PUBLICATIONS
Review
- F. HIRATA, "Theory of Liquids and Solutions: Description of Solvation Based on the Interaction-site Model of Liquids" Molecular Pictures of Solutions, KIKAN KAGAKU SOSETUS, 25, 147 (1995))
- F. HIRATA, T. IMAI, and M. IRISA, "Molecular Theory of Partial Molar Volume,"
- A. KOVALENKO and F. HIRATA, " Towards a Molecular Theory for the Van Der Waals-Maxwell Description of Fluid Phase Transition," J. Theor. Comp. Chem., 1, 381-406 (2002)
- "Condensed Matter Physics (Ukrane)," volume 10, number 3 & 4 (2007), special issues dedicated to the 60th anniversary of Fumio Hirata.
Books
- T. IMAI, N. YOSHIDA, A. KOVALENKO, AND F. HIRATA, A Statistical Mechanics Theory of Molecular Recognition, Chapter 10, in: "Water and Biomolecules - Physical Chemistry of Life Phenomena," (Springer Science, 2008).
- F. HIRATA, "Molecular Theory of Solvation," Kluwer-Springer Academic, 2003
- F. HIRATA, H. SATO, S. TEN-NO, and S. KATO, "RISM-SCF Study of Solvent Effect on Electronic Structure and Chemical Reaction in Solution: Temperature Dependence of pKw," ACS symposium series "Combined Quantum Mechanical and Moleular Mechanical Methods," ed. J. Gao and M. A. Thompson, 1998.
- F. HIRATA, H. SATO, S. TENNO, and S. KATO, "The RISM-SCF/MCSCF Approach for Chemical Processes in Solutions," in "Computational Biochemistry and Biophysics," O. M. Becker, A. D. Mackerell, B. Roux, and M. Watanabe, Eds., Maecel Dekker, Inc., 2001.
- F. HIRATA and H. SATO, "Ab Initio Theoretical Study of Water: Extension to Extreme Conditions," in "Biological Sysytems Under Extreme Condtions: Sturcture and Functions," Y. Taniguchi, H. E. Stanly, and H. Ludwig, Eds., Springer, 2001.
- F. HIRATA and H. SATO, "Fundamental and Applications of Supercritical Fluids," ed. Y. Arai, Section 4-2-2, Technosystem, 2002
- A. KOVALENKO and F. HIRATA, Chapter 5 in "Interfacial Nanochemistry," ed. H. Watarai, N. Teramae, and T. Sawada, Kluwer Academic/Plenum Publishers, 2005.
Refereed Journals
- N. Yoshida, T. Imai, S. Phongphanphanee, A. Kovalenko And F. Hirata, "Molecular Recognition in Biomolecules Studied by Statistical-Mechanical Integral-Equation Theory of Liquids," , J. Phys. Chem. B, Feature Article, , 113 (4), 873 - 886 (2009)
- Y. Yonetani, Y. Maruyama, F. Hirata, H. Kono, "Comparison of DNA hydration patterns obtained using two distinct computational methods, molecular dynamics (MD) simulation and three-dimensional reference interaction site model (3D-RISM) theory," , J. Chem. Phys., , 128, 185102 (2008)
- Y. Ikuta, S. Karita, Y. Kitago, N. Watanabe, and F. Hirata, "Detecting Reaction Intermediate in Enzymatic Reaction of Cel44A, GH family 44 endoglucanase with 3D-RISM Theory," , Chemical Communications, , , ()
- N. Yoshida, T. Ishida, F. Hirata, "Theoretical Study of Temperature and Solvent Dependence of the Free Energy Surface of the Intramolecular Electron Transfer Based on the RISM-SCF Theory; Application to 1,3-Dinitrobenzene Radical Anion in Acetonitrile and Methanol," , J. Phys. Chem. B, , 112, 433 - 440 (2008)
- S. Phonphanphanee, N. Yoshida, and F. Hirata, "On the proton exclusion of aquaporins: A statistical mechanics study," , J. Am. Chem. Soc. (Communications), , 130, 1540 - 1541 (2008)
- R. Ishizuka, S.-H. Chong, and F. Hirata, "An intergral equation theory for inhomogeneous molecular fluids: The reference interaction site model approach," , J. Chem. Phys, , 128, 34504 - 34513 (2008)
- T. Miyata, F. Hirata, "Combination of Molecular Dynamics Method and 3d-RISM Theory for Conformational Sampling of Large Flexible Molecules in Solution," , J. Comput. Chem., , 29, 871 - 882 (2008)
- T. Miyata, "Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution," Cond. Matt. Phys., 10, 433-439 (2007)
- N. Yoshida, "Analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field method," Cond. Matt. Phys., 10, 363-372, (2007) (Invited paper)
- Y. Maruyama, M. Matsugami, Y. Ikuta, "Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether," Cond. Mat. Phys., 10, 315-322 (2007)
- S. Phonphanphanee, N. Yoshida, and F. Hirata, "A statistical mechanics study on equilibrium water distribution in aquaporin," Chem. Phys. Lett., 449, 196-201 (2007)
- T. Imai, R. Hiraoka, T. Seto, A. Kovalenko, and F. Hirata, "Three-Dimensional Distribution Function Theory for the Prediction of Protein-Ligand Binding Sites and Affinities: Application to the Binding of Noble Gases to Hen Egg-White Lysozyme in Aqueous Solution," J. Phys. Chem. B, 111, 11585 (2007).
- T. Imai, H. Harano, M. Kinoshita, and A. Kovalenko, "A theoretical analysis on changes in thermodynamic quantities upon protein folding: Essential role of hydration," J. Chem. Phys., 126, 225102-225102 (2007).
- T. Imai, S. Ohyama, A. Kovalenko, and F. Hirata, "Theoretical study of the partial molar volume change associated with pressure-induced structural transition of ubiquitin," Protein Science, 16, 1927-1933 (2007)
- Y. Ikuta, Y. Maruyama, F. Hirata, S. Tomoda, "Theoretical Study of Solvent Effect on Diastereo Selectivity in Protonation of Methyl 3-Fluorobutanoate Anion by Ethanol: Application of the 3D-RISM Theory," J. Mol. Struct.-Theochem, 811 (1-3), 183-190 (2007)
- N. Yoshida, S. Phonphanphanee, F. Hirata, "Selective Ion-Binding by Protein Probed with the Statistical Mechanical Integral Equation Theory," J. Phys. Chem. B, 111 (17), 4588-4595 (2007)
- T. Yamazaki, T. Imai, F. Hirata, A. Kovalenko, "Theoretical Study of the Cosolvent Effect on the Pratial Molar Volume Change of Staphylococcal Nuclease Associated with Pressure Denaturation,&qu; J. Phys. Chem. B, 111 (5), 1206-1212 (2007)
- A. Tanimura, A. Kovalenko, F. Hirata, "Structure of Electrolyte Solutions Sorbed in Carbon Nanospaces, Studied by the Replica RISM Theory," Langmuir, 23 (3), 1507-1517 (2007)
- Y. Ikuta, Y. Maruyama, M. Matsugami, F. Hirata, "Probing Cations Recognized by a Crown Ether with the 3D-RISM Theory," Chem. Phys. Lett., 433 (4-6), 403-408 (2007)
- T. Imai, R. Hiraoka, A. Kovalenko, F. Hirata, "Locating Missing Water Molecules in Protein Cavities by the Three- Dimensional Reference Interaction Site Model Theory of Molecular Solvation," Proteins-Structure Function and Bioinformatics, 66 (4), 804-813 (2007)
- A. E. Kobryn, F. Hirata, "Statistical-Mechanical Theory of Ultrasonic Absorption in Molecular Liquids", J. Chem. Phys., 126 (4), Art. No. 044504 (2007)
- N. Yoshida, S. Phongphanphanee, Y. Maruyama, T. Imai, F. Hirata, "Selective Ion-Binding by Protein Probed with the 3D-RISM Theory," J. Am. Chem. Soc., 128 (37), 12042-12043 (2006)
- J. Y. Lee, N. Yoshida, F. Hirata, "Conformational Equilibrium of 1,2-Dichloroethane in Water: Comparison of PCM and RISM-SCF Methods," J. Phys. Chem. B., 110 (32), 16018-16025 (2006)
- T. Imai, Y. Harano, M. Kinoshita, A. Kovalenko, F. Hirata, "A Theoretical Analysis on Hydration Thermodynamics of Proteins," J. Chem. Phys., 125 (2), 024911 (2006)
- T. Imai, H. Isogai, T. Seto, A. Kovalenko, F. Hirata, "Theoretical Study of Volume Changes Accompanying Xenon-Lysozyme Binding: Implications for Molecular Mechanism of Pressure Reversal of Anesthesia," J. Phys. Chem. B, 110 (24), 12149-12154 (2006)
- A. E. Kobryn, T. Yamaguchi, F. Hirata, "Study of Anomalous Mobility of Polar Molecular Solutions by Means of the Site-Site Memory Equation Formalism," J. Mol. Liquids, 125 (1), 14-21 (2006)
- N. Yoshida, R. Ishizuka, H. Sato, F. Hirata, "Ab Initio Theoretical Study of Temperature and Density Dependence of Molecular and Thermodynamic Properties of Water in the Entire Fluid Region: Autoionization Processes," J. Phys. Chem. B, 110 (16), 8451-8458 (2006)
- N. Yoshida, F. Hirata, "A New Method to Determine Electrostatic Potential Around a Macromolecule in Solution from Molecular Wave Functions," J. Comput. Chem., 27 (4), 453-462 (2006)
- R. Ishizuka, F. Hirata, "Conformational Equilibria in Liquids Consisting of Small Chain Molecules," Chem. Phys. Lett., 420 (1-3), 135-139 (2006)
- I. Omelyan, F. Hirata, A. Kovalenko, "Criticality of a Liquid-Vapor Interface from an Inhomogeneous Integral Equation Theory," Phys. Chem. Chem. Phys., 7 (24), 4132-4137 (2005)
- T. Imai, R. Hiraoka, A. Kovalenko, F. Hirata, "Water Molecules in a Protein Cavity Detected by a Statistical-Mechanical Theory," J. Am. Chem. Soc., 127 (44), 15334-15335 (2005)
- T. Imai, T. Takahiro, A. Kovalenko, F. Hirata, M. Kato, Y. Taniguchi, "Theoretical Study of Vomule Changes Associated with the Helix-Coil Transition of an Alanine-Rich Peptide in Aqueous Solution," Biopolymers, 79 (2), 97-105 (2005)
- A. kovalenko, F. Hirata, "A Molecular Theory of Liquid Interfaces," Phys. Chem. Chem. Phys., 7 (8), 1785-1793 (2005)
- A. E. Kobryn, T. Yamaguchi, and F. Hirata, "Site-Site Memory Equation Approach in Study of Density / Pressure Dependence of Translational Diffusion Coefficient and Rotational Relaxation Time of Polar Molecular Solutions: Acetonitrile in Water, Methanol in Water, and Methanol in Acetonitrile," J. Chem. Phys., 122 (18), 184511-184524 (2005).
- T. Imai, A. Kovalenko, F. Hirata, "Partial Molar Volume of Proteins Studied by the Three-Dimensional Reference Interaction Site Model Theory," J. Phys. Chem. B, 109 (14), 6658-6665 (2005)
- K. Nishiyama, T. Yamaguchi, F. Hirata, and T. Okada, "Solvation Dynamics in Water Investigated by RISM/Mode-Coupling Theory," J. Mol. Liquid, 119 (1-3), 63-66 (2005).
- A. E. Kobryn, T. Yamaguchi, F. Hirata, "Pressure Dependence of Diffusion Coefficient and Orientational Relaxation Time for Acetonitrile and Methanol in Water: RISM/Mode-Coupling Study," J. Mol. Liquids, 119 (1-3), 7-13 (2005).
- T. Imai, F. Hirata, "Hydrophobic Effects on Partial Molar Volume", J. Chem. Phys., 122 (9), Art. No. 094509(2005)
- T. Imai, F. Hirata, , "Reply to "Comment on 'Hydrophobic Effects on Partial Molar Volume'," [J. Chem. Phys., 123, 167103 (2005)] J. Chem. Phys., 123 (16), 167104 (2005)
- T. Yamaguchi, S.-H. Chong, F. Hirata, "Mode-Coupling Analysis of the Translational and Rotational Diffusion of Polar Liquids; Acetonitrile and Water," J. Mol. Liquids, 112 (3), 117-124 (2004)
- Y. Kobori, T. Yago, K. Akiyama, S. Tero-Kubota, H. Sato, F. Hirata, J. R. Norris, Jr., "Superexchange Electron Tunneling Mediated by Solvent Molecules: Pulsed Electron Paramagnetic Resonance Study on Electronic Coupling in Solvent-Separated Radical Ion Pairs," J. Phys. Chem. B, 108 (29), 10226-10240 (2004)
- H. Sato, F. Hirata, S. Sakaki, "Distortion of Electronic Structure in Solvated Molecules: Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method," J. Phys. Chem. A, 108 (11), 2097-2102 (2004)
- H. Sato, Y. Kobori, S. Tero-Kubota, F. 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," J. Phys. Chem. B, 108 (31), 11709-11715 (2004)
- T. Imai, A. Kovalenko, F. Hirata, "Solvation Thermodynamics of Protein Studied by the 3D-RISM Theory," Chem. Phys. Lett., 395 (1-3), 1-6 (2004)
- A. Mitsutake, M. Kinoshita, Y. Okamoto, F. Hirata, "Combination of the Replica-Exchange Monte Carlo Method and the Reference Interaction Site Model Theory for Simulating a Peptide Molecule in Aqueous Solution," J. Phys. Chem. B, 108 (49), 19002-19012(2004)
- K. Nishiyama, T. Yamaguchi, F. Hirata, T. Okada, "Solute Dependence of Polar Solvation Dynamics Studied by RISM/Mode-Coupling Theory," J. Solution Chem., 33 (6-7), 631-639 (2004)
- I. Omelyan, A. Kovalenko, F. Hirata, "Microscopic Description of a Liquid-Vapor Interface by an Inhomogeneous Integral Equation Theory," Chem. Phys. Lett., 397 (4-7), 368-373 (2004)
- K. Nishiyama, T. Yamaguchi, F. Hirata, T. Okada, "Polar Solvention Dynamics: A Combination of the Reference Interaction-Site Model and Model-Coupling Theories," Pure and Applied Chem., 76 (1), 71-77 (2004)
- T. Sumi, F. Hirata, "A Density-Functional Theory for Polymer Liquids Based on Interaction Site Model," J. Chem. Phys., 118 (5), 2431-2442 (2003)
- K. Nishiyama, F. Hirata, T. Okada, "Solute-Structure Dependence of Solvation Dynamics Studied by Reference Interaction-Site Model Theory," J. Chem. Phys., 118 (5), 2279-2285 (2003)
- T. Yamaguchi, S.-H. Chong, F. Hirata, "Dielectric Relaxation Spectrum of Water Studied by the Site-Site Generalized Langevin / Modified Mode-Coupling Theory," Mol. Phys., 101 (8), 1211-1220 (2003)
- T. Yamaguchi, S.-H. Chong, F. Hirata, "Theoretical Study of the Molecular Motion of Liquid Water under High Pressure," J. Chem. Phys., 119 (2), 1021-1034(2003)
- T. Imai, F. Hirata, "Partial Molar Volume and Compressibility of a Molecule with Internal Degrees of Freedom," J. Chem. Phys., 119 (11), 5623-5631 (2003)
- H. Sato, Y. Kobori, S. Tero-Kubota, F. Hirata, "Theoretical Study on Electronic and Solvent Reorganization Associated with a Charging Process of Organic Compounds: I. Molecular and Atomic Level Description of Solvent Reorganization," J. Chem. Phys., 119 (5), 2753-2760 (2003)
- I. Omelyan, A. Kovalenko, F. Hirata, "Compressibility of Tert-Butyl Alcohol - Water Mixtures: the RISM Theory," J. Theo. Comp. Chem., 2 (2), 193-203 (2003)
- A. Sethia, E. R. Bittner F. Hirata, "Interplay between the Repulsive and Attractive Interaction and the Spacial Dimesionality of an Excess Electron in a Simple Fluid," J. Theor. Comp. Chem., 2 (2), 129-138 (2003)
- A. Tanimura, A. Kovalenko, F. Hirata, "Molecular Theory of an Electrochemical Double Layer in a Nanoporous Carbon Supercapacitor," Chem. Phys. Lett., 378 (5-6), 638-646 (2003)
- T. Yamazaki, H. Sato, F. Hirata, "A Quantum Solute-Solvent Interaction Using Spectral Representation Technique Applied to the Electronic Structure Theory in Solution," J. Chem. Phys., 119 (13), 6663-6670 (2003)
- A. Kovalenko, F. Hirata, "Molecular Description of Electrolyte Solution in a Carbon Aerogel Electrode," Cond. Matt. Phys., 6, 583-609 (2003)
- K. Nishiyama, F. Hirata, T. Okada, "Solute-Shape Dependence in Solvation Dynamics: Investigated by RISM Theory," J. Mol. Liquids, 96-7, 391-395 (2002)
- T. Yamaguchi, F. Hirata, "Translational Diffusion and Reorientational Relaxation of Water Analyzed by Site-Site Generalized Langevin theory," J. Chem. Phys., 116 (6), 2502-2507 (2002)
- H. Sato, F. Hirata, "Equilibrium and Nonequilibrium Solvation Structure of Hexaamineruthenium (II,III) in Aqueous Solution: Ab Initio RISM-SCF Study," J. Phys. Chem. A, 106 (10), 2300-2304 (2002)
- K. Yoshida, A. Kovalenko, T. Yamaguchi, F. Hirata, "Structure of Tert-Butyl Alcohol-Water Mixtures Studied by the RISM Theory," J. Phys. Chem. B., 106 (19), 5042 (2002)
- T. Imai, H. Nomura, M. Kinoshita, F. Hirata, "Partial Molar Volumes and Compressibilities of Alkali-Halide Ions in Aqueous Solution: Hydration Shell Analysis with an Integral Equation Theory of Molecular Liquids," J. Phys. Chem. B, 106 (29), 7308-7314 (2002)
- T. Yamaguchi, F. Hirata, "Interaction-Site Model Description of the Reorientational Relaxation of Molecular Liquids: Incorporation of the Interaxial Coupling into the Site-Site Generalized Langevin / Mode-Coupling Theory," J. Chem. Phys., 117 (5), 2216-2224 (2002)
- T. Kimura, N. Matsubayashi, H. sato, F. Hirata, M. Nakahara, "Enthalpy and Entropy Decomposition of Free-Energy Changes for Side-Chain Conformations of Asparatic Acid and Asparagine in Acidic, Neutral, and Basic Aqueous Solutions," J. Phys. Chem. B, 106 (47), 12336-12343 (2002)
- M. Kinoshita, T. Imai, A. Kovalenko, F. Hirata, "Improvement of the Reference Interaction Site Model Theory for Calculating the Partial Molar Volume of Amino Acids and Polypeptides," Chem. Phys. Lett., 348 (3-4), 337-342 (2001)
- T. Nakabayashi, H. Sato, F. Hirata, N. Nishi, "Theoretical Study on the Structures and Energies of Acetic Acid Dimers in Aqueous Solution," J. Phys. Chem. A, 105 (1), 245-250 (2001)
- A. Sethia, S, Sanyal, F. Hirata, "Quantum Dynamics: Path Integral Approach to Time Correlation Functions in Finite Temperature," J. Chem. Phys., 114 (11), 5097-5098 (2001)
- A. Sethia, S. Miura, F. Hirata, "Density Matrix and Eigenstates for an Excess Electron in Water," J. Mol. Liquids, 90 (1-3), 225-231 (2001)
- M. Kinoshita, Y. Okamoto, F. Hirata, "Solvent Effects on Conformational Stability of Peptides: RISM Analyses," J. Mol. Liquids, 90 (1-3), 195-204 (2001)
- A. Kovalenko, F. Hirata, "Self-Consistent, Kohn-Sham DFT and Three-Dimensional RISM Description of a Metal-Molecular Liquid Interface," J. Mol. Liquids, 90 (1-3), 215-224 (2001)
- K. Nishiyama, F. Hirata, T. Okada, "Average Energy Relaxation and Rearrangement of Solute-Solvent Radial Distribution Function in Solvation Dynamics: A Connection between Spectroscopic Results and RISM Theory," J. Mol. Liquids, 90 (1-3), 251-260 (2001)
- Y. Harano, T. Imai, A. Kovalenko, M. Kinoshita, F. Hirata, "Theoretical Study for Partial Molar Volume of Amino Acids and Polypeptides by the Three-Dimensional Reference Interaction Site Model," J. Chem. Phys., 114 (21), 9506-9511 (2001)
- K. Nishiyama, F. Hirata, T. Okada, "Nonlinear Response of Solvent Molecules Induced by Instantaneous Change of Solute Electronic Structure: Studied by RISM Theory," J. Mol. Struct., 565, 31-34 (2001)
- A. Kovalenko, F. Hirata, "A Replica Reference Interaction Site Model Theory for a Polar Molecular Liquid Sorbed in a Disordered Microporous Material with Polar Chemical Groups," J. Chem. Phys., 115 (18), 8620-8633(2001)
- H. Sato, F. Hirata, "Realization of Three-Dimensinal Solvation-Structure from the Site-Site Radial Distribution Functions in Liquids," Bull. Chem. Soc. Jpn., 74 (10), 1831-1839 (2001)
- T. Imai, Y. Harano, A. Kovalenko, F. Hirata, "Theoretical Study for Volume Changes Associated with the Helix-Ciol Transition of Peptides," Biopolymers, 59 (7), 512-519 (2001)
- T. Sumi T. Imai, F. Hirata, "Integral Equations for Molecular Fluids Based on Interaction Site Model: Density-Functional Formulation," J. Chem. Phys., 115 (14), 6653-6662(2001)
- T. Yamazaki, H. Sato, F. Hirata, "Solvent Effect on the Nuclear Magnetic Shielding: Ab Initio Study by the Combined Reference Interaction Site Model and Electronic Structure Theories," J. Chem. Phys., 115 (19), 8949-8957 (2001)
- T. Yamaguchi, F. Hirata, "Site-Site Mode-Coupling Theory for the Shear Viscosity of Molecular Liquids," J. Chem. Phys., 115 (20), 9340-9345(2001)
- A. Kovalenko, F. Hirata, "First-Principles Realization of a Van Der Waals-Maxwell Theory for Water," Chem. Phys. Lett., 349, 496 (5-6)-502 (2001)
- F. Hirata, A. Kovalenko, "Description of a Polar Molecular Liquid in a Disordered Microporous Material with activating chemical groups by a replica RISM theory," Cond. Mat. Phys., 4, 643-678 (2001)
- Y. Harano, H. Sato, F. Hirata, "Solvent Effects on a Diels-Alder Reaction in Supercritical Water: RISM-SCF Study," J. Am. Chem. Soc., 122 (10), 2289-2293 (2000)
- M. Kinoshita, Y. Okamoto, F. Hirata, "Peptide Conformations in Alcohol and Water: Analysis by the Reference Interaction Site Model Theory," J. Am. Chem. Soc., 122 (12), 2773-2779 (2000)
- T. Imai, M. Kinoshita, F. Hirata, "Salt Effect on Stability and Solvation Structure of Peptide: An Integral Equation Study," Bull. Chem. Soc. Jpn., 73 (5), 1113-1122 (2000)
- A. Kovalenko, F. Hirata, "Potentials of Mean Force of Simple Ions in Ambient Aqueous Solution. I. Three-Dimensional Reference Interaction Site Model Approach," J. Chem. Phys., 112 (23), 10391-10402 (2000)
- A. Kovalenko, F. Hirata, "Potentials of Mean Force of Simple Ions in Ambient Aqueous Solution. II. Solvation Structure from the Three-Dimensional Reference Interaction Site Model Approach, and Comparison with Simulations," J. Chem. Phys., 112 (23), 10403-10417 (2000)
- A. Kovalenko, F. Hirata, "Hydration Free Energy of Hydrophobic Solutes Studied by a Reference Interaction Site Model with a Repulsive Bridge Correction and a Thermodynamic Perturbation Method," J. Chem. Phys., 113 (7), 2793-2805 (2000)
- Y. Harano, H. Sato, F. Hirata, "Theoretical Study on Diels-Alder Reaction in Ambient and Supercritical Water: Viewing Solvent Effect through the Frontier Orbitals," Chem. Phys., 258 (2-3), 151-161 (2000)
- H. Sato, A. Kovalenko, F. 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," J. Chem. Phys., 112 (21), 9463-9468 (2000)
- T. Imai, M. Kinoshita, F. Hirata, "Theoretical Study for Partial Molar Volume of Amino Acids in Aqueous Solution: Implication of Ideal Fluctuation Volume," J. Chem. Phys., 112 (21), 9469-9478 (2000)
- V. Shapovalov, T. N. Truong, A. Kovalenko, F. Hirata, "Liquid Structure at Metal Oxide-Water Interface: Accuracy of a Three-Dimensional RISM Methodology," Chem. Phys. Lett., 320 (1-2), 186-193 (2000)
- H. Sato, N. Matsubayashi, M. Nakahara, F. Hirata, "Which Carbon Oxide is More Soluble? Ab Initio Study on Carbon Monoxide and Dioxide in Aqueous Solution," Chem. Phys. Lett., 323 (3-4), 257-262 (2000)
- A. Sethia, F. Hirata, "Electron Self-Trapping in Two-Dimensional Fluid," Chem. Phys. Lett., 326 (3-4), 199-206 (2000)
- T. Yamazaki, H. Sato, F. Hirata, "NMR Chemical Shifts in Solution: A RISM-SCF Approach," Chem. Phys. Lett., 325 (5-6), 668-674 (2000)
- A. Kovalenko, F. Hirata, M. Kinoshita, "Hydration Structure and Stability of Met-Enkephalin Studied by a Three-Dimensional Reference Interaction Site Model with a Repulsive Bridge Correction and Thermodynamic Perturbation Method," J. Chem. Phys., 113 (21), 9830-9836 (2000)
- K. Nishiyama, F. Hirata, T. Okada, "Importance of Acoustic Solvent Mode and Solute-Solvent Radial Distribution Functions in Slvation Dynamics: Studied by RISM Theory," J. Chin. Chem. Soc., 47 (4A), 837-842 (2000)
- K. Nishiyama, F. Hirata, T. Okada, "Relaxation of Average Energy and Rearrangement of Solvent Shells in Various Polar Solvents in Connection with Solvation Dynamics: Studied by RISM Theory," Chem. Phys. Lett., 330 (1-2), 125-131 (2000)
- A. Mitsutake, M. Kinoshita, Y. Okamoto F. Hirata, "Multicanonical Algorithm Combined with the RISM Theory for Simulating Peptide in Aqueous Solution," Chem. Phys. Lett., 329 (3-4), 295-303 (2000)
- T. Ishida, F. Hirata, S. Kato, "Thermodynamics Analysis of the Solvent Effect on Tautomerization of Acetylacetone: An Ab initio Approach," J. Chem. Phys., 110 (8), 3938-3945 (1999)
- K. Naka, H. Sato, A. Morita, F. Hirata, S. Kato, "RISM-SCF Study for the Free Energy Profile of Menshutkin Type Reaction NH3 + CH3Cl → NH3CH3+ + Cl- in Aqueous Solution," Theor. Chem. Acc., 102 (1-6), 165-169, (1999)
- H. Sato, F. Hirata, "The Syn- / Anti- Conformational Equilibrium of Acetic Acid in Water Studied by the RISM-SCF/MCSCF method," THEOCHEM (Morokuma issue), 461, 113-120 (1999)
- A. Kovalenko, S. Ten-no, F. Hirata, "Solution of Three-Dimensional Reference Interaction Site Model and Hypernetted Chain Equations for Simple Point Charge Water by Modified Method of Direct Inversion in Iterative Subspace," J. Comp. Chem., 20 (19), 928-936 (1999)
- M. Kinoshita, Y. Okamoto, F. Hirata, "Analysis on Conformational Stability of C-peptide of Ribonuclease A in Water Using the Reference Interaction Site Model Theory and Monte Carlo Simulated Annealing," J. Chem. Phys., 110 (8), 4090-4100 (1999)
- H. Sato, F. Hirata, "Revisiting the Acid-Base Equilibrium in Aqueous Solutions of Hydrogen Halides: Study by the Ab inition Electronic Structure Theory Combined with the Statistical Mechanics of Molecular Liquids," J. Am. Chem. Soc., 121 (14), 3460-3467 (1999)
- A. Kovalenko, F. Hirata, "Self-Consistent Description of a Metal-Water Interface by the Khon-Sham Density Functional Theory and the Three-Dimensional Reference Interaction Site Model," J. Chem. Phys., 110 (20), 10095-10112 (1999)
- A. Sethia, F. Hirata, Y. Singh, "Density Matrix for an Excess Electron in a Classical Fluid. Results for a One Dimensional System," J. Chem. Phys., 110 (20), 10086-10094 (1999)
- F. Hirata, S.-H. Chong, "Comment on 'Dynamics of Solvated Ion in Polar Liquids: An Interaction-Site-Model Description' -Response," J. Chem. Phys., 110 (3), 1835-1836 (1999)
- S.-H. Chong, F. Hirata, "Dynamics of Ions in Liquid Water: An Interaction-Site-Model Description," J. Chem. Phys., 111 (8), 3654-3667 (1999)
- S.-H. Chong, F. Hirata, "Interaction-Site-Model Descritption of Collective Excitations in Liquid Water I: Theoretical Study," J. Chem. Phys., 111 (7), 3083-3094 (1999)
- S.-H. Chong, F. Hirata, "Interaction-Site-Model Descritption of Collective Excitations in Liquid Water II: Comparison with Simulation Results," J. Chem. Phys., 111 (7), 3095-3104 (1999)
- H. Sato, F. Hirata, "Ab Initio Study on Molecular and Thermodynamic Properties of Water: A Theoretical Prediction of pKw over a Wide Range of Temperature and Density," J. Phys. Chem. B., 103 (31), 6596-6604 (1999)
- T. Ishida, F. Hirata, S. Kato, "Solvation Dynamics of Benzonitrile Excited State in Polar Solvents: A Time-Dependent Reference Interaction Site Model Self-Consistent Field Approach," J. Chem. Phys., 110 (23), 11423-11432 (1999).
- R. Akiyama, M. Kinoshita, F. Hirata, "Free Energy Profiles of Electron Transfer at Water-Electrode Interface Studied by the Reference Interaction Site Model Theory," Chem. Phys. Lett., 305 (3-4), 251-257 (1999)
- A. Mitsutake, M. Irisa, Y. Okamoto, F. Hirata, "Classification of Low-Energy Conformations of Met-Enkephalin in the Gas Phase and in a Model Solvent Based on the Extended Scaled Particle Theory," Bull. Chem. Soc. Jpn., 72 (8), 1717-1729 (1999)
- H. Sato, F. Hirata, "Ab Initio Study of Water (II): Liquid Structure, Electronic and Thermodynamic Properties over a wide Range of Temperature and Density," J. Chem. Phys., 111 (18), 8545-8555 (1999)
- A. Kovalenko, F. Hirata, "Potential of Mean Force between Two Molecular Ions in a Polar Molecular Solvent: a Study by the Three-Dimensional Reference Interaction Site Model," J. Phys. Chem. B., 103 (37), 7942-7957 (1999)
- A. Sethia, F. Hirata, Y. Tanimura, Y. Singh, "Polaron Density Matrix and Effective Mass at Finite Temperature," Phys. Rev.B, 60 (10), 7245-7251 (1999)
- A. Sethia, S. Sanyal, F. Hirata, "Eigenstates from the Discretized Path Integral," Chem. Phys. Lett., 315 (3-4), 299-303 (1999)
- S.-H. Chong, F. Hirata, "Interaction-Site-Model Description of Collective Excitations in Classical Molecular Fluids," Phys. Rev. E, 57 (2), 1691-1701(1998)
- H. Sato, F. Hirata, A. B. Myers, "Theoretical Study of the Solvent Effect on Triiodide Ion in Solutions," J. Phys. Chem. A., 102 (11), 2065-2070 (1998)
- H. Sato, F. Hirata, "Theoretical Study for Autoionization of Liquid Water: Temperature Dependence of the Ionic Product (pK(w))," J. Phys. Chem. A., 102 (15), 2603-2608 (1998)
- R. Akiyama, F. Hirata, "Theoretical Study for Water Structure at Highly Ordered Surface: Effect of Surface Structure," J. Chem. Phys., 108 (12), 4904-4911 (1998)
- S.-H. Chong, F. Hirata, "Dynamics of Solvated Ion in Polar Liquids: An Interaction-Site- Model Description," J. Chem. Phys., 108 (17), 7339-7349 (1998)
- T. Ishida, F. Hirata, H. Sato, S. Kato, "Molecular Theory of Solvent Effect on Keto-Enol Tautomers of Formamide in Aprotic Solvents: RISM-SCF Approach," J. Phys. Chem. B., 102 (11), 2045-2050 (1998)
- M. Kinoshita, Y. Okamoto, F. Hirata, "First-principle Determination of Peptide Conformations in Solvents: Combination of Monte Carlo Simulated Annealing and RISM Theory," J. Am. Chem. Soc., 120 (8), 1855-1863 (1998)
- F. Hirata, T. Imai, M. Irisa, "Molecular Theories of Partial Molar Volume," Rev. High Press. Sci. and Tech., 8, 96-103 (1998)
- A. Kovalenko, F. Hirata, "Three-Dimensional Density Profiles of Water in Contact with a Solute of Arbitraly Shape: a RISM Approach," Chem. Phys. Letter, 290 (1-3), 237-244 (1998)
- F. Hirata, "Chemical Processes in Solution Studied by an Integral Equation Theory of Molecular Liquids," Bull. Chem. Soc. Jpn., 71 (7), 1483-1499 (1998)
- S.-H. Chong, F. Hirata, "Interaction-Site Representation for Collective Excitations in Diatomic Dipolar Liquid," J. Mol. Liquids, 77 (1-3), 105-120 (1998)
- M. Kinoshita, Y. Okamoto, F. Hirata, "Calculation of Solvation Free Energy Using RISM Theory for Peptide in Salt Solution," J. Comp. Chem., 19 (15), 1724-1735 (1998)
- M. Kinoshita, Y. Okamoto, F. Hirata, "Singular Behavior of the Reference Interaction Site Model Theory Observed for Peptide in Salt Solution," Chem. Phys. Letters, 297 (5-6), 433-438 (1998)
- S.-H. Chong, F. Hirata, "Effect of Molecular Symmetry on Electrical Potential Fluctuations of Solvent Around Solute in Polar Liquid," Chem. Phys. Lett., 293 (1-3), 119-126 (1998)
- S.-H. Chong, F. Hirata, "Mode-Coupling Theory for Molecular Liquids Based on the Interaction-Site Model," Phys.Rev. E., 58 (5), 6188-6189 (1998)
- S.-H. Chong, F. Hirata, "Time-Correlation Functions in Molecular Liquids Studied by the Mode-Coupling Theory Based on the Interaction-Site Model," Phys. Rev. E., 58 (6), 7296-7308 (1998)
- S.-H. Chong, F. Hirata, "Nonlinear Electrical Potential Fluctuations of Solvent Around Solutes: An Integral Equation Study," J. Chem. Phys., 106, 5225-5238 (1997)
- S.-H. Chong, F. Hirata, "Ion Hydration: Thermodynamic and Structural Analysis with an Integral Equation Theory of Liquids," J. Phys. Chem. B., 101 (106), 3209-3220 (1997)
- M. Kinoshita, F. Hirata, "Analysis of Salt Effects on Solubility of Noble Gases in Water Using the Reference Interaction Site Model Theory," J. Chem. Phys., 106 (12), 5202-5215 (1997)
- S. Maw, H. Sato, S. Tenno, F. Hirata, "Ab Initio Study of Water: Self-Consistent Determination of Electronic Structure and Liquid State Properties," Chem. Phys. Lett., 276 (1-2), 20-25 (1997)
- M. Kinoshita, Y. Okamoto, F. Hirata, "Calculation of Hydration Free Energy for a Solute with Many Atomic Sites Using the RISM Theory: A Robust and Efficient Algorithm," J. Comp. Chem., 18 (10), 1320-1326 (1997)
- M. Kinoshita, Y. Okamoto, F. Hirata, "Solvation Structure and Stability of Peptides in Aqueous Solutions Analyzed by the Reference Interaction Site Model Theory," J. Chem. Phys., 107 (5), 1586-1599 (1997)
- S.-H. Chong, F. Hirata, "An Integral Equation Study for Non-Linear Electrical Potential Fluctuations of Solvent Around Solute," J. Electroanalytical Chem., 438 (1-2), 245-250 (1997)
- S.-H. Chong, F. Hirata, "The Free Energy Profiles for the Electron Transfer Reactions Calculated from the Integral Equation Method of Liquids," Molecular Simulation, 16, 3 (1996)
- M. Kawata, S. Ten-no, S. Kato, F. Hirata, "Solvent Effect on Acidity: A Hybrid Approach Based on the RISM and Hartree-Fock Equation," J. Phys. Chem., 100, 1111 (1996)
- M. Kawata, S. Ten-no, S. Kato, F. Hirata, "Theoretical Study of the Basicities of Methylamines in Aqueous Solutions: A RISM-SCF Calculation of Solvation Theromodynamics," Chem. Phys., 203, 53 (1996)
- M. Kinoshita, F. Hirata, "Application of the Reference Interaction Site Model Theory to Analysis on Surface-Induced Structure of Water," J. Chem. Phys., 104, 8807 (1996)
- R. Ueoka, Y. Matsumoto, K. Goto, T. Ito, S. Mori, Y. Matsumoto, A. Sakoguchi, Y. Ihara, F. Hirata, "A Remarkably Enhanced Diastereoselectivity for the Hydrolysis of Dipeptide Esters Responding to pH and Temperature in Buffer Solutions," Tetrahedron letters, 37, 3461 (1996)
- H. Sato, F. Hirata, S. Kato, "Analytical Energy Gradient for the Reference Interaction Site Model Multiconfigurational Self-Consistent-Field Method: Application to 1,2-Difluoroethylene in Aqueous Solution," J. Chem. Phys., 105, 1546 (1996)
- S. Yoshida, F. Hirata, T. Munakata, "Shear-Induced Distortion of Intramolecular and Intermolecular Correlations in Liquids: Time-Dependent Density-Functional Theory," Phys. Rev. E., 54, 1763 (1996)
- T. Munakata, S. Yoshida, F. Hirata, "Statistical Mechanics of Deformable Liquids: Thermal Expansion and Isomerization of Diatomic Molecules," Phys. Rev. E., 54, 3687 (1996)
- A. Kitao, F. Hirata, N. Go, "The Effect of Solvent on the Conformation and the Collective Motions of Protein: Normal Mode Analysis and Molecular Dynamics Simulations of Melittin in Water and in Vacuum," Chem. Phys., 158, 447 (1991)
- F. Hirata, "Interaction-site Representation of The Smoluchowski-Vlasov Equation: The Space-Time Correaltion Functions in a Molecular Liquid," J. Chem. Phys., 96, 4619 (1992)
- M. Irisa, K. Nagayama, F. Hirata, "Extended Scaled Particle Theory for Dilute Solutions of Arbitrary Shaped Solute: An Application to Solvation Free Energies of Hydrocarbons," Chem. Phys. Letter, 207, 430 (1993)
- S. Hayward, A. Kitao, F. Hirata, N. Go, "Effect of Solvent on Collective Motions in BPTI," J. Mol. Biol., 234, 1207 (1993)
- A. Kitao, F. Hirata, N. Go, "The Effect of Solvent on the Conformation and the Collective Motions of Protein: II. Structure of Hydration in Melittin," J. Phys. Chem., 97, 10223 (1993)
- A. Kitao, F. Hirata, N. Go, "The Effect of Solvent on The Conformation and The Collective Motions of Protein: III.Free Energy Analysis by The Extended RISM Theory," J. Phys. Chem., 97, 10231 (1993)
- S. Tenno, F. Hirata, S. Kato, "A Hybrid Approach for the Solvent Effect on the Electronic Structure of a Solute Sased on the RISM and Hartree-Fock Equations," Chem. Phys. Lett., 214, 391 (1993)
- F. O. Raineri, H. Resat, B. Pern, F. Hirata, H. L. Friedman, "A Molecular Theory of Solvation Dynamics," J. Chem. Phys., 100, 1477 (1994)
- S. Tenno, F. Hirata, S. Kato, "Reference Interaction Site Model Self-Consistent Field Study for Solvation Effect on Carbonyl Compounds in Aqueous Solution," J. Chem. Phys., 100, 7443 (1994)
- G. Basu, A. Kitao, F. Hirata, N. Go, "A Collective Motion Description of the 310-/a-Helix Transition: Implications for a Natural Reaction Coordinate," J. Am. Chem. Soc., 116, 6307 (1994)
- S. Miura, F. Hirata, "Temperature Dependence of the Stability of a Hydrated Electron: An Integral Equation Study," J. Phys. Chem., 98, 9649 (1994)
- H. L. Friedman, F. Raineri, F. Hirata, B. Pern, "Surrogate Hamiltonian Description of Solvation Dynamics Site-Number Density and Polarization Charge Density Formulation," J. Stat. Phys., 78, 239 (1995)
- M. Kawata, S. Tenno, S. Kato, F. Hirata, "Irregular Order in Basicities of Methylamines in Aqueous Solutions: A RISM-SCF Study," J. Am. Chem. Soc., 117, 1638 (1995)
- S. -H. Chong, S. Miura, G. Basu, F. Hirata, "Molecular Theory for the Non- Equilibrium Free Energy Profile in Electron Transfer Reaction," J. Phys. Chem., 99, 10526 (1995)
- M. Kawata, S. Tenno, S. Kato, F. Hirata, "The Solvation Effect on the Acidities of Haloacetic Acids in Aqueous Solutions: A RISM-SCF Study," Chem. Phys. Letter, 240, 199 (1995)
- M. Irisa, T. Takahashi, K. Nagayama, F. Hirata, "Solvation Free Energies of Non-polar and Polar Solutes Reproduced by the Combination of the Extended Scaled Particle Theory and the Poisson-Boltzmann Equation," Mol. Phys., 85, 1227 (1995)
- F. Hirata, T. Munakata, F. Raineri, H. L. Friedman, "An Interaction-Site Representation of the Dynamic Structure Factor of Liquid and Solvation Dynamics," J. Mol. Liquids, 65/66, 15 (1995)
- S. -H. Chong, F. Hirata, "Non-linear Effects in the Free Energy Profile of Electron Transfer Reaction: an Integral Equation Approach," J. Mol. Liquids, 65/66, 345 (1995)
- M. Irisa, T. Takahashi, F. Hirata, T. Yanagida, "Solvation Free Energy of Protein Reproduced by the Combination of the Extended Scaled Particle Theory and the Poisson-Boltzmann Equation," J. Mol. Liquids, 65/66, 381 (1995)
- S. L. Gallion, R. M. Levy, P. K. Weiner, F. Hirata, "Implementation of a Macromolecular Mechanics Program on a CYBER 205 Supercomputer," Computers & Chemistry, 10, 165 (1986).
- F. Hirata, R. M. Levy, "Ionic Association in Methanol and Related Solvents: An Extended RISM Analysis," J. Phys. Chem., 91, 4788 (1987)
- F. Hirata, R. M. Levy, "A New RISM Integral Equation for Polymers Interacting with Solvent," Chem. Phys. Lett., 136, 267 (1987)
- F. Hirata, R. M. Levy, K. Kim, P. Zhang, "Using Computer Simulations to Probe the Structure and Dynamics of Biopolymers," in Supercomputer Research in Chemistry and Chemical Engineering, ACS Symposium Series, 353, (American Chemical Society, Washington D. C., 1987), pp. 82-105
- D. Bassolino, F. Hirata, D. B. Kitchen, D. Kominos, A. Pardi, R. M. Levy, "Determination of Protein Structures in Solution Using NMR Data and IMPACT," International Journal of Supercomputer Applications, 2, 41 (1988)
- F. Hirata, R. M. Levy, "Viewing The Born Model for Ion Hydration through A Microscope," International Journal of Quantum Chemistry: Quantum Biologie Symposium, 15, 179 (1988)
- F. Hirata, R. M. Levy, "Salt-Induced Conformational Change in DNA: Analysis Using the Polymer RISM Theory," J. Phys. Chem., 93, 479 (1989)
- D. B. Kitchen, F. Hirata, D. A. Kofke, J. D. Westbrook, R. M. Levy, "Conserving Energy During Molecular Dynamics Simulations of Water, Proteins, and Proteins in Water," J. Comp. Chem., 11, 1169 (1990)
- D. B. Kitchen, F. Hirata, R. M. Levy, "Conserving Energy in Molecular Dynamics Simulations of Proteins in Water, Theoretical Chemistry & Molecular Biophysics," Eds., D. L. Beveridge & R. Lavery, Adenine Press, 1990, pp. 77.
- F. Hirata, K. Arakawa, "Ultrasonic Study of Solute-Solvent Interactions in Aqueous Solutions of Tetraalkylammonium Salts," Bull. Chem. Soc. Japan, 45, 2715 (1972)
- F. Hirata, K. Arakawa, "Molar Volume of Ions," Bull. Chem. Soc. Japan, 46, 3367 (1973)
- F. Hirata, K. Arakawa, "The Computation of the Thermodynamic Properties of Aqueous Electrolyte Solutions by Means of the Perturbation Theory of Fluid," Bull. Chem. Soc. Japan, 48, 2139 (1975)
- F. Hirata, "Statistical Mechanical Calculation of the Radial Distribution Function for a Water-like Fluid," Bull. Chem. Soc. Japan, 50, 1032 (1977)
- F. Hirata, H. L. Friedman, H. Holtz, H. G. Hertz, "NMR Relaxation Study of Li+-Ni2+ Interaction in Aqueous Solution," J. Chem. Phys., 73, 6031 (1980)
- F. Hirata, P. J. Rossky, "On the Interpretation of Solute Induced Solvent Structure," J. Chem. Phys., 74, 6031 (1981)
- F. Hirata, P. J. Rossky, "A Realization of 'V-structure' in Water," J. Chem. Phys., 74, 6867 (1981)
- F. Hirata, P. J. Rossky, "An Extended RISM Equation for Molecular Polar Liquids," Chem. Phys. Lett., 83, 329 (1981)
- F. Hirata, B. M. Pettitt, P. J. Rossky, "Application of an Extended RISM Equation to Dipolar and Quadrupolar Fluids," J. Chem. Phys., 77, 509 (1982)
- P. J. Rossky, F. Hirata, "The contribution of High Frequency Intermolecular Motions to the Structure of Liquid Water," in Molecular based Study of Fluids, ACS advances in Chemistry Series, American Chemical Society, Washington D. C., pp. 281-296 (1983)
- F. Hirata, P. J. Rossky, B. M. Pettitt, "The Interionic Potential of Mean Force in a Molecular Polar Solvent from an Extended RISM Equation," J. Chem. Phys., 78, 4133 (1983)
Last Update: 2008/11/11
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