992728293031hirofumi satofalsefalsefalseANDfalsefalsefalsefalsefalsefalsefalsefalsefalsefalseHiroki Uratani and Hirofumi Sato "Numerical assessment of time-dependent Kohn–Sham orbitals’ behavior under classical nuclear motion", Theoretical Chemistry Accounts, Vol. 145 (4), 32, 2026MARDOI. Hikaru Oshimo, Yuki Nukumi, Leonardo Sabattini, Kanami Sugiyama, Hirofumi Sato, and Masahiro Higashi "Analysis of solvent effects on the Cu-catalyzed azide-alkyne cycloaddition reaction via three-dimensional reference interaction site model self-consistent field method and solvation free energy decomposition", Journal of Molecular Liquids, (), p. 129355, 2026FEBDOI. Ryusei Morimoto, Hiroki Uratani, Hiroshi Onishi, and Hirofumi Sato "Dopant distributions and band-edge positions in Sr-doped NaTaO3: a first-principles study", Physical Chemistry Chemical Physics, (), 10.1039.D5CP04385A, 2026JANDOI. Rui-Mu Yu, Jin-Ping Li, Sumire Tobe, Shunsuke Yabu, Kanami Sugiayama, Li-Sheng Wang, Hirofumi Sato, Masahiro Higashi, Yoichiro Kuninobu, and Hong-Liang Li "Selective α-Me–C(sp3)–H borylation of methyl sulfides controlled by substrate–ligand electrostatic interaction", Organic Chemistry Frontiers, Vol. 12 (), 5183, 2025MAYDOI. Tsukasa Abe, Satoshi Takahashi, Runyu Chai, Hirofumi Sato, and Shuichi Hiraoka "Catalytic manipulation of reversibility and irreversibility in a supramolecular reaction network to control the self-assembly outcome", Chem, (), p. 102741, 2025SEPDOI. Shunsuke Yabu, Hirofumi Sato, and Masahiro Higashi "Theoretical aspects of Dexter-type excitation energy transfer for understanding optical phenomena on photosynthetic systems", Chemical Physics Reviews, Vol. 6 (1), 011308, 2025MARDOI. Shunsuke Yabu, Hirofumi Sato, and Masahiro Higashi "Development of an Exciton Model of Light-Harvesting Antenna LH2 Considering Charge Transfer States and Their Fluctuations", Journal of Chemical Theory and Computation, (), acs.jctc.5c00697, 2025AUGDOI. Yasunari Tamai, Midori Akiyama, Lorenzo Vallan, Daiki Sasada, Katsuaki Suzuki, Hironori Kaji, Takumi Urakami, Hirofumi Sato, Masahiro Higashi, Seiichiro Izawa, Motohisa Kubota, Tomokazu Umeyama, and Hiroshi Imahori "Energy migration, charge transfer, and charge dissociation in self-assembling nonfullerene acceptor aggregates with zincporphyrin-nonfullerene acceptor dyads", Chemical Science, Vol. 16 (), 15378, 2025JULDOI. Yuma Tanioka, Masayoshi Takase, Mashiro Hamasu, Shogo Hata, Kohei Hashimoto, Shigeki Mori, Yukihide Ishibashi, Yuki Nukumi, Masahiro Higashi, Hirofumi Sato, Tetsuo Okujima, and Hidemitsu Uno "Solvent‐Induced Chirality Inversion in Propeller‐Shaped PDI Oligomers with Bright Circularly Polarized Luminescence", Angewandte Chemie International Edition, (), e202509190, 2025MAYDOI. Ryusei Morimoto, Kanami Sugiyama, Masahiro Higashi, and Hirofumi Sato "An Electronic Structural Analysis of O2-Binding Dicopper Complex: Insights from Spin Magnetism and Molecular Orbitals", Chemistry, Vol. 7 (2), p. 44, 2025MARDOI. Li Hong-Liang, Dai-Yu Li, Jing-Ping Li, Shunsuke Yabu, Lisheng Wang, Hirofumi Sato, Masahiro Higashi, and Yoichiro Kuninobu "Ligand-Enabled Enantio- and Site-selective Remote C-H Arylation of 2-(2-Phenpropyl)pyridine Derivatives", Organic Chemistry Frontiers, Vol. 12 (), 2232, 2025JANDOI. Kanami Sugiyama, Hiroaki Nakagomi, Yoshihiro Matano, Yoshifumi Kimura, Hirofumi Sato, and Masahiro Higashi "Theoretical Study on the Solvent-Dependent Optical Properties of 2-Aryl-3H–1,3-benzazaphosphole Oxide", The Journal of Physical Chemistry B, Vol. 129 (10), 2701, 2025FEBDOI. Kosuke Imamura, Daisuke Yokogawa, and Hirofumi Sato "Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids", The Journal of Chemical Physics, Vol. 160 (5), 050901, 2024FEBDOI. Kosuke Imamura, Tomokazu Yasuike, and Hirofumi Sato "Nonorthogonal basis adapted parameter-free complex absorbing potential and its application to open-boundary cluster model", Bulletin of the Chemical Society of Japan, Vol. 97 (11), uoae108, 2024NOVDOI. Tsukasa Abe, Keisuke Takeuchi, Masahiro Higashi, Hirofumi Sato, and Shuichi Hiraoka "Rational design of metal–organic cages to increase the number of components via dihedral angle control", Nature Communications, Vol. 15 (1), 7630, 2024SEPDOI. Kai Wang, Seihou JINNAI, Takumi Urakami, Hirofumi Sato, Masahiro Higashi, Sota Tsujimura, Yasuhiro Kobori, Rintaro Adachi, Akira Yamakata, and Yutaka Ie "Nonfullerene Acceptors Bearing Spiro‐Substituted Bithiophene Units in Organic Solar Cells: Tuning the Frontier Molecular Orbital Distribution to Reduce Exciton Binding Energy", Angewandte Chemie, (), e202412691, 2024AUGDOI. Kosuke Imamura, Tomokazu Yasuike, and Hirofumi Sato "Open-boundary cluster model with a parameter-free complex absorbing potential", The Journal of Chemical Physics, Vol. 160 (3), 034103, 2024JANDOI. Akira Yamakata, Kosaku Kato, Takumi Urakami, Sota Tsujimura, Kasumi Murayama, Masahiro Higashi, Hirofumi Sato, Yasuhiro Kobori, Tomokazu Umeyama, and Hiroshi Imahori "Boosting charge separation in organic photovoltaics: unveiling dipole moment variations in excited non-fullerene acceptor layers", Chemical Science, Vol. 15 (32), 12686, 2024JANDOI. Kosuke Imamura, Daisuke Yokogawa, and Hirofumi Sato "Spin–Spin Coupling Constant Based on Reference Interaction Site Model Self-Consistent Field with Constrained Spatial Electron Density", The Journal of Physical Chemistry Letters, (), pp. 7473-7481, 2024JULDOI. Yudai Ichikawa, Kanami Sugiyama, Masahiro Higashi, Shuichi Hiraoka, and Hirofumi Sato "A coarse-grained analysis on coordination self-assembly of a caged dinuclear palladium complex", Chemistry Letters, Vol. 53 (6), upae099, 2024JUNDOI. Taichi Kurita, Masahiro Higashi, Joan Gimenez-Dejoz, Seiya Fujita, Hirotaka Uji, Hirofumi Sato, and Keiji Numata "Synthesis of All-Peptide-Based Rotaxane from a Proline-Containing Cyclic Peptide", Biomacromolecules, Vol. 25 (6), 3661, 2024MAYDOI. Tanaka Yuichi, Sato Hirofumi, and Hiroshi Nakano "Computational dielectric spectroscopy on solid–solution interface by time-dependent voltage applied molecular dynamics simulation", JOURNAL OF CHEMICAL PHYSICS, Vol. 160 (14), p. 144103, 2024APRDOI. Yuki Nukumi, Hirofumi Sato, Ryosuke Saito, and Masahiro Higashi "Computational analysis of the thermodynamic stability and isomeric composition of cholestane", Organic Geochemistry, Vol. 195 (), 104841, 2024SEPDOI. Takayuki Umakoshi, Takumi Urakami, Haruki Kidoguchi, Keishi Yang, Prabhat Verma, Hirofumi Sato, Masahiro Higashi, and Ikuko Tsukamoto "Raman Spectroscopic and DFT Study of COA-Cl and Its Analogues", The Journal of Physical Chemistry A, Vol. 127 (8), 1849, 2023FEBDOI. Atsushi Okazawa, Naoki Sanada, Satoshi Takahashi, Hirofumi Sato, and Shuichi Hiraoka "Pathway selection in the self-assembly of Rh4L4 coordination squares under kinetic control", Communications Chemistry, Vol. 6 (1), 248, 2023NOVDOI. Tomokazu Umeyama, Daizu Mizutani, Yuki Ikeda, W. Ryan Osterloh, Futa Yamamoto, Kosaku Kato, Akira Yamakata, Masahiro Higashi, Takumi Urakami, Hirofumi Sato, and Hiroshi Imahori "An emissive charge-transfer excited-state at the well-defined hetero-nanostructure interface of an organic conjugated molecule and two-dimensional inorganic nanosheet", Chemical Science, Vol. 14 (42), pp. 11914-11923, 2023OCTDOI. Satoshi Takahashi, Tsukasa Abe, Hirofumi Sato, and Shuichi Hiraoka "Pathway bias and emergence of quasi-irreversibility in reversible reaction networks: Extension of Curtin-Hammett principle", Chem, Vol. 9 (10), 2971, 2023JULDOI. Kaho Nakatani and Hirofumi Sato "A geminal theory based on the generalized electron pairing", The Journal of Chemical Physics, Vol. 158 (21), p. 211104, 2023JUNDOI. Sara Suzuki, Soni Aman Govind, Kosuke Imamura, Hideki Yorimitsu, Hiroshi Shinokubo, Masahiro Higashi, and Hirofumi Sato "Unique solvent effect of water in radical cyclization reaction", Chemical Physics Letters, Vol. 826 (), p. 140641, 2023SEPDOI. Kaho Nakatani and Hirofumi Sato "A Geminal Method Based on the Generalized Electron Pairing Applied to the Heisenberg Model of Hydrocarbons", Chemistry Letters, Vol. 52 (4), pp. 254-258, 2023APRDOI. Yuji Takabayashi, Hirofumi Sato, and Masahiro Higashi "Theoretical analysis of the coordination-state dependency of the excited-state properties and ultrafast relaxation dynamics of bacteriochlorophyll a", Chemical Physics Letters, (), p. 140669, 2023JUNDOI. Sara Suzuki, Kosuke Imamura, Kaori Fujii, Yoshifumi Kimura, Yoshihiro Matano, Masahiro Higashi, and Hirofumi Sato "Theoretical study on counter anion- and solvent-dependent fluorescence quenching mechanism of 2-phenylbenzo[b]phospholium salts", Journal of Molecular Liquids, Vol. 382 (), p. 121934, 2023JULDOI. Satoshi Takahashi, Satoru Iuchi, Shuichi Hiraoka, and Hirofumi Sato "Theoretical and computational methodologies for understanding coordination self-assembly complexes", Physical Chemistry Chemical Physics, Vol. 25 (), 14659, 2023JUNDOI. Ken Takahashi, Hirofumi Sato, and Hiroshi Nakano "Iterative constant voltage molecular dynamics simulation on electrochemical interface at desired electrode potential", Chemical Physics Letters, (), p. 140668, 2023JUNDOI. Kaho Nakatani, Hirofumi Sato, and Ryoichi Fukuda "Catalyzed E/Z isomerization mechanism of stilbene using para-benzoquinone as a triplet sensitizer", Physical Chemistry Chemical Physics, Vol. 24 (3), 1712, 2022UNDDOI. Ken Takahashi, Hiroshi Nakano, and Hirofumi Sato "Accelerated constant-voltage quantum mechanical/molecular mechanical method for molecular systems at electrochemical interfaces", The Journal of Chemical Physics, Vol. 157 (23), 234107, 2022DECDOI. Kosuke Imamura, Daisuke Yokogawa, Masahiro Higashi, and Hirofumi Sato "Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution", The Journal of Chemical Physics, Vol. 157 (20), p. 204105, 2022NOVDOI. Xue Peng, Yuki Hirao, Shunsuke Yabu, Hirofumi Sato, Masahiro Higashi, Takuya Akai, Shigeyuki Masaoka, Harunobu Mitsunuma, and Motomu Kanai "A Catalytic Alkylation of Ketones via sp3 C–H Bond Activation", The Journal of Organic Chemistry, Vol. 88 (10), 6333, 2022JUNDOI. Akihiko Takamatsu, Masahiro Higashi, and Hirofumi Sato "Free Energy and Solvation Structure Analysis for Adsorption of Aromatic Molecules at Pt(111)/Water Interface by 3D-RISM Theory", Chemistry Letters, Vol. 51 (7), pp. 791-795, 2022JULDOI. Kaho Nakatani, Masahiro Higashi, and Hirofumi Sato "Extraction of local spin-coupled states by second quantized operators", The Journal of Chemical Physics, Vol. 157 (1), p. 014112, 2022JULDOI. Ken Takahashi, Hiroshi Nakano, and Hirofumi Sato "Unified polarizable electrode models for open and closed circuits: Revisiting the effects of electrode polarization and different circuit conditions on electrode–electrolyte interfaces", The Journal of Chemical Physics, Vol. 157 (1), p. 014111, 2022JULDOI. Kaho Nakatani, Sho Teshigawara, Yuta Tanahashi, Kento Kasahara, Masahiro Higashi, and Hirofumi Sato "Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate", Physical Chemistry Chemical Physics, Vol. 24 (27), 16453, 2022UPPDOI. Kosuke Imamura, Masahiro Higashi, Yoji Kobayashi, Hiroshi Kageyama, and Hirofumi Sato "Chemical Shift of Solvated Hydride Ion: Comparative Study with Solvated Fluoride Ion", The Journal of Physical Chemistry B, Vol. 126 (16), 3090, 2022APRDOI. Tomoaki Yagi and Hirofumi Sato "Self-consistent construction of grand potential functional with hierarchical integral equations and its application to solvation thermodynamics", The Journal of Chemical Physics, Vol. 156 (5), p. 054116, 2022FEBDOI. Yuichiro Yoshida, Satoru Iuchi, and Hirofumi Sato "A quantum chemical model for a series of self-assembled nanocages: the origin of stability behind the coordination-driven formation of transition metal complexes up to [M<sub>12</sub>L<sub>24</sub>]<sup>24+</sup>", Physical Chemistry Chemical Physics, Vol. 23 (2), pp. 866-877, 2021JANDOI. Tomoki Tateishi, Satoshi Takahashi, Isamu Kikuchi, Keisuke Aratsu, Hirofumi Sato, and Shuichi Hiraoka "Unexpected Self-Assembly Pathway to a Pd(II) Coordination Square-Based Pyramid and Its Preferential Formation beyond the Boltzmann Distribution", Inorganic Chemistry, Vol. 60 (21), pp. 16678-16685, 2021OCTDOI. Xinman Zhang, Satoshi Takahashi, Keisuke Aratsu, Isamu Kikuchi, Hirofumi Sato, and Shuichi Hiraoka "Cyclization or bridging, which is faster is the key in the self-assembly mechanism of Pd6L3 coordination prisms", Physical Chemistry Chemical Physics, Vol. 24 (5), 2997, 2021UPPDOI. Yuichiro Yoshida and Hirofumi Sato " Distance as coordinate: A distance geometry study on isomerizations of small Lennard-Jones and Au6+ clusters", Chemical Physics Letters, Vol. 780 (), p. 138942, 2021OCTDOI. Maxim Shishkin and Hirofumi Sato "Redox, Magnetic, and Structural Properties of α-NaMnO<sub>2</sub> Cathode Material Analyzed by Fitting-Free DFT+U Calculations, Parameterized by the Linear Response Approach", The Journal of Physical Chemistry C, Vol. 125 (2), pp. 1531-1543, 2021JANDOI. Masahiro Higashi, Naoto Shibata, Suguru Takeno, Tetsuya Satoh, Masahiro Miura, and Hirofumi Sato "A Theoretical Study of Product Selectivity in Rhodium Catalyzed Oxidative Coupling Reaction Caused by the Solvation Effect", HETEROCYCLES, Vol. 103 (2), p. 952, 2021FEBDOI. Keiji Naka, Hirofumi Sato, and Masahiro Higashi "Theoretical study of the mechanism of the solvent dependency of ESIPT in HBT", Physical Chemistry Chemical Physics, Vol. 23 (36), pp. 20080-20085, 2021SEPDOI. Minami Kimura, Tadashi Ito, Hirofumi Sato, and Masahiro Higashi "Theoretical study on isomerization of α-acids: A DFT calculation", Food Chemistry, (), p. 130418, 2021JUNDOI. Kaho Nakatani, Masahiro Higashi, Ryoichi Fukuda, and Hirofumi Sato "An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine", Journal of Computational Chemistry, Vol. 42 (23), 1662, 2021JUNDOI. Kaori Fujii, Tomoaki Yagi, Hiroshi Nakano, Hirofumi Sato, and Yoshifumi Kimura "Experimental and theoretical study on p-aminophenylthyil radical geminate recombination in ionic liquids; analysis using the Smoluchowski–Collins–Kimball equation", The Journal of Chemical Physics, Vol. 154 (15), p. 154504, 2021APRDOI. Jun Oshiki, Hiroshi Nakano, and Hirofumi Sato "Controlling potential difference between electrodes based on self-consistent-charge density functional tight binding", The Journal of Chemical Physics, Vol. 154 (14), p. 144107, 2021APRDOI. Hiroo Onuma, Kei Kubota, Shotaro Muratsubaki, Wataru Ota, Maxim Shishkin, Hirofumi Sato, Koichi Yamashita, Satoshi Yasuno, and Shinichi Komaba "Phase Evolution of Electrochemically Potassium Intercalated Graphite", Journal of Materials Chemistry A, Vol. 9 (18), 11187, 2021UPPDOI. Tomoaki Yagi and Hirofumi Sato "Self-consistent construction of bridge functional based on the weighted density approximation", The Journal of Chemical Physics, Vol. 154 (12), p. 124113, 2021FEBDOI. Kaori Fujii, Hiroshi Nakano, Hirofumi Sato, and Yoshifumi Kimura "Experimental observation of the unique solvation process along multiple solvation coordinates of photodissociated products", Physical Chemistry Chemical Physics, Vol. 23 (8), pp. 4569-4579, 2021UNDDOI. Maxim Shishkin and Hirofumi Sato "Evaluation of redox potentials of cathode materials of alkali-ion batteries using extended DFT+U+U method: the role of interactions between the electrons with opposite spins", The Journal of Chemical Physics, Vol. 154 (11), p. 114709, 2021MARDOI. Shuichi Hiraoka, Satoshi Takahashi, and Hirofumi Sato "Coordination Self-assembly Processes Revealed by Collaboration of Experiment and Theory: Toward Kinetic Control of Molecular Self-assembly", CHEMICAL RECORD, Vol. 21 (3), pp. 443-459, 2020MARDOI. Satoshi Takahashi, Tomoki Tateishi, Yuya Sasaki, Hirofumi Sato, and Shuichi Hiraoka "Towards kinetic control of coordination self-assembly: a case study of a Pd3L6 double-walled triangle to predict the outcomes by a reaction network model", Physical Chemistry Chemical Physics, Vol. 22 (45), pp. 26614-26626, 2020NOVDOI. Ken Takahashi, Hiroshi Nakano, and Hirofumi Sato "Publisher’s Note: “A polarizable molecular dynamics method for electrode–electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons” [J. Chem. Phys. 153, 054126 (2020)]", The Journal of Chemical Physics, Vol. 153 (12), 129902, 2020SEPDOI. Tomoaki Yagi and Hirofumi Sato "Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions", The Journal of Chemical Physics, Vol. 153 (16), p. 164102, 2020OCTDOI. Ken Takahashi, Hiroshi Nakano, and Hirofumi Sato "A polarizable molecular dynamics method for electrode-electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons (vol 153, 054126, 2020)", JOURNAL OF CHEMICAL PHYSICS, Vol. 153 (5), 054126, 2020AUGDOI. Yuichiro Yoshida, Hayato Yokoi, and Hirofumi Sato "Energy landscape study of water splitting and H<sub>2</sub> evolution at a ruthenium(II) pincer complex ", Journal of Computational Chemistry, Vol. 41 (26), 2240, 2020JULDOI. Hiroshi Nakano, Masahiro Higashi, and Hirofumi Sato "Uniform potential difference scheme to evaluate effective electronic couplings for superexchange electron transfer in donor–bridge–acceptor systems", The Journal of Chemical Physics, Vol. 152 (22), p. 224103, 2020JUNDOI. Kosuke Imamura, Takeshi Yamazaki, Daisuke Yokogawa, Masahiro Higashi, and Hirofumi Sato "Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution", The Journal of Chemical Physics, Vol. 152 (19), p. 194102, 2020MAYDOI. Kaho Nakatani, Hirofumi Sato, and Ryoichi Fukuda "Pseudo-Jahn-Teller effect on the lowest triplet state of para-benzoquinone involving inequivalent carbonyl bonds", Chemical Physics Letters, Vol. 741 (), p. 137072, 2020FEBDOI. Kosuke Imamura, Takeshi Yamamoto, and Hirofumi Sato "Coarse-grained modeling of nanocube self-assembly system and transition network analyses", Chemical Physics Letters, Vol. 742 (), p. 137135, 2020JANDOI. Hiroshi Nakano and Hirofumi Sato "A chemical potential equalization approach to constant potential polarizable electrodes for electrochemical-cell simulations", The Journal of Chemical Physics, Vol. 151 (16), p. 164123, 2019OCTDOI. Leonardo Hayato Foianesi-Takeshige, Satoshi Takahashi, Tomoki Tateishi, Ryosuke Sekine, Atsushi Okazawa, Wenchao Zhu, Tatsuo Kojima, Koji Harano, Eiichi Nakamura, Hirofumi Sato, and Shuichi Hiraoka "Bifurcation of self-assembly pathways to sheet or cage controlled by kinetic template effect", Communications Chemistry, Vol. 2 (1), 128, 2019NOVDOI. Tomoki Tateishi, Satoshi Takahashi, Atsushi Okazawa, Vicente Martí-Centelles, Jianzhu Wang, Tatsuo Kojima, Paul J. Lusby, Hirofumi Sato, and Shuichi Hiraoka "Navigated Self-Assembly of a Pd<sub>2</sub>L<sub>4</sub> Cage by Modulation of an Energy Landscape under Kinetic Control", Journal of the American Chemical Society, Vol. 141 (50), pp. 19669-19676, 2019NOVDOI. Tatsuya Iioka, Satoshi Takahashi, Yuichiro Yoshida, Yoshihiro Matsumura, Shuichi Hiraoka, and Hirofumi Sato "A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach", Journal of Computational Chemistry, Vol. 40 (1), pp. 279-285, 2019JANDOI. Maxim Shishkin and Hirofumi Sato "DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments", The Journal of Chemical Physics, Vol. 151 (2), p. 024102, 2019JULDOI. Shohei Komine, Satoshi Takahashi, Tatsuo Kojima, Hirofumi Sato, and Shuichi Hiraoka " Self-Assembly Processes of Octahedron-Shaped Pd ", Journal of the American Chemical Society, Vol. 141 (7), pp. 3178-3186, 2019JANDOI. Satoshi Takahashi, Yuya Sasaki, Shuichi Hiraoka, and Hirofumi Sato "A stochastic model study on the self-assembly process of a Pd2L4 cage consisting of rigid ditopic ligands ", Physical Chemistry Chemical Physics, Vol. 21 (12), pp. 6341-6347, 2019MARDOI. Kento Kosugi, Hiroshi Nakano, and Hirofumi Sato "SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction", Journal of Chemical Theory and Computation, Vol. 15 (9), pp. 4965-4973, 2019AUGDOI. Maxim Shishkin and Hirofumi Sato "Theoretical Analysis of Materials, used in Energy Storage Applications: the Quest for Robust and Accurate Computational Methodologies", The Chemical Record, Vol. 19 (4), 779, 2018DECDOI. Tomoaki Yagi and Hirofumi Sato "A Simple Model of Planar Membrane: An Integral Equation Investigation", Journal of Computational Chemistry, Vol. 39 (31), pp. 2576-2581, 2018NOVDOI. Takeshi Yamamoto, Hadi Arefi, Sudhanshu Shanker, Hirofumi Sato, and Shuichi Hiraoka "Self-Assembly of Nanocubic Molecular Capsules via Solvent-Guided Formation of Rectangular Blocks", The Journal of Physical Chemistry Letters, (), pp. 6082-6088, 2018OCTDOI. Hisashi Okumura, Masahiro Higashi, Yuichiro Yoshida, Hirofumi Sato, and Ryo Akiyama "Theoretical approaches for dynamical ordering of biomolecular systems", Biochimica et Biophysica Acta (BBA) - General Subjects, Vol. 1862 (2), pp. 212-228, 2018FEBDOI. Yoshihiro Matsumura, Satoru Iuchi, and Hirofumi Sato "A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule", Physical Chemistry Chemical Physics, Vol. 20 (2), pp. 1164-1172, 2018JANDOI. Tomoaki Yagi and Hirofumi Sato "An Integral Equation Theory for Two Dimensional Molecular Fluids", Chemistry Letters, Vol. 47 (7), pp. 901-904, 2018JULDOI. Kento Kasahara and Hirofumi Sato "Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution", Journal of Computational Chemistry, Vol. 39 (20), pp. 1491-1497, 2018MARDOI. Yoshihiro Matsumura, Satoru Iuchi, Shuichi Hiraoka, and Hirofumi Sato "Chiral effects on the final step of an octahedron-shaped coordination capsule self-assembly", Physical Chemistry Chemical Physics, Vol. 20 (11), pp. 7383-7386, 2018JANDOI. Maxim Shishkin, Shinichi Kumakura, Syuhei Sato, Kei Kubota, Shinichi Komaba, and Hirofumi Sato " Unraveling the Role of Doping in Selective Stabilization of NaMnO<sub>2</sub> Polymorphs: Combined Theoretical and Experimental Study", CHEMISTRY OF MATERIALS, Vol. 30 (4), 1257, 2018JANDOI. Kento Kasahara and Hirofumi Sato "Solvation Structure of LiClO<sub>4</sub>/Ethylene Carbonate Solution near a Graphite Electrode in Lithium-ion Batteries: 3D-RISM Study ", Chemistry Letters, Vol. 47 (3), pp. 311-314, 2018MARDOI. Maxim Shishkin and Hirofumi Sato "Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 29 (45), p. 459601, 2017NOVDOI. Maxim Shishkin and Hirofumi Sato "Ab Initio Study of Stability of Na2Fe2(SO4)(3), a High Potential Na-Ion Battery Cathode Material", JOURNAL OF PHYSICAL CHEMISTRY C, Vol. 121 (37), pp. 20067-20074, 2017SEPDOI. Kento Kasahara and Hirofumi Sato "Dynamics theory for molecular liquids based on an interaction site model", Phys. Chem. Chem. Phys., Vol. 19 (41), pp. 27917-27929, 2017OCTDOI. Ken Kajita, Hiroshi Nakano, and Hirofumi Sato "A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions", Molecular Simulation, Vol. 43 (13-16), pp. 997-1003, 2017JUNDOI. Yoshihiro Matsumura, Shuichi Hiraoka, and Hirofumi Sato "A reaction model on the self-assembly process of octahedron-shaped coordination capsules", Phys. Chem. Chem. Phys., Vol. 19 (31), pp. 20338-20342, 2017JULDOI. Yusuke Matsumi, Hiroshi Nakano, and Hirofumi Sato "Constant-potential molecular dynamics simulations on an electrode-electrolyte system: calculation of static quantities and comparison of two polarizable metal electrode models", Chemical Physics Letters, Vol. 681 (), pp. 80-85, 2017MAYDOI. Kento Kasahara, Hiroshi Nakano, and Hirofumi Sato "Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries", The Journal of Physical Chemistry B, Vol. 121 (20), pp. 5293-5299, 2017MAYDOI. Kenji Hirano, Hiroshi Nakano, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Photo absorption of p-coumaric acid in aqueous solution: RISM-SCF-SEDD theory approach", Journal of Computational Chemistry, Vol. 38 (), pp. 1567-1573, 2017MARDOI. Hiroshi Nakano and Hirofumi Sato "Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases", The Journal of Chemical Physics, Vol. 146 (15), 154101, 2017APRDOI. Shigeru Yamaguchi, Takahiro Nishimura, Yuta Hibe, Masaki Nagai, Hirofumi Sato, and Ian Johnston "Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects", Journal of Computational Chemistry, Vol. 38 (21), pp. 1825-1833, 2017MARDOI. Maxim Shishkin and Hirofumi Sato "Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries", Journal of Physics: Condensed Matter, Vol. 29 (21), p. 215701, 2017JUNDOI. Kento Kasahara and Hirofumi Sato "A theory of diffusion controlled reactions in polyatomic molecule system", The Journal of Chemical Physics, Vol. 145 (19), p. 194502, 2016NOVDOI. Yuichiro Yoshida, Hirofumi Sato, John W.R. Morgan, and David J. Wales "Potential energy landscapes of tetragonal pyramid molecules", Chemical Physics Letters, Vol. 664 (), pp. 5-9, 2016NOVDOI. Kenichi Kikui, Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Kento Kasahara, Yoshihiro Matsumura, Hirofumi Sato, and Shigeyoshi Sakaki "Solvent structure of ionic liquid with carbon dioxide", Journal of Molecular Liquids, Vol. 217 (), 12, 2016MAYDOI. Hiroshi Nakano and Hirofumi Sato "An Ab Initio QM/MM-based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including Nonequilibrium Solvation Effect", The Journal of Physical Chemistry B, Vol. 120 (8), 1670, 2016MARDOI. Maxim Shishkin and Hirofumi Sato "Self-consistent parametrization of DFT+U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes", Physical Review B, Vol. 93 (8), 085135, 2016FEBDOI. Kentaro Kido, Kento Kasahara, Daisuke Yokogawa, and Hirofumi Sato "A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach", The Journal of Chemical Physics, Vol. 143 (1), 014103, 2015JULDOI. Yoshihiro Matsumura and Hirofumi Sato "An integral equation theory for solvation effects on the molecular structural fluctuation", The Journal of Chemical Physics, Vol. 143 (1), 014104, 2015JULDOI. Noriaki Ochi, Tsuyoshi Matsumoto, Takeya Dei, Yoshihide Nakao, Hirofumi Sato, Kazuyuki Tatsumi, and Shigeyoshi Sakaki "Heterolytic Activation of Dihydrogen Molecule by Hydroxo-/Sulfido-Bridged Ruthenium–Germanium Dinuclear Complex. Theoretical Insights", Inorganic Chemistry, Vol. 54 (2), pp. 576-585, 2015JANDOI. Hiroshi Nakano, Junki Noguchi, Tomoyuki Mochida, and Hirofumi Sato "Theoretical Studies on the Electronic States and Liquid Structures of Ferrocenium-Based Ionic Liquids", The Journal of Physical Chemistry A, Vol. 119 (21), pp. 5181-5188, 2014DECDOI. Kentaro Kido, Kento Kasahara, Hirofumi Sato, and Shigeyoshi Sakaki " A molecular level study of selective cation capture by a host–guest mechanism for 25,26,27,28-tetramethoxycalix[4]arene in MClO ", Molecular Simulation, Vol. 41 (10-12), pp. 881-891, 2014JULDOI. Takuya Wada, Hiroshi Nakano, and Hirofumi Sato "Solvatochromic Shift of Brooker’s Merocyanine: Hartree-Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect", Journal of Chemical Theory and Computation, Vol. 10 (10), pp. 4535-4547, 2014AUGDOI. Kento Kasahara and Hirofumi Sato "Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions", The Journal of Chemical Physics, Vol. 140 (24), 244110, 2014JUNDOI. Yoshihiro Matsumura, Kenji Iida, and Hirofumi Sato "Theoretical study on the ionization of aniline in aqueous solutions", Chemical Physics Letters, Vol. 584 (), pp. 103-107, 2013OCTDOI. Kayo Suda, Masahide Terazima, Hirofumi Sato, and Yoshifumi Kimura "Excitation Wavelength Dependence of Excited State Intramolecular Proton Transfer Reaction of 4′-N,N-Diethylamino-3-hydroxyflavone in Room Temperature Ionic Liquids Studied by Optical Kerr Gate Fluorescence Measurement", The Journal of Physical Chemistry B, Vol. 117 (41), pp. 12567-12582, 2013OCTDOI. Kenji Hirano and Hirofumi Sato "A theoretical study on the electronic structure of PYP chromophore in low barrier hydrogen bonding model", Chemical Physics, Vol. 419 (), pp. 163-166, 2013JUNDOI. Seigo Hayaki, Yoshifumi Kimura, and Hirofumi Sato "Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 117 (22), pp. 6759-6767, 2013JUNDOI. Hirofumi Sato "A modern solvation theory: quantum chemistry and statistical chemistry", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 15 (20), pp. 7450-7465, 2013APRDOI. Ken Saito, Yoshinori Eishiro, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Oscillator Strength of Symmetry-Forbidden d-d Absorption of Octahedral Transition Metal Complex: Theoretical Evaluation", INORGANIC CHEMISTRY, Vol. 51 (5), pp. 2785-2792, 2012MARDOI. Kentaro Kido, Daisuke Yokogawa, and Hirofumi Sato "A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids", JOURNAL OF CHEMICAL PHYSICS, Vol. 137 (2), 024106, 2012JULDOI. Kenji Iida and Hirofumi Sato "A theory for time-dependent solvation structure near solid-liquid interface", JOURNAL OF CHEMICAL PHYSICS, Vol. 136 (24), 244502, 2012JUNDOI. Kenji Iida and Hirofumi Sato "An extended formula of site-site Smoluchowski-Vlasov equation for electrolyte solution and infinitely dilute solution", JOURNAL OF CHEMICAL PHYSICS, Vol. 137 (3), 034506, 2012JULDOI. Kentaro Kido, Daisuke Yokogawa, and Hirofumi Sato "The development of a revised version of multi-center molecular Ornstein-Zernike equation", CHEMICAL PHYSICS LETTERS, Vol. 531 (), pp. 223-228, 2012APRDOI. Kenji Iida and Hirofumi Sato "Proton Transfer Step in the Carbon Dioxide Capture by Monoethanol Amine: A Theoretical Study at the Molecular Level", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 116 (7), pp. 2244-2248, 2012FEBDOI. Kenji Iida and Hirofumi Sato "Theoretical study on ionization process in aqueous solution", JOURNAL OF CHEMICAL PHYSICS, Vol. 136 (14), 144510, 2012APRDOI. Atsushi Ishikawa, Yudai Tanimura, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Complicated Electronic Process of C-C sigma-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study", ORGANOMETALLICS, Vol. 31 (23), pp. 8189-8199, 2012DECDOI. Hirofumi Sato, Chisa Kikumori, and Shigeyoshi Sakaki "Coronene-Transition Metal Complex: View from Quantum Chemistry and Statistical Mechanics", INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009), Vol. 1504 (), pp. 887-890, 2012UPPDOI. Hideo Ando, Satoru Iuchi, and Hirofumi Sato "Theoretical study on ultrafast intersystem crossing of chromium(III) acetylacetonate", Chemical Physics Letters, Vol. 535 (), pp. 177-181, 2012MAYDOI. Kentaro Kido, Hirofumi Sato, and Shigeyoshi Sakaki "Systematic Assessment on Aqueous pK(a) and pK(b) of an Amino Acid Base on RISM-SCF-SEDD Method: Toward First Principles Calculations", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 112 (1), pp. 103-112, 2012JANDOI. Nobuyoshi Umeda, Koji Hirano, Tetsuya Satoh, Naoto Shibata, Hirofumi Sato, and Masahiro Miura "Rhodium-Catalyzed Oxidative 1:1, 1:2, and 1:4 Coupling Reactions of Phenylazoles with Internal Alkynes through the Regioselective Cleavages of Multiple C-H Bonds", JOURNAL OF ORGANIC CHEMISTRY, Vol. 76 (1), pp. 13-24, 2011JANDOI. Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "A resonance theory consistent with Mulliken-population concept", CHEMICAL PHYSICS LETTERS, Vol. 505 (4-6), pp. 148-153, 2011MARDOI. Daisuke Yokogawa, Kohei Ono, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics", DALTON TRANSACTIONS, Vol. 40 (42), pp. 11125-11130, 2011UPPDOI. Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Masaaki Ohba, Susumu Kitagawa, and Shigeyoshi Sakaki "Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)(4)]}: Guest-induced entropy decrease", CHEMICAL PHYSICS LETTERS, Vol. 511 (4-6), pp. 399-404, 2011AUGDOI. Hiroyuki Sakaba, Hiroyuki Oike, Masaaki Kawai, Masato Takami, Chizuko Kabuto, Mausurni Ray, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum", ORGANOMETALLICS, Vol. 30 (17), pp. 4515-4531, 2011SEPDOI. Kenji Iida and Hirofumi Sato "A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface", JOURNAL OF CHEMICAL PHYSICS, Vol. 135 (24), 244702, 2011DECDOI. Leonardo M. da Costa, Seigo Hayaki, Stanislav R. Stoyanov, Sergey Gusarov, Xiaoli Tan, Murray R. Gray, Jeffrey M. Stryker, Rik Tykwinski, J. Walkimar de M. Carneiro, Hirofumi Sato, Peter R. Seidl, and Andriy Kovalenko "3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 14 (11), pp. 3922-3934, 2011UPPDOI. Marvin Jose F. Fernandez and Hirofumi Sato "Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study", THEORETICAL CHEMISTRY ACCOUNTS, Vol. 130 (2-3), pp. 299-304, 2011OCTDOI. Naoto Shibata, Hirofumi Sato, Shigeyoshi Sakaki, and Yuji Sugita "Theoretical Study of Magnesium Fluoride in Aqueous Solution", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 115 (35), pp. 10553-10559, 2011SEPDOI. Hirofumi Sato, Chisa Kikumori, and Shigeyoshi Sakaki "Solvation structure of coronene-transition metal complex: a RISM-SCF study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 13 (1), pp. 309-313, 2011UPPDOI. Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Pd(II)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C-H activation: a theoretical study", DALTON TRANSACTIONS, Vol. 39 (13), pp. 3279-3289, 2010UPPDOI. Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "An integral equation theory for structural fluctuation in molecular liquid", CHEMICAL PHYSICS LETTERS, Vol. 487 (4-6), pp. 241-245, 2010MARDOI. Seigo Hayaki, Kentaro Kido, Hirofumi Sato, and Shigeyoshi Sakaki "Ab initio study on S_{N}2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF_{6}]", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 12 (8), pp. 1822-1826, 2010UPPDOI. Hideo Ando, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)_{3}]^{2+} and its iron(III) analogue", DALTON TRANSACTIONS, Vol. 39 (7), pp. 1836-1845, 2010UPPDOI. Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki, and Yoshifumi Kimura "Aqueous Solvation of p-Aminobenzonitrile in the Excited States: A Molecular Level Theory on Density Dependence", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 114 (2), pp. 910-914, 2010JANDOI. Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "\{2+2\} Cycloaddition of Alkyne with Titanium-Imido Complex: Theoretical Study of Determining Factor of Reactivity and Regioselectivity", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 114 (1), pp. 659-665, 2010JANDOI. Takashi Hosoya, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl D-Glucosides under Basic Condition: Reasons for Higher Reactivity of {\beta}-Anomer", JOURNAL OF ORGANIC CHEMISTRY, Vol. 75 (24), pp. 8400-8409, 2010DECDOI. Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Takahito Watanabe, Hisako Hashimoto, and Hiromi Tobita "Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior", ORGANOMETALLICS, Vol. 29 (23), pp. 6267-6281, 2010DECDOI. Viwat Vchirawongkwin, Hirofumi Sato, and Shigeyoshi Sakaki "RISM-SCF-SEDD Study on the Symmetry Breaking of Carbonate and Nitrate Anions in Aqueous Solution", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 114 (32), pp. 10513-10519, 2010AUGDOI. Kenji Hirano, Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "An Analysis of 3D Solvation Structure in Biomolecules: Application to Coiled Coil Serine and Bacteriorhodopsin", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 114 (23), pp. 7935-7941, 2010JUNDOI. Hirofumi Sato, Shigeyoshi Sakaki, Yousuke Sakamoto, and Masahiro Kawasaki "Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H_{2}O)_{2}, (N_{2}O)_{2}, (CO_{2})_{2}, and (HCHO)_{2}", CHEMISTRY LETTERS, Vol. 39 (3), pp. 296-297, 2010MARDOI. Shigeyoshi Sakaki, Yu-Ya Ohnishi, and Hirofumi Sato "Theoretical and Computational Studies of Organometallic Reactions: Successful or Not?", CHEMICAL RECORD, Vol. 10 (1), pp. 29-45, 2010UPPDOI. Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes", INORGANIC CHEMISTRY, Vol. 48 (17), pp. 8154-8163, 2009JULDOI. Kentaro Kido, hirofumi Sato, and Shigeyoshi Sakaki "First Principle Theory for pKa Prediction at Molecular Level: pH Effects Based on Explicit Solvent Model", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 113 (30), pp. 10509-10514, 2009JULDOI. Naoki Nakatani, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd?", CHEMISTRY LETTERS, Vol. 38 (10), pp. 958-959, 2009OCTDOI. Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme, and Basis Set", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol. 5 (7), pp. 1741-1748, 2009JULDOI. Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Yoshihiro Matano, Hiroshi Imahori, and Shigeyoshi Sakaki "New Palladium(II) Complex of P,S-Containing Hybrid Calixphyrin. Theoretical Study of Electronic Structure and Reactivity for Oxidative Addition", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 131 (31), pp. 10955-10963, 2009AUGDOI. Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical prediction of O-H, Si-H, and Si-C Sigma-bond activation reactions by titanium(IV)-imido complex", CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, Vol. 87 (10), pp. 1415-1424, 2009OCTDOI. Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, and Shigeyoshi Sakaki "How to Stabilize \eta^{3}-Silapropargyl/Alkynylsilyl Complex of [CpL_{2}M]^{+}(L = CO, PMe_{3}, or PF_{3} and M = W or Mo): Theoretical Prediction", ORGANOMETALLICS, Vol. 28 (1), pp. 65-73, 2009JANDOI. Koji Osawa, Takuya Hamamoto, Tomotsumi Fujisawa, Masahide Terazima, Hirofumi Sato, and Yoshifumi Kimura "Raman Spectroscopic Study on the Solvation of p-Aminobenzonitrile in Supercritical Water and Methanol", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 113 (13), pp. 3143-3154, 2009APRDOI. Daisuke Yokogawa, Hirofumi Sato, Sergey Gusarov, and Andriy Kovalenko "Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory", CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, Vol. 87 (12), pp. 1727-1732, 2009DECDOI. Daisuke Yokogawa, Hirofumi Sato, Takashi Imai, and Shigeyoshi Sakaki "A highly parallelizable integral equation theory for three dimensional solvent distribution function: Application to biomolecules", The Journal of Chemical Physics, Vol. 130 (6), p. 064111, 2009FEBDOI. Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution", The Journal of Chemical Physics, Vol. 131 (21), 214504, 2009DECDOI. Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "The position of water molecules in Bacteriorhodopsin: A three-dimensional distribution function study", JOURNAL OF MOLECULAR LIQUIDS, Vol. 147 (1-2), pp. 112-116, 2009JULDOI. Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "A systematic understanding of orbital energy shift in polar solvent", JOURNAL OF CHEMICAL PHYSICS, Vol. 130 (4), p. 044107, 2009JANDOI. Takashi Hosoya, Yoshihide Nakao, hirofumi Sato, Haruo Kawamoto, and Shigeyoshi Sakaki "Thermal Degradation of Methyl ¥beta-D-Glucoside. A Theoretical Study of Plausible Reaction Mechanisms", JOURNAL OF ORGANIC CHEMISTRY, Vol. 74.0 (17), pp. 6891-6894, 2009SEPDOI. Seigo Hayaki, Hirofumi Sato, and Shigeyoshi Sakaki "A theoretical study of the liquid structure of nitromethane with RISM method", JOURNAL OF MOLECULAR LIQUIDS, Vol. 147.0 (1-2), pp. 9-12, 2009JULDOI. Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "A Theoretical Analysis of a Diels-Alder Reaction in Ionic Liquids", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 113.0 (24), pp. 8227-8230, 2009JUNDOI. Kenji Iida, Daisuke Yokogawa, Atsushi Ikeda, Hirofumi Sato, and Shigeyoshi Sakaki "Carbon dioxide capture at the molecular level", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 11 (38), pp. 8556-8559, 2009JULDOI. Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Yoshiaki Nakao, Tamejiro Hiyama, and Shigeyoshi Sakaki "A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity", ORGANOMETALLICS, Vol. 28 (8), pp. 2583-2594, 2009APRDOI. Naoki Nakatani, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: \ldquo Oxygen Activation\rdquo vs \ldquo Substrate Activation\rdquo", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 113 (14), pp. 4826-4836, 2009APRDOI. Akihiro Sugiyama, YuYa Ohnishi, Mayu Nakaoka, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Yoshiaki Nakao, and Tamejiro Hiyama "Why does fluoride anion accelerate transmetalation between vinylsilane and palladium(II)-vinyl complex? Theoretical study", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 130 (39), pp. 12975-12985, 2008OCTDOI. YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 112 (9), pp. 1946-1955, 2008MARDOI. Hirofumi Sato and Shigeyoshi Sakaki "Reply to 'Comment on 'A new population analysis: Dipole-moment-conserving charge-set' by H. Sato and S. Sakaki [Chem. Phys. Lett. 434 (2007) 165]", CHEMICAL PHYSICS LETTERS, Vol. 451 (1-3), pp. 171-174, 2008JANDOI. Seigo Hayaki, Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "Solvation effects in oxidative addition reaction of Methyliodide to Pt( II) complex: A theoretical study with RISM-SCF method", CHEMICAL PHYSICS LETTERS, Vol. 458 (4-6), pp. 329-332, 2008JUNDOI. Hirofumi Sato "A combination of Electronic structure and liquid-state theory: RISM-SCF/MCSCF method", Continuum Solvation Models in Chemical Physics: From Theory to Applications, (), pp. 593-605, 2008JAN. YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical study of oxidative additions of H2 and MeCN to a nickel(0) complex: Significantly large correlation effects and characteristic features of the reaction", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 111 (32), pp. 7915-7924, 2007AUGDOI. Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Binding energy of transition-metal complexes with large pi-conjugate systems. Density functional theory vs post-hartree-fock methods", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 111 (30), pp. 7124-7132, 2007AUGDOI. Tatsuo Amano, Hirofumi Sato, and Shigeyoshi Sakaki "Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer", CONDENSED MATTER PHYSICS, Vol. 10 (4), pp. 463-470, 2007UPP. Hideo Ando, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical study of low-spin, high-spin, and intermediate-spin states of [Fe-III(pap)2](+) (pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of light-induced excited spin state trapping", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 111 (25), pp. 5515-5522, 2007JUNDOI. Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "Solvation effect on the lnteraction between sodium and chloride lons in aqueous solution: An analysis based on the new resonance theory", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 107 (15), pp. 3132-3136, 2007DECDOI. Noriaki Ochi, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical study of C-H and N-H sigma-bond activation reactions by titinium(IV)-imido complex. Good understanding based on orbital interaction and theoretical proposal for N-H sigma-bond activation of ammonia", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 129 (27), pp. 8615-8624, 2007JULDOI. Tatsuo Amano, Noriaki Ochi, Hirofumi Sato, and Shigeyoshi Sakaki "Oxidation reaction by xanthine oxidase. Theoretical study of reaction mechanism", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 129 (26), pp. 8131-8138, 2007JULDOI. Ray Mausumi, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical study of tungsten eta(3)-Silaallyl/eta(3)-Vinylsilyl and vinyl silylene complexes: Interesting bonding nature and relative stability", ORGANOMETALLICS, Vol. 26 (18), pp. 4413-4423, 2007AUGDOI. Hirofumi Sato, Ippei Kawamoto, Daisuke Yokogawa, and Shigeyoshi Sakaki "Electronic structure and solvation structure of [Ru(CN)6]4-/3- in aqueous solution: A RISM-SCF study", JOURNAL OF MOLECULAR LIQUIDS, Vol. 136 (3), pp. 194-198, 2007DECDOI. Hirofumi Sato and Shigeyoshi Sakaki "A new population analysis: Dipole-moment-conserving charge-set", CHEMICAL PHYSICS LETTERS, Vol. 434 (1-3), pp. 165-169, 2007JANDOI. Hirofumi Sato, Daisuke Yokogawa, and Shigeyoshi Sakaki "Alternative couplings of solute-solvent interaction in RISM-SCF method", JOURNAL OF MOLECULAR LIQUIDS, Vol. 136 (3), pp. 190-193, 2007DECDOI. Hirofumi Sato, Daisuke Yokogawa, and Shigeyoshi Sakaki "Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory", CONDENSED MATTER PHYSICS, Vol. 10 (3), pp. 373-380, 2007UPP. Daisuke Yokogawa, Hirofumi Sato, Yoshihide Nakao, and Shigeyoshi Sakaki "Localization or delocalization in the electronic structure of Creutz-Taube-type complexes in aqueous solution", INORGANIC CHEMISTRY, Vol. 46 (6), pp. 1966-1974, 2007MARDOI. Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory", JOURNAL OF CHEMICAL PHYSICS, Vol. 126 (24), p. 244504, 2007JUNDOI. Hirofumi Sato and Shigeyoshi Sakaki "Reply to “Comment on 'Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions'”", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 111 (3), pp. 672-674, 2007JANDOI. Atsushi Ikeda, Yuu Kameno, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Binding energies and bonding nature of MX(CO)(PH3)2(C60) (M = Rh or Ir; X = H or Cl): Theoretical study", JOURNAL OF ORGANOMETALLIC CHEMISTRY, Vol. 692 (1-3), pp. 299-306, 2007JANDOI. Tomoki Nakayama, Hisato Fukuda, Takuma Kamikawa, Yousuke Sakamoto, Akihiro Sugita, Masahiro Kawasaki, Tatsuo Amano, Hirofumi Sato, Shigeyoshi Sakaki, I Morino, and G Inoue "Effective interaction energy of water dimer at room temperature: An experimental and theoretical study", JOURNAL OF CHEMICAL PHYSICS, Vol. 127 (13), 134302, 2007OCTDOI. Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "The barrier origin on the reaction of CO2+OH- in aqueous solution", CHEMICAL PHYSICS LETTERS, Vol. 443 (4-6), pp. 264-268, 2007AUGDOI. Hirofumi Sato and Shigeyoshi Sakaki "Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 110 (25), pp. 12714-12720, 2006JUNDOI. YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical study of significant acceleration by water molecules", ORGANOMETALLICS, Vol. 25 (14), pp. 3352-3363, 2006JULDOI. Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "Solvation effect on resonance structure: Extracting valence bond-like character from molecular orbitals", CHEMICAL PHYSICS LETTERS, Vol. 424 (4-6), pp. 449-452, 2006SEPDOI. Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "A new analysis of molecular orbital wave functions based on resonance theory", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 110 (29), pp. 9028-9030, 2006JULDOI. Ken Saito, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical study of rhenium dinuclear complexes: Re-Re bonding nature and electronic structure", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 110 (31), pp. 9710-9717, 2006AUGDOI. Ray Mausumi, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, and Shigeyoshi Sakaki "Silapropargyl/silaallenyl and silylene acetylide complexes of [CpCO)2W]+. Theoretical study of their interesting bonding nature and formation reaction", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 128 (36), pp. 11927-11939, 2006SEPDOI. Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "New evaluation of reconstructed spatial distribution function from radial distribution functions", JOURNAL OF CHEMICAL PHYSICS, Vol. 125 (11), p. 114102, 2006SEPDOI. Norio Yoshida, Ryosuke Ishizuka, Hirofumi Sato, and Fumio Hirata "Ab initio theoretical study of temperature and density dependence of molecular and thermodynamic properties of water in the entire fluid region: Autoionization processes", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 110 (16), pp. 8451-8458, 2006APRDOI. Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "An integral equation theory for 3D solvation structure: A new procedure free from 3D Fourier transform", CHEMICAL PHYSICS LETTERS, Vol. 432 (4-6), pp. 595-599, 2006DECDOI. Marco Caricato, Francesca Ingrosso, Benedetta Mennucci, and Hirofumi Sato "Electron transfer in a radical ion pair: Quantum calculations of the solvent reorganization energy", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 110 (49), pp. 25115-25121, 2006DECDOI. Tomonari Imabayashi, Yusuke Fujiwara, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical study of CP2Zr-, (MeO)2Zr-, and M(PH3)-mediated coupling reactions of acetylenes (M = Ni, Pt). Significant differences between early- and late-transition-metal complexes", ORGANOMETALLICS, Vol. 24 (9), pp. 2129-2140, 2005APRDOI. Shingo Nakajima, Michinori Sumimoto, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, and Kohtaro Osakada "Theoretical study of silyl-bridged dinuclear palladium(I) and platinum(I) complexes, M2(mu-eta(2)-H center dot center dot center dot SiH2)2(PH3)2 (M = Pd or Pt). New insight into the bonding nature", ORGANOMETALLICS, Vol. 24 (16), pp. 4029-4038, 2005AUGDOI. Yuu Kameno, Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Theoretical study of M(PH3)2 complexes of C60, corannulene (C20H10), and sumanene (C2H12) (M = Pd or Pt). Unexpectedly large binding energy of M(PH3)2(C60)", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 109 (35), pp. 8055-8063, 2005SEPDOI. Yuki Kuramoto, Noriyuki Sawai, Yusuke Fujiwara, Michinori Sumimoto, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Stabilization of vinylidene-type and acetylene-type Si2H2 species by coordination with rhodium(I) and platinum(0) complexes. Theoretical proposals", ORGANOMETALLICS, Vol. 24 (15), pp. 3655-3663, 2005JULDOI. Yu-ya Ohnishi, Tadashi Matsunaga, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects", Journal of the American Chemical Society, Vol. 127 (11), pp. 4021-4032, 2005MARDOI. Daisuke Yokogawa, Hirofumi Sato, and Shigeyoshi Sakaki "A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structure", JOURNAL OF CHEMICAL PHYSICS, Vol. 123 (21), 211102, 2005DECDOI. Hirofumi Sato, Fumio Hirata, and Shigeyoshi Sakaki "Distortion of electronic structure in solvated molecules: Tautomeric equilibrium of 2-pyridone and 2-hydroxypridine in water studied by the RISM-SCF method", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 108 (11), pp. 2097-2102, 2004MARDOI. Hirofumi Sato, Yasuhiro Kobori, Shozo Tero-Kubota, and Fumio Hirata "Theoretical study on electronic and solvent reorganization associated with a charging process of organic compounds. 2. A new decomposition procedure into electrostatic and nonelectrostatic responses", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 108 (31), pp. 11709-11715, 2004AUGDOI. Yasuhiro Kobori, Tomoaki Yago, Kimio Akiyama, Shozo Tero-Kubota, Hirofumi Sato, Fumio Hirata, and James R Norris Jr "Superexchange electron tunneling mediated by solvent molecules: Pulsed electron paramagnetic resonance study on electronic coupling in solvent-separated radical ion pairs", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 108 (29), pp. 10226-10240, 2004JULDOI. Shingo Nakajima, Daisuke Yokogawa, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki "Bis(mu-silylene)-bridged dinuclear rhodium(0) complex and its palladium(0) and platinum(0) analogues. Theoretical study of their electronic structure, bonding nature, and interconversion between mu-disilene-bridged form and bis(mu-silylene)-bridged form", ORGANOMETALLICS, Vol. 23 (20), pp. 4672-4681, 2004SEPDOI. Hirofumi Sato and Shigeyoshi Sakaki "Comparison of electronic structure theories for solvated molecules: RISM-SCF versus PCM", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 108 (9), pp. 1629-1634, 2004MARDOI. Hirofumi Sato, Yasuhiro Kobori, Shozo Tero-Kubota, and Fumio Hirata "Theoretical study of electronic and solvent reorganization associated with a charging process of organic compounds. I. Molecular and atomic level description of solvent reorganization", JOURNAL OF CHEMICAL PHYSICS, Vol. 119 (5), pp. 2753-2760, 2003AUGDOI. T Yamazaki, Hirofumi Sato, and Fumio Hirata "A quantum solute-solvent interaction using spectral representation technique applied to the electronic structure theory in solution", JOURNAL OF CHEMICAL PHYSICS, Vol. 119 (13), pp. 6663-6670, 2003OCTDOI. Hirofumi Sato "Electronic Structure and Chemical Reactionin Solution", Molecular Theory of Solvation, (), pp. 61-99, 2003JAN. Hitoshi Tamura, Hideki Yamazaki, Hirofumi Sato, and Shigeyoshi Sakaki "Iridium-catalyzed borylation of benzene with diboron. Theoretical elucidation of catalytic cycle including unusual iridium(V) intermediate", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 125 (51), pp. 16114-16126, 2003DECDOI. T Yamazaki, Hirofumi Sato, and Fumio Hirata "Theory of the electronic structure in solution with quantum solute-solvent interactions", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 225 (), pp. U469-U469, 2003MAR. Hirofumi Sato and Fumio Hirata "Equilibrium and nonequilibrium solvation structure of hexaammineruthenium (II, III) in aqueous solution: Ab initio RISM-SCF study", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 106 (10), pp. 2300-2304, 2002MARDOI. Tomohiro Kimura, Nobuyuki Matubayasi, Hirofumi Sato, Fumio Hirata, and Masaru Nakahara "Enthalpy and entropy decomposition of free-energy changes for side-chain conformations of aspartic acid and asparagine in acidic, neutral, and basic aqueous solutions", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 106 (47), pp. 12336-12343, 2002NOVDOI. Fumio Hirata, Hirofumi Sato, Seiichiro Ten-no, and Shigeki Kato "The RISM-SCF/MCSCF Approach for the Chemical Processes in Solutions", Computational Biochemistry and Biophysics, (), pp. 417-439, 2001JAN. Hirofumi Sato and Fumio Hirata "Realization of three-dimensional solvation-structures from the site-site radial distribution functions in liquids", BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, Vol. 74 (10), pp. 1831-1839, 2001OCTDOI. T Yamazaki, Hirofumi Sato, and Fumio Hirata "Solvent effect on the nuclear magnetic shielding: ab initio study by the combined reference interaction site model and electronic structure theories", JOURNAL OF CHEMICAL PHYSICS, Vol. 115 (19), pp. 8949-8957, 2001NOVDOI. Takakazu Nakabayashi, Hirofumi Sato, Fumio Hirata, and Nobuyuki Nishi "Theoretical study on the structures and energies of acetic acid dimers in aqueous solution", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 105 (1), pp. 245-250, 2001JANDOI. James P. Snyder, Nizal S. Chandrakumar, Hirofumi Sato, and David C. Lankin " The Unexpected Diaxial Orientation of ", Journal of the American Chemical Society, Vol. 122 (3), pp. 544-545, 2000JANDOI. Hirofumi Sato and Fumio Hirata "Ab initio Theoretical Study of Water: Extension to Extreme Conditions", Structure and Function of Biological Systems under Extreme Conditions, (), pp. 25-52, 2000JAN. Yuichhi Harano, Hirofumi Sato, and Fumio Hirata "A theoretical study on a Diels-Alder reaction in ambient and supercritical water: viewing solvent effects through frontier orbitals", CHEMICAL PHYSICS, Vol. 258 (2-3), pp. 151-161, 2000AUGDOI. Yuichhi Harano, Hirofumi Sato, and Fumio Hirata "Solvent effects on a Diels-Alder reaction in supercritical water: RISM-SCF study", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 122 (10), pp. 2289-2293, 2000MARDOI. Hirofumi Sato, Andriy Kovalenko, and Fumio Hirata "Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution", JOURNAL OF CHEMICAL PHYSICS, Vol. 112 (21), pp. 9463-9468, 2000JANDOI. Hirofumi Sato, Nobuyuki Matubayasi, Masaru Nakahara, and Fumio Hirata "Which carbon oxide is more soluble? Ab initio study on carbon monoxide and dioxide in aqueous solution", CHEMICAL PHYSICS LETTERS, Vol. 323 (3-4), pp. 257-262, 2000JUNDOI. T Yamazaki, Hirofumi Sato, and Fumio Hirata "NMR chemical shifts in solution: a RISM-SCF approach", CHEMICAL PHYSICS LETTERS, Vol. 325 (5-6), pp. 668-674, 2000AUGDOI. Takeshi Yamazaki, Hirofumi Sato, and Fumio Hirata "NMR chemical shift due to solvation: RISM-SCF study", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 220 (), pp. U180-U180, 2000AUG. Hirofumi Sato and Fumio Hirata "Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density", JOURNAL OF CHEMICAL PHYSICS, Vol. 111 (18), pp. 8545-8555, 1999NOVDOI. Hirofumi Sato and Fumio Hirata "The syn-/anti-conformational equilibrium of acetic acid in water studied by the RISM-SCF/MCSCF method", JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, Vol. 461 (1-2), pp. 113-120, 1999APRDOI. Hirofumi Sato and Fumio Hirata "Ab initio study on molecular and thermodynamic properties of water: a theoretical prediction of pKw over a wide range of temperature and density", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 103 (31), pp. 6596-6604, 1999AUGDOI. Kazunari Naka, Hirofumi Sato, Akihiro Morita, Fumio Hirata, and Shigeki Kato "RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH_{3}+CH_{3}Cl -> NH_{3}CH_{3}^{+}+Cl^{-} in aqueous solution", THEORETICAL CHEMISTRY ACCOUNTS, Vol. 102 (1-6), pp. 165-169, 1999JUNDOI. Hirofumi Sato and Fumio Hirata "Revisiting the acid-base equilibrium in aqueous solutions of hydrogen halides: Study by the ab initio electronic structure theory combined with the statistical mechanics of molecular liquids", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 121 (14), pp. 3460-3467, 1999APRDOI. Hirofumi Sato and Fumio Hirata "Theoretical study for autoionization of liquid water: Temperature dependence of the ionic product (pKw)", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 102 (15), pp. 2603-2608, 1998APRDOI. Fumio Hirata, Hirofumi Sato, Seiichiro Ten-no, and Shigeki Kato "RISM-SCF Study of Solvent Effect on Electronic Structure and Chemical Reaction in Solution: Temperature Dependence of pKw", ACS symposium series, 712 “Combined Quantum Mechanical and Molecular Mechanical Methods”, (), pp. 188-200, 1998JAN. Tateki Ishida, Fumio Hirata, Hirofumi Sato, and Shigeki Kato "Molecular theory of solvent effect on keto-enol tautomers of formamide in aprotic solvents: RISM-SCF approach", JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 102 (11), pp. 2045-2050, 1998MARDOI. Hirofumi Sato, Fumio Hirata, and Myers Anne B. "Theoretical study of the solvent effect on triiodide ion in solutions", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 102 (11), pp. 2065-2071, 1998MARDOI. Sarah Maw, Hirofumi Sato, Seiichiro Tenno, and Fumio Hirata "Ab initio study of water: self-consistent determination of electronic structure and liquid state properties", CHEMICAL PHYSICS LETTERS, Vol. 276 (1-2), pp. 20-25, 1997SEPDOI. M Takezaki, N Hirota, Masahide Terazima, Hirofumi Sato, T Nakajima, and Shigeki Kato "Geometries and energies of nitrobenzene studied by CAS-SCF calculations", JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 101 (28), pp. 5190-5195, 1997JULDOI. Hirofumi Sato, Fumio Hirata, and Shigeki Kato "Analytical energy gradient for the reference interaction site model multiconfigurational self-consistent-field method: Application to 1,2-difluoroethylene in aqueous solution", JOURNAL OF CHEMICAL PHYSICS, Vol. 105 (4), pp. 1546-1551, 1996JULDOI. Hirofumi Sato and Shigeki Kato "Potential surfaces of chemical reactions in solution by the dielectric continuum method", Journal of Molecular Structure: THEOCHEM, Vol. 310 (), pp. 67-75, 1994JULDOI.