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Results: 1-25/57
Authors:
Nakabayashi, T
Sato, H
Hirata, F
Nishi, N
Citation: T. Nakabayashi et al., Theoretical study on the structures and energies of acetic acid dimers in aqueous solution, J PHYS CH A, 105(1), 2001, pp. 245-250
Authors:
Kinoshita, M
Okamoto, Y
Hirata, F
Citation: M. Kinoshita et al., Solvent effects on conformational stability of peptides: RISM analyses, J MOL LIQ, 90(1-3), 2001, pp. 195-204
Authors:
Kovalenko, A
Hirata, F
Citation: A. Kovalenko et F. Hirata, Self-consistent, Kohn-Sham DFT and three-dimensional RISM description of ametal-molecular liquid interface, J MOL LIQ, 90(1-3), 2001, pp. 215-224
Authors:
Sethia, A
Miura, S
Hirata, F
Citation: A. Sethia et al., Density matrix and eigenstates for an excess electron in water, J MOL LIQ, 90(1-3), 2001, pp. 225-231
Authors:
Nishiyama, K
Hirata, F
Okada, T
Citation: K. Nishiyama et al., Average energy relaxation and rearrangement of solute-solvent radial distribution function in solvation dynamics: A connection between spectroscopic results and RISM theory, J MOL LIQ, 90(1-3), 2001, pp. 251-260
Authors:
Nishiyama, K
Hirata, F
Okada, T
Citation: K. Nishiyama et al., Nonlinear response of solvent molecules induced by instantaneous change ofsolute electronic structure: studied by RISM theory, J MOL STRUC, 565, 2001, pp. 31-34
Authors:
Yamaguchi, T
Hirata, F
Citation: T. Yamaguchi et F. Hirata, Site-site mode-coupling theory for the shear viscosity of molecular liquids, J CHEM PHYS, 115(20), 2001, pp. 9340-9345
Authors:
Yamazaki, T
Sato, H
Hirata, F
Citation: T. Yamazaki et al., 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), 2001, pp. 8949-8957
Authors:
Kovalenko, A
Hirata, F
Citation: A. Kovalenko et 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), 2001, pp. 8620-8633
Authors:
Sumi, T
Imai, T
Hirata, F
Citation: T. Sumi et al., Integral equations for molecular fluids based on the interaction site model: Density-functional formulation, J CHEM PHYS, 115(14), 2001, pp. 6653-6662
Authors:
Harano, Y
Imai, T
Kovalenko, A
Kinoshita, M
Hirata, F
Citation: Y. Harano et al., Theoretical study for partial molar volume of amino acids and polypeptidesby the three-dimensional reference interaction site model, J CHEM PHYS, 114(21), 2001, pp. 9506-9511
Authors:
Sethia, A
Sanyal, S
Hirata, F
Citation: A. Sethia et al., Quantum dynamics: Path integral approach to time correlation functions in finite temperature, J CHEM PHYS, 114(11), 2001, pp. 5097-5098
Authors:
Sato, H
Hirata, F
Citation: H. Sato et F. Hirata, Realization of three-dimensional solvation-structures from the site-site radial distribution functions in liquids, B CHEM S J, 74(10), 2001, pp. 1831-1839
Authors:
Kinoshita, M
Imai, T
Kovalenko, A
Hirata, F
Citation: M. Kinoshita et al., Improvement of the reference interaction site model theory for calculatingthe partial molar volume of amino acids and polypeptides., CHEM P LETT, 348(3-4), 2001, pp. 337-342
Authors:
Imai, T
Harano, Y
Kovalenko, A
Hirata, F
Citation: T. Imai et al., Theoretical study for volume changes associated with the helix-coil transition of peptides, BIOPOLYMERS, 59(7), 2001, pp. 512-519
Authors:
Hirata, F
Sato, H
Ten-no, S
Kato, S
Citation: F. Hirata et al., The RISM-SCF/MCSCF approach for chemical processes in solutions, COMPUTATIONAL BIOCHEMISTRY AND BIOPHYSICS, 2001, pp. 417-439
Authors:
Kanai, Y
Iwaya, K
Kuroda, M
Harada, M
Hirata, F
Mukai, K
Citation: Y. Kanai et al., A case of cytophagic histiocytic panniculitis associated with exertional rhabdomyolysis, PATHOL INT, 50(10), 2000, pp. 858-862
Authors:
Harano, Y
Sato, H
Hirata, F
Citation: Y. Harano et al., A theoretical study on a Diels-Alder reaction in ambient and supercriticalwater: viewing solvent effects through frontier orbitals, CHEM PHYS, 258(2-3), 2000, pp. 151-161
Authors:
Kovalenko, A
Hirata, F
Citation: A. Kovalenko et 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), 2000, pp. 2793-2805
Authors:
Kovalenko, A
Hirata, F
Kinoshita, M
Citation: A. Kovalenko et al., Hydration structure and stability of Met-enkephalin studied by a three-dimensional reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method, J CHEM PHYS, 113(21), 2000, pp. 9830-9836
Authors:
Kovalenko, A
Hirata, F
Citation: A. Kovalenko et 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), 2000, pp. 10391-10402
Authors:
Kovalenko, A
Hirata, F
Citation: A. Kovalenko et 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), 2000, pp. 10403-10417
Authors:
Sato, H
Kovalenko, A
Hirata, F
Citation: H. Sato et al., 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), 2000, pp. 9463-9468
Authors:
Imai, T
Kinoshita, M
Hirata, F
Citation: T. Imai et al., Theoretical study for partial molar volume of amino acids in aqueous solution: Implication of ideal fluctuation volume, J CHEM PHYS, 112(21), 2000, pp. 9469-9478
Authors:
Nishiyama, K
Hirata, F
Okada, T
Citation: K. Nishiyama et al., Importance of acoustic solvent mode and solute-solvent radial distributionfunctions in solvation dynamics: Studied by RISM theory, J CHIN CHEM, 47(4A), 2000, pp. 837-842