講座6「分子システムの計算科学−電子と原子の織り成す多体系のシミュレーション−」笹井理生 編(共立出版, 東京, 2010), pp. 71–95 -
New Sampling Scheme for Combined Quantum Mechanical and Molecular Mechanical Simulation
Tetsuya Sakata, Yukio Kawashima, and Haruyuki Nakano
Kyushu University Global-COE program, Science for Future Molecular Systems 3, 13–20 (2009) -
Study on Chemical Reactivity Control of Liquid Sodium - Development of Nano-Fluid and its Property, and Applicability to FBR Plant
Jun-Ichi Saito, Kuniaki Ara, Ken-Ichiro Sugiyama, Hiroshi Kitagawa, Haruyuki Nakano, Kan Ogata, and Naoki Yoshioka
ICONE16: Proceeding of the 16th International Conference on Nuclear Engineering - 2008, Vol 1, pp. 559–563 DOI -
Multireference Perturbation Theory with Four-Component General Multiconfigurational Reference Functions
Haruyuki Nakano
Recent Progress in Computational Sciences and Engineering (Proceedings of the International Conferenece of Computational Methods in Sciences and Engineering 2006), Lecture Notes on Computer and Computational Sciences, Vol. 7, edited by T. Simons and G. Maroulis (Brill Academic Publishers, Leiden, 2006) pp. 931–934 -
Recent advances in ab initio, density functional theory, and relativistic electronic structure theory
Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, and Kimihiko Hirao
Theory and Applications of Computational Chemistry: The First 40 Years, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, 2005). pp. 507–557 DOI -
分子軌道法と線形代数
中野晴之
「応用数学ハンドブック」藤原毅夫・平尾公彦・久田俊明・広瀬啓吉 編(丸善, 東京, 2005), pp. 321–331 -
PROPHET4R: Four-Component Relativistic Atomic and Molecular Program Suite
Osamu Matsuoka and Yoshihiro Watanabe
Recent Advances in Computational Chemistry Vol. 5, "RECENT ADVANCES IN RELATIVISTIC MOLECULAR THEORY", edited by K. Hirao and Y. Ishikawa (World Scientific, Singapore, 2004) pp. 247–255 DOI -
Recent Advances in Multireference-Based Perturbation Theory
Haruyuki Nakano and Kimihiko Hirao
Bull. Korean Chem. Soc. 24, 812–816 (2003) DOI -
UTChem—A Program for ab initio Quantum Chemistry
Takeshi Yanai, Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, So Hirata, Yukio Kawashima, Yoshihide Nakao, Muneaki Kamiya, Hideo Sekino, and Kimihiko Hirao
Proceedings of Computational Science—ICCS 2003, Lecture Notes in Computer Science, Vol. 2660, edited by P. M. A. Sloot, D. Abramson, A. Bogdanov, J. J. Dongarra, A. Zomaya, and Y. Gorbachev (Springer-Verlag, Berlin, 2003), pp. 84–95 DOI