Theory of Molecular Liquids
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[1] Fumio Hirata,et al. A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations , 1993 .
[2] Orlando Tapia,et al. Solvent effects and chemical reactivity , 2002 .
[3] I. R. Mcdonald,et al. Theory of simple liquids , 1998 .
[4] M. B. Pinto,et al. Optimized δ expansion for relativistic nuclear models , 1997, nucl-th/9709049.
[5] J. Prausnitz,et al. Perturbed hard chain theory for fluid mixtures: Thermodynamic properties for mixtures in natural gas and petroleum technology , 1978 .
[6] M. Tachiya. Relation between the electron-transfer rate and the free energy change of reaction , 1989 .
[7] Peter T. Cummings,et al. Molecular simulation of water along the liquid–vapor coexistence curve from 25 °C to the critical point , 1990 .
[8] L. Paquette,et al. Claisen rearrangement of 6-alkenyl-2-methylenetetrahydropyrans. A new approach to annulated 4-cyclooctenones and a stereospecific synthesis of precapnelladiene , 1984 .
[9] K. E. Starling,et al. Equation of State for Nonattracting Rigid Spheres , 1969 .
[10] H. Eyring,et al. Statistical mechanics and dynamics , 1964 .
[11] P. Rossky,et al. Evaluation of Reaction Free Energy Surfaces in Aqueous Solution: An Integral Equation Approach , 1984 .
[12] F. Hirata,et al. Solvent effect on the nuclear magnetic shielding: ab initio study by the combined reference interaction site model and electronic structure theories , 2001 .
[13] W. L. Jorgensen,et al. An improved intermolecular potential function for simulations of liquid hydrogen fluoride , 1984 .
[14] Fumio Hirata,et al. Analytical energy gradient for the reference interaction site model multiconfigurational self‐consistent‐field method: Application to 1,2‐difluoroethylene in aqueous solution , 1996 .
[15] David Chandler,et al. Free energy functions in the extended RISM approximation , 1985 .
[16] H. Friedman,et al. Series solution of the HNC and PY equations: The simple chain recursion way , 1978 .
[17] David Chandler,et al. Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids , 1972 .
[18] Fumio Hirata,et al. TOWARDS A MOLECULAR THEORY FOR THE VAN DER WAALS–MAXWELL DESCRIPTION OF FLUID PHASE TRANSITIONS , 2002 .
[19] F. Hirata,et al. Solvation dynamics of benzonitrile excited state in polar solvents: A time-dependent reference interaction site model self-consistent field approach , 1999 .
[20] F. Hirata,et al. Interaction-site-model description of collective excitations in liquid water. I: Theoretical study , 1999 .
[21] Ashcroft,et al. Critical behavior of the hypernetted-chain equation. , 1987, Physical review. A, General physics.
[22] Fumio Hirata,et al. Chemical Processes in Solution Studied by an Integral Equation Theory of Molecular Liquids. , 1998 .
[23] Rudolph A. Marcus,et al. On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I , 1956 .
[24] B. Smit,et al. Molecular simulations of the vapour-liquid coexistence curve of methanol , 1995 .
[25] A. Schlijper,et al. Singularities in the consistent hypernetted chain approximation , 1994 .
[26] Wilfred F. van Gunsteren,et al. A Force Field for Liquid Dimethyl Sulfoxide and Physical Properties of Liquid Dimethyl Sulfoxide Calculated Using Molecular Dynamics Simulation , 1995 .
[27] Tohru Morita,et al. A New Approach to the Theory of Classical Fluids. I , 1960 .
[28] A. Harvey. Phase equilibria and critical lines in model water/salt mixtures , 1991 .
[29] S. Lvov,et al. A global phase diagram for the ion-dipole model in the mean spherical approximation , 1998 .
[30] H. Friedman,et al. Integral Equation Methods in the Computation of Equilibrium Properties of Ionic Solutions , 1968 .
[31] Ashcroft,et al. Critical behavior of modified hypernetted-chain equations. II. Nonuniversal quantities. , 1987, Physical review. A, General physics.
[32] Fumio Hirata,et al. Theoretical study for water structure at highly ordered surface: Effect of surface structure , 1998 .
[34] R. Balescu. Equilibrium and Nonequilibrium Statistical Mechanics , 1991 .
[35] B. Honig,et al. Calculation of electrostatic potentials in an enzyme active site , 1987, Nature.
[36] F. Hirata,et al. Ion Hydration: Thermodynamic and Structural Analysis with an Integral Equation Theory of Liquids , 1997 .
[37] I. Prigogine,et al. The molecular theory of solutions , 1957 .
[38] F. Hirata,et al. Solvent Effects on a Diels−Alder Reaction in Supercritical Water: RISM-SCF Study , 2000 .
[39] K. D. Collins. Sticky ions in biological systems. , 1995, Proceedings of the National Academy of Sciences of the United States of America.
[40] Fumio Hirata,et al. Structure of tert-Butyl Alcohol−Water Mixtures Studied by the RISM Theory , 2002 .
[41] Fumio Hirata,et al. Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model , 1999 .
[42] A. Allnatt. Integral equations in ionic solution theory , 1964 .
[43] S. Sandler,et al. The generalized van der Waals partition function. II. Application to the square-well fluid , 1985 .
[44] Wolfgang Wagner,et al. A Fundamental Equation for Water Covering the Range from the Melting Line to 1273 K at Pressures up to 25 000 MPa , 1989 .
[45] K. Arakawa,et al. The Structure Theory of Water. III. The Order-Disorder Theory , 1970 .
[46] S. Ten-no,et al. Ab initio study of water: self-consistent determination of electronic structure and liquid state properties , 1997 .
[47] B. Montgomery Pettitt,et al. Integral equation predictions of liquid state structure for waterlike intermolecular potentials , 1982 .
[48] F. Hirata. Interaction‐site representation of the Smoluchowski–Vlasov equation: The space–time correlation functions in a molecular liquid , 1992 .
[49] D. Ives,et al. Structure of aqueous electrolyte solutions and the hydration of ions , 1965 .
[50] H. C. Longuet-Higgins,et al. A rigid sphere model for the melting of argon , 1964 .
[51] Fumio Hirata,et al. An extended rism equation for molecular polar fluids , 1981 .
[52] D. Powell,et al. ASYMMETRIC MEMORY AT LABILE, STEREOGENIC BORON : ENOLATE ALKYLATION OF OXAZABOROLIDINONES , 1999 .
[53] S. Sandler,et al. Local composition model for chainlike molecules: A new simplified version of the perturbed hard chain theory , 1986 .
[54] Fumio Hirata,et al. First-principles realization of a van der Waals–Maxwell theory for water , 2001 .
[55] J. Lebowitz,et al. Mean Spherical Model Integral Equation for Charged Hard Spheres I. Method of Solution , 1972 .
[56] W. L. Jorgensen. Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water , 2002 .
[57] Henry S. Frank,et al. Ion-solvent interaction. Structural aspects of ion-solvent interaction in aqueous solutions: a suggested picture of water structure , 1957 .
[58] T. Ichiye,et al. Accurate integral equation theory for the central force model of liquid water and ionic solutions , 1988 .
[59] A. Ben-Naim. Application of an Approximate Percus-Yevick Equation for Liquid Water , 1970 .
[60] J. Prausnitz,et al. Perturbed hard-chain theory: An equation of state for fluids containing small or large molecules , 1975 .
[61] R. Levy,et al. Viewing the born model for ion hydration through a microscope , 1988 .
[62] J. D. Bernal,et al. A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions , 1933 .
[63] D. Blankschtein,et al. Application of integral equation theories to predict the structure, thermodynamics, and phase-behavior of water , 1995 .
[64] L. L. Lee. Hard sphere properties obtained from a consistent closure , 1999 .
[65] Fumio Hirata,et al. Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density , 1999 .
[66] Masahiro Kinoshita,et al. Theoretical study for partial molar volume of amino acids in aqueous solution: Implication of ideal fluctuation volume , 2000 .
[67] Benoît Roux,et al. Solvation thermodynamics: An approach from analytic temperature derivatives , 1990 .
[68] P. Rossky,et al. Generalized recursive solutions to Ornstein-Zernike integral equations , 1980 .
[69] N. Mataga,et al. Shapes of the electron-transfer rate vs energy gap relations in polar solutions , 1989 .
[70] J. Mayer. The Theory of Ionic Solutions , 1950 .
[71] R. Levy,et al. A new RISM integral equation for solvated polymers , 1987 .
[72] F. Hirata,et al. Dynamics of ions in liquid water: An interaction-site-model description , 1999 .
[73] O. Samoilov. A new approach to the study of hydration of ions in aqueous solutions , 1957 .
[74] A. Narten,et al. Neutron diffraction study of light and heavy water mixtures at 25 °C , 1982 .
[75] M. Wertheim,et al. Analytic Solution of the Percus-Yevick Equation , 1964 .
[76] K. E. Starling,et al. Intermolecular repulsions and the equation of state for fluids , 1972 .
[77] G. Zerah,et al. Self‐consistent integral equations for fluid pair distribution functions: Another attempt , 1986 .
[78] G. Patey,et al. Theoretical results for aqueous electrolytes. Ion–ion potentials of mean force and the solute‐dependent dielectric constant , 1983 .
[79] William L. Jorgensen,et al. Optimized intermolecular potential functions for liquid alcohols , 1986 .
[80] Harold A. Scheraga,et al. Structure of Water and Hydrophobic Bonding in Proteins. I. A Model for the Thermodynamic Properties of Liquid Water , 1962 .
[81] L. Reatto,et al. A crossover integral equation for the structure of simple liquids , 1984 .
[82] Harold L. Friedman. A Course in Statistical Mechanics , 1985 .
[83] K. Gubbins,et al. Thermodynamics of polyatomic fluid mixtures—I theory , 1978 .
[84] J. Arons,et al. Global phase behavior based on the simplified‐perturbed hard‐chain equation of state , 1995 .
[85] Hideki Tanaka,et al. Fluctuation, relaxations, and hydration in liquid water. Hydrogen-bond rearrangement dynamics , 1993 .
[86] Fumio Hirata,et al. RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3+CH3Cl→NH3CH3++Cl− in aqueous solution , 1999 .
[87] Walter Kauzmann,et al. The Structure and Properties of Water , 1969 .
[88] Benoît Roux,et al. Molecular basis for the Born model of ion solvation , 1990 .
[89] Yuko Okamoto,et al. First-Principle Determination of Peptide Conformations in Solvents: Combination of Monte Carlo Simulated Annealing and RISM Theory , 1998 .
[90] F. Hirata,et al. Solute-structure dependence of solvation dynamics studied by reference interaction-site model theory , 2003 .
[91] O. Redlich,et al. On the thermodynamics of solutions; an equation of state; fugacities of gaseous solutions. , 1949, Chemical reviews.
[92] M. Trebble,et al. Development of a new empirical non-cubic equation of state , 1999 .
[93] T. Straatsma,et al. THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS , 1987 .
[94] H. Friedman,et al. Surrogate Hamiltonian description of solvation dynamics. Site number density and polarization charge density formulations , 1995 .
[95] R. Scott,et al. Static properties of solutions. Van der Waals and related models for hydrocarbon mixtures , 1970 .
[96] Felix Franks,et al. Water:A Comprehensive Treatise , 1972 .
[97] M. Born. Volumen und Hydratationswärme der Ionen , 1920 .
[98] D. Visco,et al. A comparison of molecular-based models to determine vapor–liquid phase coexistence in hydrogen fluoride , 1999 .