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La ricerca find articoli where soggetti phrase all words 'EXTENDED RISM EQUATION' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 73 riferimenti
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    1. Ishida, T; Rossky, PJ
      Solvent effects on solute electronic structure and properties: Theoreticalstudy of a betaine dye molecule in polar solvents

      JOURNAL OF PHYSICAL CHEMISTRY A
    2. Ten-no, S
      Free energy of solvation for the reference interaction site model: Critical comparison of expressions

      JOURNAL OF CHEMICAL PHYSICS
    3. Cui, QZ; Smith, VH
      Analysis of solvation structure and thermodynamics of ethane and propane in water by reference interaction site model theory using all-atom models

      JOURNAL OF CHEMICAL PHYSICS
    4. Yamaguchi, T; Hirata, F
      Site-site mode-coupling theory for the shear viscosity of molecular liquids

      JOURNAL OF CHEMICAL PHYSICS
    5. Kovalenko, A; Hirata, F
      A replica reference interaction site model theory for a polar molecular liquid sorbed in a disordered microporous material with polar chemical groups

      JOURNAL OF CHEMICAL PHYSICS
    6. Harano, Y; Imai, T; Kovalenko, A; Kinoshita, M; Hirata, F
      Theoretical study for partial molar volume of amino acids and polypeptidesby the three-dimensional reference interaction site model

      JOURNAL OF CHEMICAL PHYSICS
    7. Sato, H; Hirata, F
      Realization of three-dimensional solvation-structures from the site-site radial distribution functions in liquids

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    8. Imai, T; Harano, Y; Kovalenko, A; Hirata, F
      Theoretical study for volume changes associated with the helix-coil transition of peptides

      BIOPOLYMERS
    9. Kovalenko, A; Hirata, F
      Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method

      JOURNAL OF CHEMICAL PHYSICS
    10. Cui, QZ; Smith, VH
      Analysis of solvation structure and thermodynamics of methane in water by reference interaction site model theory using an all-atom model

      JOURNAL OF CHEMICAL PHYSICS
    11. Kovalenko, A; Hirata, F; Kinoshita, M
      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

      JOURNAL OF CHEMICAL PHYSICS
    12. Kovalenko, A; Truong, TN
      Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach

      JOURNAL OF CHEMICAL PHYSICS
    13. Kovalenko, A; Hirata, F
      Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach

      JOURNAL OF CHEMICAL PHYSICS
    14. Imai, T; Kinoshita, M; Hirata, F
      Theoretical study for partial molar volume of amino acids in aqueous solution: Implication of ideal fluctuation volume

      JOURNAL OF CHEMICAL PHYSICS
    15. Imai, T; Kinoshita, M; Hirata, F
      Salt effect on stability and solvation structure of peptide: An integral equation study

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    16. Kovalenko, A; Hirata, F
      Potential of mean force between two molecular ions in a polar molecular solvent: A study by the three-dimensional reference interaction site model

      JOURNAL OF PHYSICAL CHEMISTRY B
    17. Kovalenko, A; Ten-No, S; Hirata, F
      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

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    18. Bertagnolli, H; Waldner, I; Todheide, K; Soper, AK
      Neutron diffraction experiments on a fluid, equimolar mixture of methane and carbon tetrafluoride

      MOLECULAR PHYSICS
    19. Chong, SH; Hirata, F
      Dynamics of ions in liquid water: An interaction-site-model description

      JOURNAL OF CHEMICAL PHYSICS
    20. Chong, SH; Hirata, F
      Interaction-site-model description of collective excitations in liquid water. I: Theoretical study

      JOURNAL OF CHEMICAL PHYSICS
    21. Chong, SH; Hirata, F
      Interaction-site-model description of collective excitations in liquid water. II: Comparison with simulation results

      JOURNAL OF CHEMICAL PHYSICS
    22. Ishida, T; Hirata, F; Kato, S
      Thermodynamic analysis of the solvent effect on tautomerization of acetylacetone: An ab initio approach

      JOURNAL OF CHEMICAL PHYSICS
    23. Ishida, T; Hirata, F; Kato, S
      Solvation dynamics of benzonitrile excited state in polar solvents: A time-dependent reference interaction site model self-consistent field approach

      JOURNAL OF CHEMICAL PHYSICS
    24. Kovalenko, A; Hirata, F
      Self-consistent description of a metal-water interface by the Kohn-Sham density functional theory and the three-dimensional reference interaction site model

      JOURNAL OF CHEMICAL PHYSICS
    25. Perng, BC; Ladanyi, BM
      Longitudinal dielectric properties of molecular liquids: Molecular dynamics simulation studies of CH3CN, C6H6, and CO2

      JOURNAL OF CHEMICAL PHYSICS
    26. MAW SA; BRYCE RA; HALL RJ; MASTERS AJ; HILLER IH
      INTEGRAL-EQUATION AND AB-INITIO STUDY OF THE EFFECT OF SOLVATION ON ANOMERIC EQUILIBRIA IN AQUEOUS-SOLUTION - APPLICATION TO 4,6-DIMETHYL-2-METHOXYTETRAHYDROPYRAN

      JOURNAL OF PHYSICAL CHEMISTRY B
    27. Shao, L; Yu, HA; Gao, JL
      XSOL, a combined integral equation (XRISM) and quantum mechanical solvation model: Free energies of hydration and applications to solvent effects on organic equilibria

      JOURNAL OF PHYSICAL CHEMISTRY A
    28. CHONG SH; HIRATA F
      INTERACTION-SITE-MODEL DESCRIPTION OF COLLECTIVE EXCITATIONS IN CLASSICAL MOLECULAR FLUIDS

      Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
    29. Chong, SH; Hirata, F
      Time-correlation functions in molecular liquids studied by the mode-coupling theory based on the interaction-site model

      PHYSICAL REVIEW E
    30. CHONG SH; HIRATA F
      INTERACTION-SITE REPRESENTATION FOR COLLECTIVE EXCITATIONS IN DIATOMIC DIPOLAR LIQUID

      Journal of molecular liquids
    31. Truong, TN
      Quantum modelling of reactions in solution: an overview of the dielectric continuum methodology

      INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
    32. BERTAGNOLLI H; WALDNER I; TODHEIDE K; FISCHER H
      NEUTRON-DIFFRACTION EXPERIMENTS ON ETHANE UNDER HIGH-PRESSURE

      Molecular physics
    33. CHONG SH; HIRATA F
      DYNAMICS OF SOLVATED ION IN POLAR LIQUIDS - AN INTERACTION-SITE-MODELDESCRIPTION

      The Journal of chemical physics
    34. AKIYAMA R; HIRATA F
      THEORETICAL-STUDY FOR WATER-STRUCTURE AT HIGHLY ORDERED SURFACE - EFFECT OF SURFACE-STRUCTURE

      The Journal of chemical physics
    35. KAWATA M; CORTIS CM; FRIESNER RA
      EFFICIENT RECURSIVE IMPLEMENTATION OF THE MODIFIED BROYDEN METHOD ANDTHE DIRECT INVERSION IN THE ITERATIVE SUBSPACE METHOD - ACCELERATION OF SELF-CONSISTENT CALCULATIONS

      The Journal of chemical physics
    36. HIRATA F
      CHEMICAL PROCESSES IN SOLUTION STUDIED BY AN INTEGRAL-EQUATION THEORYOF MOLECULAR LIQUIDS

      Bulletin of the Chemical Society of Japan
    37. CHONG SH; HIRATA F
      AN INTEGRAL-EQUATION STUDY FOR NONLINEAR ELECTRICAL POTENTIAL FLUCTUATIONS OF SOLVENT AROUND SOLUTE

      Journal of electroanalytical chemistry [1992]
    38. CHONG SH; HIRATA F
      ION HYDRATION - THERMODYNAMIC AND STRUCTURAL-ANALYSIS WITH AN INTEGRAL-EQUATION THEORY OF LIQUIDS

      JOURNAL OF PHYSICAL CHEMISTRY B
    39. KVAMME B
      MOLECULAR-DYNAMICS SIMULATIONS AND INTEGRAL-EQUATIONS STUDIES OF MODEL SYSTEMS FOR AQUEOUS MIXTURES OF SMALL ALCOHOLS

      Fluid phase equilibria
    40. CORTIS CM; ROSSKY PJ; FRIESNER RA
      A 3-DIMENSIONAL REDUCTION OF THE ORNSTEIN-ZERNICKE EQUATION FOR MOLECULAR LIQUIDS

      The Journal of chemical physics
    41. KOGA K; ZENG XC; TANAKA H
      SOLVENT-INDUCED INTERACTIONS BETWEEN HYDROPHOBIC AND HYDROPHILIC POLYATOMIC SHEETS IN WATER AND HYPOTHETICAL NONPOLAR WATER

      The Journal of chemical physics
    42. CHONG SH; HIRATA F
      NONLINEAR ELECTRICAL POTENTIAL FLUCTUATIONS OF SOLVENT AROUND SOLUTES- AN INTEGRAL-EQUATION STUDY

      The Journal of chemical physics
    43. MUNAKATA T; YOSHIDA S; HIRATA F
      STATISTICAL-MECHANICS OF DEFORMABLE MOLECULAR LIQUIDS - THERMAL-EXPANSION AND ISOMERIZATION OF DIATOMIC-MOLECULES

      Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
    44. YOSHIDA S; HIRATA F; MUNAKATA T
      SHEAR-INDUCED DISTORTION OF INTRAMOLECULAR AND INTERMOLECULAR CORRELATIONS IN LIQUIDS - TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY

      Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
    45. STRAUSS G; BASSEN A; ZWEIER H; BERTAGNOLLI H; TODHEIDE K; SOPER AK; TURNER J
      HIGH-PRESSURE NEUTRON-DIFFRACTION ON FLUID METHANE

      Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
    46. CHONG SH; HIRATA F
      THE FREE-ENERGY PROFILES FOR THE ELECTRON-TRANSFER REACTIONS CALCULATED FROM THE INTEGRAL-EQUATION METHOD OF LIQUIDS

      Molecular simulation
    47. LI CX; LI YG; LU JF; YANG LY
      STUDY OF THE IONIC ACTIVITY-COEFFICIENTS IN AQUEOUS-ELECTROLYTES BY THE NON-PRIMITIVE MEAN SPHERICAL APPROXIMATION EQUATION

      Fluid phase equilibria
    48. LIU Y; ICHIYE T
      SOFT STICKY DIPOLE POTENTIAL FOR LIQUID WATER - A NEW MODEL

      Journal of physical chemistry
    49. DEJAEGERE A; KARPLUS M
      ANALYSIS OF COUPLING SCHEMES IN FREE-ENERGY SIMULATIONS - A UNIFIED DESCRIPTION OF NONBONDED CONTRIBUTIONS TO SOLVATION FREE-ENERGIES

      Journal of physical chemistry
    50. SATO H; HIRATA F; KATO S
      ANALYTICAL ENERGY GRADIENT FOR THE REFERENCE INTERACTION SITE MODEL MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD METHOD - APPLICATION TO 1,2-DIFLUOROETHYLENE IN AQUEOUS-SOLUTION

      The Journal of chemical physics
    51. TAKEBAYASHI Y; KIMURA Y; HIROTA N; OHBA M
      STUDY OF POLAR DUMBBELL FLUIDS FROM THE GASEOUS TO THE LIQUID DENSITIES BY THE REFERENCE INTERACTION SITE MODEL-1 AND MODEL-2 INTEGRAL-EQUATIONS

      The Journal of chemical physics
    52. NAGY PI; DURANT GJ
      MONTE-CARLO SIMULATIONS OF THE COUNTER ION EFFECT ON THE CONFORMATIONAL EQUILIBRIUM OF THE N,N'-DIPHENYL-GUANIDINIUM ION IN AQUEOUS-SOLUTION

      The Journal of chemical physics
    53. KINOSHITA M; HIRATA F
      APPLICATION OF THE REFERENCE INTERACTION SITE MODEL-THEORY TO ANALYSIS ON SURFACE-INDUCED STRUCTURE OF WATER

      The Journal of chemical physics
    54. PERNG BC; NEWTON MD; RAINERI FO; FRIEDMAN HL
      ENERGETICS OF CHARGE-TRANSFER REACTIONS IN SOLVENTS OF DIPOLAR AND HIGHER-ORDER MULTIPOLAR CHARACTER .2. RESULTS

      The Journal of chemical physics
    55. VILASECA E
      SOLVENT EFFECT ON CONFORMATIONAL EQUILIBRIUM - A MONTE-CARLO STUDY OF1,2-DICHLOROETHANE IN CARBON-TETRACHLORIDE

      The Journal of chemical physics
    56. HIRATA F; MUNAKATA T; RAINERI F; FRIEDMAN HL
      AN INTERACTION-SITE REPRESENTATION OF THE DYNAMIC STRUCTURE FACTOR OFLIQUID AND THE SOLVATION DYNAMICS

      Journal of molecular liquids
    57. FRIEDMAN HL; RAINERI FO; HIRATA F; PERNG BC
      SURROGATE HAMILTONIAN DESCRIPTION OF SOLVATION DYNAMICS - SITE NUMBERDENSITY AND POLARIZATION CHARGE-DENSITY FORMULATIONS

      Journal of statistical physics
    58. CHONG SH; MIURA S; BASU G; HIRATA F
      MOLECULAR THEORY FOR THE NONEQUILIBRIUM FREE-ENERGY PROFILE IN ELECTRON-TRANSFER REACTION

      Journal of physical chemistry
    59. LUE L; BLANKSCHTEIN D
      APPLICATION OF INTEGRAL-EQUATION THEORIES TO PREDICT THE STRUCTURE OFDIATOMIC FLUIDS

      The Journal of chemical physics
    60. KVAMME B
      STRUCTURE AND THERMODYNAMICS FOR SOME SMALL POLAR INTERACTION-SITE FLUIDS

      Fluid phase equilibria
    61. RAINERI FO; PERNG BC; FRIEDMAN HL
      SURROGATE HAMILTONIAN DESCRIPTION OF SOLVATION DYNAMICS - RESOLUTION OF GLOBAL RESPONSES INTO SPATIAL PROFILES

      Chemical physics
    62. HA YL; CHAKRABORTY AK
      SOLVATION THERMODYNAMICS OF SIMPLE CROWN-ETHERS BY THE XRISM METHOD

      Journal of physical chemistry
    63. MIURA S; HIRATA F
      TEMPERATURE-DEPENDENCE OF THE STABILITY OF A HYDRATED ELECTRON - AN INTEGRAL-EQUATION STUDY

      Journal of physical chemistry
    64. STRAUSS G; ZWEIER H; BERTAGNOLLI H; BAUSENWEIN T; TODHEIDE K; CHIEUX P
      HIGH-PRESSURE NEUTRON-DIFFRACTION ON LIQUID SULFUR-HEXAFLUORIDE AND INTERPRETATION BY STATISTICAL-MECHANICAL THEORIES AND COMPUTER-SIMULATIONS

      The Journal of chemical physics
    65. RAINERI FO; RESAT H; PERNG BC; HIRATA F; FRIEDMAN HL
      A MOLECULAR THEORY OF SOLVATION DYNAMICS

      The Journal of chemical physics
    66. TENNO S; HIRATA F; KATO S
      REFERENCE INTERACTION SITE MODEL SELF-CONSISTENT-FIELD STUDY FOR SOLVATION EFFECT ON CARBONYL-COMPOUNDS IN AQUEOUS-SOLUTION

      The Journal of chemical physics
    67. LIU Y; ICHIYE T
      AN INTEGRAL-EQUATION THEORY FOR THE STRUCTURE OF WATER AROUND GLOBULAR SOLUTES

      Chemical physics letters
    68. BLOKZIJL W; ENGBERTS JBFN
      HYDROPHOBIC EFFECTS - OPINIONS AND FACTS

      Angewandte Chemie, International Edition in English
    69. MITRA R; PETTITT BM; RAME GL; BLAKE RD
      THE RELATIONSHIP BETWEEN MUTATION-RATES FOR THE (C-CENTER-DOT-G) -] (T-CENTER-DOT-A) TRANSITION AND FEATURES OF T-CENTER-DOT-G MISPAIR STRUCTURES IN DIFFERENT NEIGHBOR ENVIRONMENTS, DETERMINED BY FREE-ENERGY MOLECULAR MECHANICS

      Nucleic acids research
    70. BHATTACHARYAKODALI I; VOTH GA
      INTEGRAL-EQUATION CALCULATION OF SOLVENT ACTIVATION FREE-ENERGIES FORELECTRON-TRANSFER AND PROTON-TRANSFER REACTIONS

      Journal of physical chemistry
    71. SMITH PE; PETTITT BM
      STOCHASTIC DYNAMICS SIMULATIONS OF THE ALANINE DIPEPTIDE USING A SOLVENT-MODIFIED POTENTIAL-ENERGY SURFACE

      Journal of physical chemistry
    72. RESAT H; RAINERI FO; FRIEDMAN HL
      STUDIES OF THE OPTICAL-LIKE HIGH-FREQUENCY DISPERSION MODE IN LIQUID WATER

      The Journal of chemical physics
    73. SMITH DE; HAYMET ADJ
      FREE-ENERGY, ENTROPY, AND INTERNAL ENERGY OF HYDROPHOBIC INTERACTIONS- COMPUTER-SIMULATIONS

      The Journal of chemical physics


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 21/10/20 alle ore 15:47:29