메뉴 건너뛰기




Volumn 7, Issue C, 1999, Pages 431-469

Chapter 11 Ab initio and molecular dynamics studies of cation-water interactions

Author keywords

[No Author keywords available]

Indexed keywords


EID: 77956673880     PISSN: 13807323     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S1380-7323(99)80044-2     Document Type: Article
Times cited : (7)

References (92)
  • 3
    • 0042041206 scopus 로고
    • UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
    • Rappe A.K., Casewit C.J., Colwell K.S., Goddard W.A., and Skiff W.M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 114 (1992) 10024-10035
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 10024-10035
    • Rappe, A.K.1    Casewit, C.J.2    Colwell, K.S.3    Goddard, W.A.4    Skiff, W.M.5
  • 4
    • 0010264774 scopus 로고
    • Study of the Structure of Molecular Complexes. I. Energy Surface of a Water Molecule in the Field of a Lithium Positive Ion
    • Clementi E., and Popkie H. Study of the Structure of Molecular Complexes. I. Energy Surface of a Water Molecule in the Field of a Lithium Positive Ion. J. Chem. Phys. 57 (1972) 1077-1094
    • (1972) J. Chem. Phys. , vol.57 , pp. 1077-1094
    • Clementi, E.1    Popkie, H.2
  • 6
    • 36849107307 scopus 로고
    • Study of the structure of molecular complexes. II. Energy surfaces for a water molecule in the field of a sodium or potassium cation
    • Kistenmacher H., Popkie H., and Clementi E. Study of the structure of molecular complexes. II. Energy surfaces for a water molecule in the field of a sodium or potassium cation. J. Chem. Phys. 58 (1973) 1689-1699
    • (1973) J. Chem. Phys. , vol.58 , pp. 1689-1699
    • Kistenmacher, H.1    Popkie, H.2    Clementi, E.3
  • 7
    • 51149211046 scopus 로고
    • Study of the structure of molecular complexes. III. Energy surface of a water molecule in the field of a fluorine or chlorine anion
    • Kistenmacher H., Popkie H., and Clementi E. Study of the structure of molecular complexes. III. Energy surface of a water molecule in the field of a fluorine or chlorine anion. J. Chem. Phys. 58 (1973) 5627-5638
    • (1973) J. Chem. Phys. , vol.58 , pp. 5627-5638
    • Kistenmacher, H.1    Popkie, H.2    Clementi, E.3
  • 8
    • 0001091079 scopus 로고
    • Monte Carlo study of free energy of hydration for Li+, Na+, K+, F-, and Cl- with ab initio potentials
    • Migliore M., Corongiu G., Clementi E., and Lie G.C. Monte Carlo study of free energy of hydration for Li+, Na+, K+, F-, and Cl- with ab initio potentials. J. Chem. Phys. 88 (1988) 7766-7771
    • (1988) J. Chem. Phys. , vol.88 , pp. 7766-7771
    • Migliore, M.1    Corongiu, G.2    Clementi, E.3    Lie, G.C.4
  • 9
    • 36849122972 scopus 로고
    • High-temperature equation of state by a perturbation method. I. Nonpolar gases
    • Zwanzig R.W. High-temperature equation of state by a perturbation method. I. Nonpolar gases. J. Chem. Phys. 22 (1954) 1420-1426
    • (1954) J. Chem. Phys. , vol.22 , pp. 1420-1426
    • Zwanzig, R.W.1
  • 10
  • 11
    • 0000255696 scopus 로고
    • Density Functional Study of Short-Range Interaction Forces between Ions and Water Molecules
    • Combariza J.E., and Kestner N.R. Density Functional Study of Short-Range Interaction Forces between Ions and Water Molecules. J. Phys. Chem. 99 (1995) 2717-2723
    • (1995) J. Phys. Chem. , vol.99 , pp. 2717-2723
    • Combariza, J.E.1    Kestner, N.R.2
  • 12
    • 0031646313 scopus 로고    scopus 로고
    • Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory
    • Pavlov M., Siegbahn P.E.M., and Sandstrom M. Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory. J. Phys. Chem. A 102 (1998) 219-228
    • (1998) J. Phys. Chem. A , vol.102 , pp. 219-228
    • Pavlov, M.1    Siegbahn, P.E.M.2    Sandstrom, M.3
  • 13
    • 0030103521 scopus 로고    scopus 로고
    • n Clusters for Alkaline Earth Metals M=Mg, Ca, Sr, Ba, and Ra
    • n Clusters for Alkaline Earth Metals M=Mg, Ca, Sr, Ba, and Ra. J. Phys. Chem. 100 (1996) 4790-4797
    • (1996) J. Phys. Chem. , vol.100 , pp. 4790-4797
    • Glendening, E.D.1    Feller, D.2
  • 14
    • 0000716503 scopus 로고    scopus 로고
    • Ab initio pair potential parameter set for the interaction of a rigid and a flexible water model and the complete series of the halides and alkali cations
    • Toth G. Ab initio pair potential parameter set for the interaction of a rigid and a flexible water model and the complete series of the halides and alkali cations. J. Chem. Phys. 105 (1996) 5518-5524
    • (1996) J. Chem. Phys. , vol.105 , pp. 5518-5524
    • Toth, G.1
  • 15
    • 0004016501 scopus 로고
    • Comparisons of simple potential functions for simulating liquid water
    • Jorgensen W.L., Chandrasekhar J., and Madura J.D. Comparisons of simple potential functions for simulating liquid water. J. Chem. Phys. 79 (1983) 926-935
    • (1983) J. Chem. Phys. , vol.79 , pp. 926-935
    • Jorgensen, W.L.1    Chandrasekhar, J.2    Madura, J.D.3
  • 16
    • 0008025420 scopus 로고
    • CI study of the water dimer potential surface
    • Matsuoka O., Clementi E., and Yoshimine M. CI study of the water dimer potential surface. J. Chem. Phys. 64 (1976) 1351-1361
    • (1976) J. Chem. Phys. , vol.64 , pp. 1351-1361
    • Matsuoka, O.1    Clementi, E.2    Yoshimine, M.3
  • 17
    • 84961975558 scopus 로고
    • Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent
    • Floris F., Persico M., Tani A., and Tomasi J. Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent. Chem. Phys. Lett. 199 (1992) 518-524
    • (1992) Chem. Phys. Lett. , vol.199 , pp. 518-524
    • Floris, F.1    Persico, M.2    Tani, A.3    Tomasi, J.4
  • 18
    • 84962406526 scopus 로고
    • Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials
    • Floris F.M., Persico M., Tani A., and Tomasi J. Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials. Chem. Phys. Lettt. 227 (1994) 126-132
    • (1994) Chem. Phys. Lettt. , vol.227 , pp. 126-132
    • Floris, F.M.1    Persico, M.2    Tani, A.3    Tomasi, J.4
  • 19
    • 11744256643 scopus 로고
    • Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
    • Tomasi J., and Persico M. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent. Chem. Rev. 94 (1994) 2027-2094
    • (1994) Chem. Rev. , vol.94 , pp. 2027-2094
    • Tomasi, J.1    Persico, M.2
  • 20
    • 0142025560 scopus 로고
    • Structure and Dynamics of Hydrated Ions
    • Ohtaki H., and Radnai T. Structure and Dynamics of Hydrated Ions. Chem. Rev. 93 (1993) 1157-1204
    • (1993) Chem. Rev. , vol.93 , pp. 1157-1204
    • Ohtaki, H.1    Radnai, T.2
  • 24
    • 0344341365 scopus 로고
    • Water-water and water-ion potential functions including terms for many body effects
    • Lybrand T.P., and Kollman P.A. Water-water and water-ion potential functions including terms for many body effects. J. Chem. Phys. 83 (1985) 2923-2933
    • (1985) J. Chem. Phys. , vol.83 , pp. 2923-2933
    • Lybrand, T.P.1    Kollman, P.A.2
  • 27
    • 0028499925 scopus 로고
    • Molecular simulation study of solvation structure in supercritical aqueous solutions
    • Cummings P.T., Chialvo A.A., and Cochran H.D. Molecular simulation study of solvation structure in supercritical aqueous solutions. Chem. Eng. Sci. 49 (1994) 2735-2748
    • (1994) Chem. Eng. Sci. , vol.49 , pp. 2735-2748
    • Cummings, P.T.1    Chialvo, A.A.2    Cochran, H.D.3
  • 29
    • 33748669283 scopus 로고    scopus 로고
    • Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water: I. Ion Solvation
    • Balbuena P.B., Johnston K.P., and Rossky P.J. Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water: I. Ion Solvation. J. Phys. Chem. 100 (1996) 2706-2715
    • (1996) J. Phys. Chem. , vol.100 , pp. 2706-2715
    • Balbuena, P.B.1    Johnston, K.P.2    Rossky, P.J.3
  • 30
    • 0029885275 scopus 로고    scopus 로고
    • Continuum Electrostatics Model for Ion Solvation and Relative Acidity of HCl in Supercritical Water
    • Johnston K.P., Bennett G.E., Balbuena P.B., and Rossky P.J. Continuum Electrostatics Model for Ion Solvation and Relative Acidity of HCl in Supercritical Water. J. Am. Chem. Soc. 118 (1996) 6746-6752
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 6746-6752
    • Johnston, K.P.1    Bennett, G.E.2    Balbuena, P.B.3    Rossky, P.J.4
  • 31
    • 0028499755 scopus 로고
    • Ion association and liquid structure in supercritical water solutions of sodium chloride: a microscopic view from molecular dynamics simulations
    • Cui S.T., and Harris J.G. Ion association and liquid structure in supercritical water solutions of sodium chloride: a microscopic view from molecular dynamics simulations. Chem. Eng. Sci. 49 (1994) 2749-2763
    • (1994) Chem. Eng. Sci. , vol.49 , pp. 2749-2763
    • Cui, S.T.1    Harris, J.G.2
  • 33
    • 0000654866 scopus 로고    scopus 로고
    • Aqueous Ion Transport Properties and Water Reorientation Dynamics from Ambient to Supercritical Conditions
    • Balbuena P.B., Johnston K.P., Rossky P.J., and Hyun J.K. Aqueous Ion Transport Properties and Water Reorientation Dynamics from Ambient to Supercritical Conditions. J. Phys. Chem. B 102 (1998) 3806-3814
    • (1998) J. Phys. Chem. B , vol.102 , pp. 3806-3814
    • Balbuena, P.B.1    Johnston, K.P.2    Rossky, P.J.3    Hyun, J.K.4
  • 34
    • 0000257331 scopus 로고
    • - ion pair in supercritical water
    • - ion pair in supercritical water. J. Phys. Chem. 98 (1994) 6049-6053
    • (1994) J. Phys. Chem. , vol.98 , pp. 6049-6053
    • Gao, J.1
  • 35
    • 0029275173 scopus 로고
    • The structure and phase equilibria of salt-water solution at supercritical conditions
    • Cui S.T., and Harris J.G. The structure and phase equilibria of salt-water solution at supercritical conditions. Int. J. Thermophys. 16 (1995) 493
    • (1995) Int. J. Thermophys. , vol.16 , pp. 493
    • Cui, S.T.1    Harris, J.G.2
  • 36
    • 0346751196 scopus 로고
    • Molecular simulation of a chemical reaction in supercritical water
    • Balbuena P.B., Johnston K.P., and Rossky P.J. Molecular simulation of a chemical reaction in supercritical water. J. Am. Chem. Soc. 116 (1994) 2689-2690
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 2689-2690
    • Balbuena, P.B.1    Johnston, K.P.2    Rossky, P.J.3
  • 38
    • 0000287375 scopus 로고    scopus 로고
    • Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water: II. Relative Acidity of HCl
    • Balbuena P.B., Johnston K.P., and Rossky P.J. Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water: II. Relative Acidity of HCl. J. Phys. Chem. 100 (1996) 2716-2722
    • (1996) J. Phys. Chem. , vol.100 , pp. 2716-2722
    • Balbuena, P.B.1    Johnston, K.P.2    Rossky, P.J.3
  • 39
    • 0001290292 scopus 로고
    • Supercritical hydration of organic compounds. The potential of mean force for benzene dimer in supercritical water
    • Gao J. Supercritical hydration of organic compounds. The potential of mean force for benzene dimer in supercritical water. J. Am. Chem. Soc. 115 (1993) 6893-6895
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 6893-6895
    • Gao, J.1
  • 40
    • 0027723541 scopus 로고
    • The interatomic structure of water at supercritical temperatures
    • Postorino P., Tromp R.H., Ricci M.-A., Soper A.K., and Neilson G.W. The interatomic structure of water at supercritical temperatures. Nature 366 (1993) 668-670
    • (1993) Nature , vol.366 , pp. 668-670
    • Postorino, P.1    Tromp, R.H.2    Ricci, M.-A.3    Soper, A.K.4    Neilson, G.W.5
  • 42
    • 0000464739 scopus 로고
    • Hydrogen bonding in supercritical water
    • Chialvo A.A., and Cummings P.T. Hydrogen bonding in supercritical water. J. Chem. Phys. 101 (1994) 4466-4469
    • (1994) J. Chem. Phys. , vol.101 , pp. 4466-4469
    • Chialvo, A.A.1    Cummings, P.T.2
  • 43
    • 77956703348 scopus 로고
    • An Introduction to Density Functional Theory in Chemistry
    • Seminario J.M., and Politzer P. (Eds), Elsevier Science, Amsterdam
    • Seminario J.M. An Introduction to Density Functional Theory in Chemistry. In: Seminario J.M., and Politzer P. (Eds). Modern Density Functional Theory: a Tool for Chemistry (1995), Elsevier Science, Amsterdam
    • (1995) Modern Density Functional Theory: a Tool for Chemistry
    • Seminario, J.M.1
  • 48
    • 0000857501 scopus 로고    scopus 로고
    • Hybrid schemes combining the Hartree-Fock method and density functional theory: Underlying formalism and properties of correlation functionals
    • Garling A., and Levy M. Hybrid schemes combining the Hartree-Fock method and density functional theory: Underlying formalism and properties of correlation functionals. J. Chem. Phys. 106 (1997) 2675-2680
    • (1997) J. Chem. Phys. , vol.106 , pp. 2675-2680
    • Garling, A.1    Levy, M.2
  • 50
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchanges
    • Becke A.D. Density-functional thermochemistry. III. The role of exact exchanges. J. Chem. Phys. 98 (1993) 5648-5652
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 51
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation energy
    • Perdew J.P., and Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45 (1992) 13244-13249
    • (1992) Phys. Rev. B , vol.45 , pp. 13244-13249
    • Perdew, J.P.1    Wang, Y.2
  • 52
    • 23244460838 scopus 로고
    • Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation for exchange and correlation
    • Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46 (1992) 6671-6687
    • (1992) Phys. Rev. B , vol.46 , pp. 6671-6687
    • Perdew, J.P.1    Chevary, J.A.2    Vosko, S.H.3    Jackson, K.A.4    Pederson, M.R.5    Singh, D.J.6    Fiolhais, C.7
  • 53
    • 0002851019 scopus 로고
    • Unified theory of exchange and correlation beyond the local density approximation
    • Ziesche P., and Eschrig H. (Eds), Akademie Verlag, Berlin
    • Perdew J.P. Unified theory of exchange and correlation beyond the local density approximation. In: Ziesche P., and Eschrig H. (Eds). Electronic Structure of Solids (1991), Akademie Verlag, Berlin
    • (1991) Electronic Structure of Solids
    • Perdew, J.P.1
  • 54
    • 0001591729 scopus 로고
    • Intermolecular potentials and the simulation of liquid water
    • McDonald I.R., and Klein M.L. Intermolecular potentials and the simulation of liquid water. J. Chem. Phys. 68 (1978) 4875-4877
    • (1978) J. Chem. Phys. , vol.68 , pp. 4875-4877
    • McDonald, I.R.1    Klein, M.L.2
  • 55
    • 0041401966 scopus 로고
    • Gaussian-2 theory for molecular energies of first- and second- row compounds.
    • Curtiss L.A., Raghavachari K., Trucks G.W., and Pople J.A. Gaussian-2 theory for molecular energies of first- and second- row compounds. J. Chem. Phys. 94 (1991) 7221-7230
    • (1991) J. Chem. Phys. , vol.94 , pp. 7221-7230
    • Curtiss, L.A.1    Raghavachari, K.2    Trucks, G.W.3    Pople, J.A.4
  • 56
    • 0003998388 scopus 로고    scopus 로고
    • Lide D.R. (Ed), CRC Press, Boca Raton
    • In: Lide D.R. (Ed). Handbook of Chemistry and Physics (1997), CRC Press, Boca Raton
    • (1997) Handbook of Chemistry and Physics
  • 57
    • 4444340929 scopus 로고
    • Rotation-Vibration Spectra of Deuterated Water Vapor
    • Benedict W.S., Gailar N., and Plyler E.K. Rotation-Vibration Spectra of Deuterated Water Vapor. J. Chem. Phys. 24 (1956) 1139-1165
    • (1956) J. Chem. Phys. , vol.24 , pp. 1139-1165
    • Benedict, W.S.1    Gailar, N.2    Plyler, E.K.3
  • 59
    • 0031549627 scopus 로고    scopus 로고
    • Ion Solvation in Supercritical Water Based on an Adsorption Analogy
    • Flanagin L.W., Balbuena P.B., Johnston K.P., and Rossky P.J. Ion Solvation in Supercritical Water Based on an Adsorption Analogy. J. Phys. Chem. 101 (1997) 7998-8005
    • (1997) J. Phys. Chem. , vol.101 , pp. 7998-8005
    • Flanagin, L.W.1    Balbuena, P.B.2    Johnston, K.P.3    Rossky, P.J.4
  • 60
    • 0000372348 scopus 로고
    • A Microdynamics Model of Electrolyte Solutions as Derived from Nuclear Magnetic Relaxation and Self-Diffusion Data
    • Endom L., Hertz H.G., Thul B., and Zeidler M.D. A Microdynamics Model of Electrolyte Solutions as Derived from Nuclear Magnetic Relaxation and Self-Diffusion Data. Ber. Bunsenges. Phys. Chem. 71 (1967) 1008-1031
    • (1967) Ber. Bunsenges. Phys. Chem. , vol.71 , pp. 1008-1031
    • Endom, L.1    Hertz, H.G.2    Thul, B.3    Zeidler, M.D.4
  • 61
    • 0001160707 scopus 로고
    • On the negative Hydration. A Nuclear Magnetic Relaxation Study
    • Engel G., and Hertz H.G. On the negative Hydration. A Nuclear Magnetic Relaxation Study. Ber. Bunsenges. Phys. Chem. 72 (1968) 808-834
    • (1968) Ber. Bunsenges. Phys. Chem. , vol.72 , pp. 808-834
    • Engel, G.1    Hertz, H.G.2
  • 62
    • 0001252040 scopus 로고
    • - by Water and the Hydrogen Halides. Effects of Acidity
    • - by Water and the Hydrogen Halides. Effects of Acidity. J. Phys. Chem. 74 (1970) 1483
    • (1970) J. Phys. Chem. , vol.74 , pp. 1483
    • Arshadi, M.1    Kebarle, P.2
  • 66
    • 33751392301 scopus 로고
    • Theoretical ab Initio SCF Study of Binding Energies and Ligand Field Effects for the Hexahydrated Divalent Ions of the First-row Transition Metals
    • Akesson R., Pettersson L.G.M., Sandstrom M., Siegbahn P.E.M., and Wahlgren U. Theoretical ab Initio SCF Study of Binding Energies and Ligand Field Effects for the Hexahydrated Divalent Ions of the First-row Transition Metals. J. Phys. Chem. 96 (1992) 10773-10779
    • (1992) J. Phys. Chem. , vol.96 , pp. 10773-10779
    • Akesson, R.1    Pettersson, L.G.M.2    Sandstrom, M.3    Siegbahn, P.E.M.4    Wahlgren, U.5
  • 67
    • 0001386042 scopus 로고
    • Study of the structure of molecular complexes. XVI. Doubly charged cations interacting with water.
    • Corongiu G., and Clementi E. Study of the structure of molecular complexes. XVI. Doubly charged cations interacting with water. J. Chem. Phys. 69 (1978) 4885-4887
    • (1978) J. Chem. Phys. , vol.69 , pp. 4885-4887
    • Corongiu, G.1    Clementi, E.2
  • 68
    • 36549091825 scopus 로고
    • Nonadditivity of ab initio pair potentials for molecular dynamics of multivalent transition metal ions in water
    • Curtiss L.A., Halley J.W., Hautman J., and Rahman A. Nonadditivity of ab initio pair potentials for molecular dynamics of multivalent transition metal ions in water. J. Chem. Phys. 86 (1987) 2319-2327
    • (1987) J. Chem. Phys. , vol.86 , pp. 2319-2327
    • Curtiss, L.A.1    Halley, J.W.2    Hautman, J.3    Rahman, A.4
  • 69
    • 84962463246 scopus 로고
    • Charge transfer and curve crossings in the [BeH2O]2+ system
    • Cossi M., and Persico M. Charge transfer and curve crossings in the [BeH2O]2+ system. Theor. Chim. Acta 81 (1991) 157-168
    • (1991) Theor. Chim. Acta , vol.81 , pp. 157-168
    • Cossi, M.1    Persico, M.2
  • 71
    • 0031161906 scopus 로고    scopus 로고
    • Interaction of Al3+ in water from first principles calculations
    • Wasserman E., Rustad J.R., and Xantheas S.S. Interaction of Al3+ in water from first principles calculations. J. Chem. Phys. 106 (1997) 9769-9780
    • (1997) J. Chem. Phys. , vol.106 , pp. 9769-9780
    • Wasserman, E.1    Rustad, J.R.2    Xantheas, S.S.3
  • 72
    • 0001432987 scopus 로고
    • Ion thermochemistry and solvation from gas phase ion equilibria
    • Kebarle P. Ion thermochemistry and solvation from gas phase ion equilibria. Ann. Rev. Phys. Chem. 28 (1977) 445-476
    • (1977) Ann. Rev. Phys. Chem. , vol.28 , pp. 445-476
    • Kebarle, P.1
  • 73
    • 84962373613 scopus 로고
    • Free energies and structures of hydrated cations, based on effective pair potentials
    • Floris F., Persico M., Tani A., and Tomasi J. Free energies and structures of hydrated cations, based on effective pair potentials. Chem. Phys. 195 (1995) 207-220
    • (1995) Chem. Phys. , vol.195 , pp. 207-220
    • Floris, F.1    Persico, M.2    Tani, A.3    Tomasi, J.4
  • 75
    • 0000638649 scopus 로고
    • Ligand Field Effects in the Hydrated Divalent and Trivalent Metal Ions of the First and Second Transition Periods
    • Akesson R., Pettersson L.G.M., Sandstrom M., and Wahlgren U. Ligand Field Effects in the Hydrated Divalent and Trivalent Metal Ions of the First and Second Transition Periods. J. Am. Chem. Soc. 116 (1994) 8691-8704
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 8691-8704
    • Akesson, R.1    Pettersson, L.G.M.2    Sandstrom, M.3    Wahlgren, U.4
  • 76
    • 0001622409 scopus 로고
    • Effect of the Solvent Reaction Field on the Geometrical Structures of Hexahydrate Metallic Cations
    • Sanchez-Marcos E., Pappalardo R.R., and Rinaldi D. Effect of the Solvent Reaction Field on the Geometrical Structures of Hexahydrate Metallic Cations. J. Phys. Chem. 95 (1991) 8928-8932
    • (1991) J. Phys. Chem. , vol.95 , pp. 8928-8932
    • Sanchez-Marcos, E.1    Pappalardo, R.R.2    Rinaldi, D.3
  • 77
    • 0001183092 scopus 로고
    • Theoretical Study on Water-Exchange Reactions of the Divalent and Trivalent Metal Ions of the First Transition Period
    • Akesson R., Pettersson L.G.M., Sandstrom M., and Wahlgren U. Theoretical Study on Water-Exchange Reactions of the Divalent and Trivalent Metal Ions of the First Transition Period. J. Am. Chem. Soc. 116 (1994) 8705-8713
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 8705-8713
    • Akesson, R.1    Pettersson, L.G.M.2    Sandstrom, M.3    Wahlgren, U.4
  • 79
    • 11944275655 scopus 로고
    • A Free Energy Perturbation Study of Solvation in Methanol and Dimethyl Sulfoxide
    • Rao B.G., and Singh U.C. A Free Energy Perturbation Study of Solvation in Methanol and Dimethyl Sulfoxide. J. Am. Chem. Soc. 112 (1990) 3803-3811
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 3803-3811
    • Rao, B.G.1    Singh, U.C.2
  • 80
    • 0344796204 scopus 로고
    • Ion-Water Interaction Potentials Derived from Energy Perturbation Simulations
    • Aqvist J. Ion-Water Interaction Potentials Derived from Energy Perturbation Simulations. J. Phys. Chem. 94 (1990) 8021-8024
    • (1990) J. Phys. Chem. , vol.94 , pp. 8021-8024
    • Aqvist, J.1
  • 81
    • 4243992753 scopus 로고
    • Application of a Universal Force Field to Metal Complexes
    • Rappe A.K., Colwell K.S., and Casewit C.J. Application of a Universal Force Field to Metal Complexes. Inorg. Chem. 32 (1993) 3438-3450
    • (1993) Inorg. Chem. , vol.32 , pp. 3438-3450
    • Rappe, A.K.1    Colwell, K.S.2    Casewit, C.J.3
  • 82
    • 0002502155 scopus 로고
    • Molecular dynamics simulations of water with Ewald summation for the long range electrostatic interactions
    • Belhadj M., Alper H.E., and Levy R.M. Molecular dynamics simulations of water with Ewald summation for the long range electrostatic interactions. Chem. Phys. Lett. 179 (1991) 13-20
    • (1991) Chem. Phys. Lett. , vol.179 , pp. 13-20
    • Belhadj, M.1    Alper, H.E.2    Levy, R.M.3
  • 83
    • 0001786236 scopus 로고
    • Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants
    • de Leeuw S.W., Perram J.W., and Smith E.R. Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants. Proc. R. Soc. Lond. A 373 (1980) 27-56
    • (1980) Proc. R. Soc. Lond. , vol.A 373 , pp. 27-56
    • de Leeuw, S.W.1    Perram, J.W.2    Smith, E.R.3
  • 84
    • 77956692872 scopus 로고    scopus 로고
    • Diffusion Coefficients in Subcritical and Supercritical Water
    • The University of Texas at Austin
    • Goemans M. Diffusion Coefficients in Subcritical and Supercritical Water. Ph.D. Dissertation (1996), The University of Texas at Austin
    • (1996) Ph.D. Dissertation
    • Goemans, M.1
  • 85
    • 0000876168 scopus 로고
    • Calculation of the Transport Properties of Aqueous Species at Pressures to 5 kB and Temperatures to 1000 C
    • Oelkers E.H., and Helgeson H.C. Calculation of the Transport Properties of Aqueous Species at Pressures to 5 kB and Temperatures to 1000 C. J. Sol. Chem. 18 (1989) 601-640
    • (1989) J. Sol. Chem. , vol.18 , pp. 601-640
    • Oelkers, E.H.1    Helgeson, H.C.2
  • 86
    • 0003930168 scopus 로고
    • John Wiley and Sons, Chichester, UK
    • Marcus Y. Ion Solvation (1985), John Wiley and Sons, Chichester, UK
    • (1985) Ion Solvation
    • Marcus, Y.1
  • 87
    • 33845551710 scopus 로고
    • Hydration and mobility of ions in solution
    • Impey R.W., Madden P.A., and McDonald I.R. Hydration and mobility of ions in solution. J. Phys. Chem. 87 (1983) 5071-5083
    • (1983) J. Phys. Chem. , vol.87 , pp. 5071-5083
    • Impey, R.W.1    Madden, P.A.2    McDonald, I.R.3
  • 90
    • 0001321454 scopus 로고
    • Molecular Dynamics Simulation of Single Ions in Aqueous Solutions: Effects of the Flexibility of the Water Molecules
    • Guardia E., and Padró J.A. Molecular Dynamics Simulation of Single Ions in Aqueous Solutions: Effects of the Flexibility of the Water Molecules. J. Phys. Chem. 94 (1990) 6049-6055
    • (1990) J. Phys. Chem. , vol.94 , pp. 6049-6055
    • Guardia, E.1    Padró, J.A.2
  • 91
    • 77956706857 scopus 로고    scopus 로고
    • Structure and Dynamics of Electrolyte Solutions from Ambient to Supercritical Conditions: Effects on Solvation Properties and Chemical Reactions
    • University of Texas at Austin
    • Balbuena P.B. Structure and Dynamics of Electrolyte Solutions from Ambient to Supercritical Conditions: Effects on Solvation Properties and Chemical Reactions. Ph. D. Dissertation (1996), University of Texas at Austin
    • (1996) Ph. D. Dissertation
    • Balbuena, P.B.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.