AAAAAA
Results: 26-50/57
Authors:
Imai, T
Kinoshita, M
Hirata, F
Citation: T. Imai et al., Salt effect on stability and solvation structure of peptide: An integral equation study, B CHEM S J, 73(5), 2000, pp. 1113-1122
Authors:
Nishiyama, K
Hirata, F
Okada, T
Citation: K. Nishiyama et al., Relaxation of average energy and rearrangement of solvent shells in various polar solvents in connection with solvation dynamics: studied by RISM theory, CHEM P LETT, 330(1-2), 2000, pp. 125-131
Authors:
Mitsutake, A
Kinoshita, M
Okamoto, Y
Hirata, F
Citation: A. Mitsutake et al., Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution, CHEM P LETT, 329(3-4), 2000, pp. 295-303
Authors:
Sethia, A
Singh, Y
Hirata, F
Citation: A. Sethia et al., Electron self-trapping in two-dimensional fluid, CHEM P LETT, 326(3-4), 2000, pp. 199-206
Authors:
Yamazaki, T
Sato, H
Hirata, F
Citation: T. Yamazaki et al., NMR chemical shifts in solution: a RISM-SCF approach, CHEM P LETT, 325(5-6), 2000, pp. 668-674
Authors:
Sato, H
Matubayasi, N
Nakahara, M
Hirata, F
Citation: H. Sato et al., Which carbon oxide is more soluble? Ab initio study on carbon monoxide anddioxide in aqueous solution, CHEM P LETT, 323(3-4), 2000, pp. 257-262
Authors:
Shapovalov, V
Truong, TN
Kovalenko, A
Hirata, F
Citation: V. Shapovalov et al., Liquid structure at metal oxide-water interface: accuracy of a three-dimensional RISM methodology, CHEM P LETT, 320(1-2), 2000, pp. 186-193
Authors:
Kinoshita, M
Okamoto, Y
Hirata, F
Citation: M. Kinoshita et al., Peptide conformations in alcohol and water: Analyses by the reference interaction site model theory, J AM CHEM S, 122(12), 2000, pp. 2773-2779
Authors:
Harano, Y
Sato, H
Hirata, F
Citation: Y. Harano et al., Solvent effects on a Diels-Alder reaction in supercritical water: RISM-SCFstudy, J AM CHEM S, 122(10), 2000, pp. 2289-2293
Authors:
Kovalenko, A
Hirata, F
Citation: A. Kovalenko et 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 CH B, 103(37), 1999, pp. 7942-7957
Authors:
Sato, H
Hirata, F
Citation: H. Sato et F. Hirata, Ab initio study on molecular and thermodynamic properties of water: a theoretical prediction of pK(w) over a wide range of temperature and density, J PHYS CH B, 103(31), 1999, pp. 6596-6604
Authors:
Naka, K
Sato, H
Morita, A
Hirata, F
Kato, S
Citation: K. Naka et al., RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3+CH3Cl -> NH3CH3++Cl- in aqueous solution, THEOR CH AC, 102(1-6), 1999, pp. 165-169
Authors:
Kovalenko, A
Ten-No, S
Hirata, F
Citation: A. Kovalenko et al., 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 COMPUT CH, 20(9), 1999, pp. 928-936
Authors:
Sato, H
Hirata, F
Citation: H. Sato et F. Hirata, The syn-/anti-conformational equilibrium of acetic acid in water studied by the RISM-SCF/MCSCF method, THEOCHEM, 462, 1999, pp. 113-120
Authors:
Sethia, A
Hirata, F
Tanimura, Y
Singh, Y
Citation: A. Sethia et al., Polaron density matrix and effective mass at finite temperature, PHYS REV B, 60(10), 1999, pp. 7245-7251
Authors:
Chong, SH
Hirata, F
Citation: Sh. Chong et F. Hirata, Dynamics of ions in liquid water: An interaction-site-model description, J CHEM PHYS, 111(8), 1999, pp. 3654-3667
Authors:
Chong, SH
Hirata, F
Citation: Sh. Chong et F. Hirata, Interaction-site-model description of collective excitations in liquid water. I: Theoretical study, J CHEM PHYS, 111(7), 1999, pp. 3083-3094
Authors:
Chong, SH
Hirata, F
Citation: Sh. Chong et F. Hirata, Interaction-site-model description of collective excitations in liquid water. II: Comparison with simulation results, J CHEM PHYS, 111(7), 1999, pp. 3095-3104
Authors:
Sato, H
Hirata, F
Citation: H. Sato et 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), 1999, pp. 8545-8555
Authors:
Ishida, T
Hirata, F
Kato, S
Citation: T. Ishida et al., Thermodynamic analysis of the solvent effect on tautomerization of acetylacetone: An ab initio approach, J CHEM PHYS, 110(8), 1999, pp. 3938-3945
Authors:
Kinoshita, M
Okamoto, Y
Hirata, F
Citation: M. Kinoshita et al., 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), 1999, pp. 4090-4100
Authors:
Hirata, F
Chong, SH
Citation: F. Hirata et Sh. Chong, Comment on "Dynamics of solvated ion in polar liquids: An interaction-site-model description" - Response, J CHEM PHYS, 110(3), 1999, pp. 1835-1836
Authors:
Ishida, T
Hirata, F
Kato, S
Citation: T. Ishida et al., 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), 1999, pp. 11423-11432
Authors:
Sethia, A
Hirata, F
Singh, Y
Citation: A. Sethia et al., Density matrix for an excess electron in a classical fluid: Results for a one-dimensional system, J CHEM PHYS, 110(20), 1999, pp. 10086-10094
Authors:
Kovalenko, A
Hirata, F
Citation: A. Kovalenko et F. Hirata, Self-consistent description of a metal-water interface by the Kohn-Sham density functional theory and the three-dimensional reference interaction site model, J CHEM PHYS, 110(20), 1999, pp. 10095-10112