메뉴 건너뛰기




Volumn 13, Issue , 1999, Pages 183-247

Molecular Models of Water: Derivation and Description

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0033424652     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article
Times cited : (118)

References (266)
  • 1
    • 0346735076 scopus 로고
    • A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
    • J. D. Bernal and R. H. Fowler, J. Chem. Phys., 1, 515 (1933). A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions.
    • (1933) J. Chem. Phys. , vol.1 , pp. 515
    • Bernal, J.D.1    Fowler, R.H.2
  • 2
    • 0000014013 scopus 로고
    • Monte Carlo Computer Simulation Studies of the Equilibrium Properties and Structure of Liquid Water
    • Molecular-Based Study and Prediction of Fluid Properties, J. M. Haile and G. A. Mansoori, Eds., American Chemical Society, Washington, DC
    • D. L. Beveridge, M. Mezei, P. M. Mehrotra, F. T. Marchese, G. Ravishanker, T. Vasu, and S. Swaminathan, in Molecular-Based Study and Prediction of Fluid Properties, J. M. Haile and G. A. Mansoori, Eds., Advances in Chemistry Series 204, American Chemical Society, Washington, DC, 1983, pp. 297-351. Monte Carlo Computer Simulation Studies of the Equilibrium Properties and Structure of Liquid Water.
    • (1983) Advances in Chemistry Series , vol.204 , pp. 297-351
    • Beveridge, D.L.1    Mezei, M.2    Mehrotra, P.M.3    Marchese, F.T.4    Ravishanker, G.5    Vasu, T.6    Swaminathan, S.7
  • 3
    • 0000497971 scopus 로고
    • Second Virial Coefficients of Polar Gases
    • W. H. Stockmayer, J. Chem. Phys., 9, 398 (1941). Second Virial Coefficients of Polar Gases.
    • (1941) J. Chem. Phys. , vol.9 , pp. 398
    • Stockmayer, W.H.1
  • 5
    • 21844500311 scopus 로고
    • Molecular Dynamic Study of Water Adopting a Potential Function with Explicit Atomic Dipole Moments and Anisotropic Polarizabilities
    • R-O. Åstrand, P. Linse, and G. Karlström, Chem. Phys. 191-195 (1995). Molecular Dynamic Study of Water Adopting a Potential Function with Explicit Atomic Dipole Moments and Anisotropic Polarizabilities.
    • (1995) Chem. Phys. , vol.191 , pp. 195
    • Åstrand, R.-O.1    Linse, P.2    Karlström, G.3
  • 6
    • 4243606192 scopus 로고
    • Unified Approach for Molecular Dynamics and Density-functional Theory
    • R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985). Unified Approach for Molecular Dynamics and Density-Functional Theory.
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 8
    • 33750485229 scopus 로고
    • Properties of Supercritical Water: An Ab Initio Simulation
    • E. S. Fois, M. Sprik, and M. Parrinello, Chem. Phys. Lett., 223, 411 (1994). Properties of Supercritical Water: An Ab Initio Simulation.
    • (1994) Chem. Phys. Lett. , vol.223 , pp. 411
    • Fois, E.S.1    Sprik, M.2    Parrinello, M.3
  • 9
    • 0001723472 scopus 로고    scopus 로고
    • Ab Initio Molecular Dynamics Simulation of Liquid Water: Comparison of Three Gradient-corrected Density Functions
    • M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys., 105, 1142 (1996). Ab Initio Molecular Dynamics Simulation of Liquid Water: Comparison of Three Gradient-Corrected Density Functions.
    • (1996) J. Chem. Phys. , vol.105 , pp. 1142
    • Sprik, M.1    Hutter, J.2    Parrinello, M.3
  • 11
    • 34548717559 scopus 로고
    • Phase Transition for a Hard Sphere System
    • B. J. Alder and T. E. Wainwright, J. Chem. Phys., 27, 1208 (1957). Phase Transition for a Hard Sphere System.
    • (1957) J. Chem. Phys. , vol.27 , pp. 1208
    • Alder, B.J.1    Wainwright, T.E.2
  • 12
    • 0000104017 scopus 로고
    • Structure of Water: A Monte Carlo Calculation
    • J. A. Barker and R. O. Watts, Chem. Phys. Lett., 3, 144 (1969). Structure of Water: A Monte Carlo Calculation.
    • (1969) Chem. Phys. Lett. , vol.3 , pp. 144
    • Barker, J.A.1    Watts, R.O.2
  • 13
    • 33845790250 scopus 로고
    • Molecular Dynamics Study of Liquid Water
    • A. Rahman and F. H. Stillinger, J. Chem. Phys., 55, 3336 (1971). Molecular Dynamics Study of Liquid Water.
    • (1971) J. Chem. Phys. , vol.55 , pp. 3336
    • Rahman, A.1    Stillinger, F.H.2
  • 17
    • 25744436349 scopus 로고    scopus 로고
    • Cambridge University Press, Cambridge
    • F. Franks, Ed., Water Science Reviews, Cambridge University Press, Cambridge, Vol. 1-5, 1985-1989.
    • Water Science Reviews , vol.1-5 , pp. 1985-1989
    • Franks, F.1
  • 19
    • 0002208228 scopus 로고
    • The Water Dimer Potential Surface
    • F. Franks, Ed., Cambridge University Press, Cambridge
    • J. L. Finney, J. E. Quinn, and J. O. Baum, in Water Science Reviews. F. Franks, Ed., Cambridge University Press, Cambridge, 1985, Vol. 1, pp. 93-170. The Water Dimer Potential Surface.
    • (1985) Water Science Reviews , vol.1 , pp. 93-170
    • Finney, J.L.1    Quinn, J.E.2    Baum, J.O.3
  • 20
    • 0040603414 scopus 로고
    • Computer Simulation of Hydrogen-bonding Liquids
    • B. M. Ladanyi and M. S. Skaf, Annu. Rev. Phys. Chem., 44, 335 (1993). Computer Simulation of Hydrogen-Bonding Liquids.
    • (1993) Annu. Rev. Phys. Chem. , vol.44 , pp. 335
    • Ladanyi, B.M.1    Skaf, M.S.2
  • 24
    • 84943840245 scopus 로고
    • Towards an Accurate Intermolecular Potential for Water
    • C. Millot and A. J. Stone, Mol. Phys., 77, 439 (1992). Towards an Accurate Intermolecular Potential for Water.
    • (1992) Mol. Phys. , vol.77 , pp. 439
    • Millot, C.1    Stone, A.J.2
  • 26
    • 0041339018 scopus 로고
    • Charges, Repulsions and Cooperativity in Water Potentials
    • J. L. Finney, Chem. Scripta, 29A, 123 (1989). Charges, Repulsions and Cooperativity in Water Potentials.
    • (1989) Chem. Scripta , vol.29 A , pp. 123
    • Finney, J.L.1
  • 27
    • 0000576658 scopus 로고    scopus 로고
    • The Calculation of the Viscosity from the Autocorrelation Function Using Molecular and Atomic Stress Tensors
    • S. T. Cui, P. T. Cummings, and H. D. Cochran, Mol. Phys., 88, 1657 (1996). The Calculation of the Viscosity from the Autocorrelation Function Using Molecular and Atomic Stress Tensors.
    • (1996) Mol. Phys. , vol.88 , pp. 1657
    • Cui, S.T.1    Cummings, P.T.2    Cochran, H.D.3
  • 28
    • 0000359236 scopus 로고    scopus 로고
    • Shear Viscosity of Polar Fluids: Molecular Dynamics Calculations of Water
    • S. Balasubramanian, C. J. Mundy, and M. L. Klein, J. Chem. Phys., 105, 11190 (1996). Shear Viscosity of Polar Fluids: Molecular Dynamics Calculations of Water.
    • (1996) J. Chem. Phys. , vol.105 , pp. 11190
    • Balasubramanian, S.1    Mundy, C.J.2    Klein, M.L.3
  • 29
    • 0001776630 scopus 로고
    • Transport Coefficients from Dissipation in a Canonical Ensemble
    • E. Helfand, Phys. Rev., 119, 1 (1960). Transport Coefficients From Dissipation in a Canonical Ensemble.
    • (1960) Phys. Rev. , vol.119 , pp. 1
    • Helfand, E.1
  • 31
    • 0002636050 scopus 로고
    • Dielectric Properties
    • F. Franks, Ed., Plenum Press, New York
    • J. B. Hasted, in Water, A Comprehensive Treatise, F. Franks, Ed., Plenum Press, New York, 1973, Vol. 2, pp. 405-458. Dielectric Properties.
    • (1973) Water, a Comprehensive Treatise , vol.2 , pp. 405-458
    • Hasted, J.B.1
  • 33
    • 0012181565 scopus 로고
    • Measures of Effective Ergodic Convergence in Liquids
    • R. D. Mountain and D. Thirumalai, J. Phys. Chem., 93, 6975 (1989). Measures of Effective Ergodic Convergence in Liquids.
    • (1989) J. Phys. Chem. , vol.93 , pp. 6975
    • Mountain, R.D.1    Thirumalai, D.2
  • 34
    • 84946448223 scopus 로고
    • Dipole Moment Fluctuation Formulas in Computer Simulations of Polar Systems
    • M. Neumann, Mol. Phys., 50, 841 (1983). Dipole Moment Fluctuation Formulas in Computer Simulations of Polar Systems.
    • (1983) Mol. Phys. , vol.50 , pp. 841
    • Neumann, M.1
  • 35
    • 0000014163 scopus 로고
    • Microscopic Derivation of Fluctuation Formulas for Calculating Dielectric Constants by Simulations
    • J. W. Perram and E. R. Smith, J. Stat. Phys., 46, 179 (1987). Microscopic Derivation of Fluctuation Formulas for Calculating Dielectric Constants by Simulations.
    • (1987) J. Stat. Phys. , vol.46 , pp. 179
    • Perram, J.W.1    Smith, E.R.2
  • 36
    • 36449007103 scopus 로고
    • Structure of Water in the Liquid and Supercritical States by Rapid X-ray Diffractometry Using and Imaging Plate Detector
    • K. Yamanaka, T. Yamaguchi, and H. Wakita, J. Chem. Phys., 101, 9830 (1994). Structure of Water in the Liquid and Supercritical States by Rapid X-Ray Diffractometry Using and Imaging Plate Detector.
    • (1994) J. Chem. Phys. , vol.101 , pp. 9830
    • Yamanaka, K.1    Yamaguchi, T.2    Wakita, H.3
  • 37
    • 2442545593 scopus 로고    scopus 로고
    • Site-site Pair Correlation Functions of Water from 25 to 400°: Revised Analysis of New and Old Diffraction Data
    • A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys., 106, 247 (1997). Site-Site Pair Correlation Functions of Water from 25 to 400°: Revised Analysis of New and Old Diffraction Data.
    • (1997) J. Chem. Phys. , vol.106 , pp. 247
    • Soper, A.K.1    Bruni, F.2    Ricci, M.A.3
  • 38
    • 33751132899 scopus 로고    scopus 로고
    • Microstructure of Ambient and Supercritical Water. Direct Comparison between Simulation and Neutron Scattering Experiments
    • A. A. Chialvo and P. T. Cummings, J. Phys. Chem., 100, 1309 (1996). Microstructure of Ambient and Supercritical Water. Direct Comparison Between Simulation and Neutron Scattering Experiments.
    • (1996) J. Phys. Chem. , vol.100 , pp. 1309
    • Chialvo, A.A.1    Cummings, P.T.2
  • 41
    • 0039377478 scopus 로고    scopus 로고
    • A Formulation for the Static Permittivity of Water at Temperatures from 238 to 873 K at Pressures up to 1200 MPa, Including Derivatives and Debye-hückel Coefficients
    • D. F. Fernandez, A. R. H. Goodwin, E. W. Lemmon, J. M. H. L. Sengers, and R. C. Williams, J. Phys. Chem. Ref. Data, 26, 1125 (1997). A Formulation for the Static Permittivity of Water at Temperatures from 238 to 873 K at Pressures up to 1200 MPa, Including Derivatives and Debye-Hückel Coefficients.
    • (1997) J. Phys. Chem. Ref. Data , vol.26 , pp. 1125
    • Fernandez, D.F.1    Goodwin, A.R.H.2    Lemmon, E.W.3    Sengers, J.M.H.L.4    Williams, R.C.5
  • 42
    • 0001290642 scopus 로고
    • Nuclear Magnetic Resonance Studies on Water and Ice
    • F. Franks, Ed. Plenum Press, New York
    • J. A. Glasel, in Water, A Comprehensive Treatise, F. Franks, Ed. Plenum Press, New York, Vol. 1, 1973, pp. 215-254. Nuclear Magnetic Resonance Studies on Water and Ice.
    • (1973) Water, a Comprehensive Treatise , vol.1 , pp. 215-254
    • Glasel, J.A.1
  • 43
    • 0000077980 scopus 로고
    • NMR Spectroscopic Studies
    • F. Franks, Ed., Plenum Press, New York
    • M. D. Zeidler, in Water, A Comprehensive Treatise, F. Franks, Ed., Plenum Press, New York, 1973, Vol. 2, pp. 529-584. NMR Spectroscopic Studies.
    • (1973) Water, a Comprehensive Treatise , vol.2 , pp. 529-584
    • Zeidler, M.D.1
  • 44
    • 27444442225 scopus 로고
    • Kernmagnetische Messungen Von Selbtsdiffusions-koeffizienten in Wasser und Benzol Bis Zum Kritischen Punkt
    • R. Hausser, G. Maier, and F. Noack, Z. Naturforsch., 21a, 1410 (1966). Kernmagnetische Messungen Von Selbtsdiffusions-Koeffizienten in Wasser Und Benzol Bis Zum Kritischen Punkt.
    • (1966) Z. Naturforsch. , vol.21 A , pp. 1410
    • Hausser, R.1    Maier, G.2    Noack, F.3
  • 45
    • 37049095962 scopus 로고
    • Pressure and Temperature Dependence of Self-diffusion in Water
    • K. Krynicki, C. D. Green, and D. W. Sawyer, Discuss. Faraday Soc., 66, 199 (1978). Pressure and Temperature Dependence of Self-Diffusion in Water.
    • (1978) Discuss. Faraday Soc. , vol.66 , pp. 199
    • Krynicki, K.1    Green, C.D.2    Sawyer, D.W.3
  • 46
    • 0042936805 scopus 로고
    • Self-diffusion in Normal and Heavy Water in the Range 1-45°
    • R. Mills, J. Phys. Chem., 77, 685 (1973). Self-Diffusion in Normal and Heavy Water in the Range 1-45°.
    • (1973) J. Phys. Chem. , vol.77 , pp. 685
    • Mills, R.1
  • 47
    • 3643137569 scopus 로고    scopus 로고
    • NMR Study of Water Structure in Super- and Subcritical Conditions
    • N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett., 78, 2573 (1997). NMR Study of Water Structure in Super-and Subcritical Conditions.
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 2573
    • Matubayasi, N.1    Wakai, C.2    Nakahara, M.3
  • 48
    • 0030991939 scopus 로고    scopus 로고
    • Are There Hydrogen Bonds in Supercritical Water?
    • M. Hoffmann and M. S. Conradi, J. Am. Chem. Soc., 119, 3811 (1997). Are There Hydrogen Bonds in Supercritical Water?
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 3811
    • Hoffmann, M.1    Conradi, M.S.2
  • 49
    • 1542703657 scopus 로고
    • A Study of NMR Chemical Shielding in Water Clusters Derived from Molecular Dynamics Simulations
    • D. B. Chesnut and B. E. Rusiloski, J. Mol. Struct. (THEOCHEM), 314, 19 (1994). A Study of NMR Chemical Shielding in Water Clusters Derived from Molecular Dynamics Simulations.
    • (1994) J. Mol. Struct. (THEOCHEM) , vol.314 , pp. 19
    • Chesnut, D.B.1    Rusiloski, B.E.2
  • 52
    • 0000769510 scopus 로고
    • The Structure of Water Dimer from Molecular Beam Electric Resonance Spectroscopy
    • T. R. Dyke, K. M. Mack, and J. S. Muenter, J. Chem. Phys., 66, 498 (1977). The Structure of Water Dimer from Molecular Beam Electric Resonance Spectroscopy.
    • (1977) J. Chem. Phys. , vol.66 , pp. 498
    • Dyke, T.R.1    Mack, K.M.2    Muenter, J.S.3
  • 55
    • 33645725564 scopus 로고
    • Infrared Vibrational Predissociation Spectroscopy of Water Clusters by the Crossed Laser-molecular Beam Technique
    • M. F. Vernon, D. J. Krajnovich, H. S. Kwok, J. M. Lisy, Y. R. Shen, and Y. T. Lee J. Chem. Phys., 77, 47 (1982). Infrared Vibrational Predissociation Spectroscopy of Water Clusters by the Crossed Laser-Molecular Beam Technique.
    • (1982) J. Chem. Phys. , vol.77 , pp. 47
    • Vernon, M.F.1    Krajnovich, D.J.2    Kwok, H.S.3    Lisy, J.M.4    Shen, Y.R.5    Lee, Y.T.6
  • 58
    • 0030569647 scopus 로고    scopus 로고
    • Quantifying Hydrogen Bond Cooperativity in Water: VTR Spectroscopy of the Water Tetramer
    • J. D. Cruzan, L. B. Braly, K. Liu, M. G. Brown, J. G. Loeser, and R. J. Saykally, Science, 271, 59 (1996). Quantifying Hydrogen Bond Cooperativity in Water: VTR Spectroscopy of the Water Tetramer.
    • (1996) Science , vol.271 , pp. 59
    • Cruzan, J.D.1    Braly, L.B.2    Liu, K.3    Brown, M.G.4    Loeser, J.G.5    Saykally, R.J.6
  • 59
    • 0002076419 scopus 로고    scopus 로고
    • Vibration-rotation Tunneling Spectra of the Water Pentamer: Structure and Dynamics
    • K. Liu, M. G. Brown, J. D. Cruzan, and R. J. Saykally, Science, 271, 62 (1996). Vibration-Rotation Tunneling Spectra of the Water Pentamer: Structure and Dynamics.
    • (1996) Science , vol.271 , pp. 62
    • Liu, K.1    Brown, M.G.2    Cruzan, J.D.3    Saykally, R.J.4
  • 62
    • 0042340813 scopus 로고
    • Neutron Scattering Studies of Liquids
    • H. N. V. Temperley, J. S. Rowlinson and G. S. Rushbrooke, Eds., North-Holland, Amsterdam
    • J. E. Enderby, in Physics of Simple Liquids, H. N. V. Temperley, J. S. Rowlinson and G. S. Rushbrooke, Eds., North-Holland, Amsterdam, 1968, pp. 613-644. Neutron Scattering Studies of Liquids.
    • (1968) Physics of Simple Liquids , pp. 613-644
    • Enderby, J.E.1
  • 65
    • 0000101212 scopus 로고
    • Study of the Structure of Molecular Complexes. IV. the Hartree-fock Potential for the Water Dimer and Its Application to the Liquid State
    • H. Popkie, H. Kistenmacher, and E. Clementi, J. Chem. Phys., 59, 1325 (1973). Study of the Structure of Molecular Complexes. IV. The Hartree-Fock Potential for the Water Dimer and Its Application to the Liquid State.
    • (1973) J. Chem. Phys. , vol.59 , pp. 1325
    • Popkie, H.1    Kistenmacher, H.2    Clementi, E.3
  • 68
    • 20644456078 scopus 로고
    • Cartesian Expressions of Electric Multipole Moment Operators
    • J. Cipriani and B. Silvi, Mol. Phys., 45, 259 (1982). Cartesian Expressions of Electric Multipole Moment Operators.
    • (1982) Mol. Phys. , vol.45 , pp. 259
    • Cipriani, J.1    Silvi, B.2
  • 70
    • 36849097254 scopus 로고
    • Magnetic Properties and Molecular Quadrupole Tensor of the Water Molecule by Beam-maser Zeeman Spectroscopy
    • J. Verhoeven and A. Dymanus, J. Chem. Phys., 52, 3222 (1970). Magnetic Properties and Molecular Quadrupole Tensor of the Water Molecule by Beam-Maser Zeeman Spectroscopy.
    • (1970) J. Chem. Phys. , vol.52 , pp. 3222
    • Verhoeven, J.1    Dymanus, A.2
  • 71
    • 36549103228 scopus 로고
    • Transition Structures for the Interchange of Hydrogen Atoms Within the Water Dimer
    • B. J. Smith, D. J. Swanton, J. A. Pople, H. F. Schaefer III, and L. Radom, J. Chem. Phys., 92, 1240 (1990). Transition Structures for the Interchange of Hydrogen Atoms Within the Water Dimer.
    • (1990) J. Chem. Phys. , vol.92 , pp. 1240
    • Smith, B.J.1    Swanton, D.J.2    Pople, J.A.3    Schaefer H.F. III4    Radom, L.5
  • 72
    • 0042139363 scopus 로고
    • An Ab Initio SCF Calculation of the Dipole-moment Derivatives and Infrared-absorption Intensities of the Water Dimer Molecule
    • D. J. Swanton, G. B. Backsay, and N. S. Hush, Chem. Phys., 82, 303 (1983). An Ab Initio SCF Calculation of the Dipole-Moment Derivatives and Infrared-Absorption Intensities of the Water Dimer Molecule.
    • (1983) Chem. Phys. , vol.82 , pp. 303
    • Swanton, D.J.1    Backsay, G.B.2    Hush, N.S.3
  • 73
    • 36549100040 scopus 로고
    • The Infrared Absorption Intensities of the Water Molecule: A Quantum Chemical Study
    • D. J. Swanton, G. B. Backsay, and N. S. Hush, J. Chem. Phys., 84, 5715 (1986). The Infrared Absorption Intensities of the Water Molecule: A Quantum Chemical Study.
    • (1986) J. Chem. Phys. , vol.84 , pp. 5715
    • Swanton, D.J.1    Backsay, G.B.2    Hush, N.S.3
  • 74
    • 0042841725 scopus 로고
    • An Evaluation of Water-water Analytical Potentials in the Region of Low-energy Trifurcated Structures
    • M. Mezei and J. J. Dannenberg, J. Phys. Chem., 92, 5860 (1988). An Evaluation of Water-Water Analytical Potentials in the Region of Low-Energy Trifurcated Structures.
    • (1988) J. Phys. Chem. , vol.92 , pp. 5860
    • Mezei, M.1    Dannenberg, J.J.2
  • 76
    • 36449007707 scopus 로고
    • The Structure of the Water Trimer from Ab Initio Calculations
    • S. S. Xanthaes and T. H. Dunning, Jr., J. Chem. Phys., 98, 8037 (1993). The Structure of the Water Trimer from Ab Initio Calculations.
    • (1993) J. Chem. Phys. , vol.98 , pp. 8037
    • Xanthaes, S.S.1    Dunning T.H., Jr.2
  • 77
    • 0029185190 scopus 로고
    • Detailed Study of the Water Trimer Potential Energy Surface
    • J. E. Fowler and H. F. Schaefer III, J. Am. Chem. Soc., 117, 446 (1995). Detailed Study of the Water Trimer Potential Energy Surface.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 446
    • Fowler, J.E.1    Schaefer H.F. III2
  • 79
    • 36449000750 scopus 로고
    • Structures and Vibrational Spectra of Water Clusters in the Self-consistent-field Approximation
    • R. Knochenmuss and S. Leutwyler, J. Chem. Phys., 96, 5233 (1992). Structures and Vibrational Spectra of Water Clusters in the Self-Consistent-Field Approximation.
    • (1992) J. Chem. Phys. , vol.96 , pp. 5233
    • Knochenmuss, R.1    Leutwyler, S.2
  • 81
    • 36549104990 scopus 로고
    • Many-body Effects in Tetrahedral Water Clusters
    • K. Hermansson, J. Chem. Phys., 89, 2149 (1988). Many-Body Effects in Tetrahedral Water Clusters.
    • (1988) J. Chem. Phys. , vol.89 , pp. 2149
    • Hermansson, K.1
  • 82
    • 33751158658 scopus 로고
    • Ab Initio Study of Cooperativity in Water Chains: Binding Energies and Anharmonic Frequencies
    • L. Ojamäe and K. Hermansson, J. Phys. Chem., 98, 4271 (1994). Ab Initio Study of Cooperativity in Water Chains: Binding Energies and Anharmonic Frequencies.
    • (1994) J. Phys. Chem. , vol.98 , pp. 4271
    • Ojamäe, L.1    Hermansson, K.2
  • 83
    • 0348031808 scopus 로고
    • n, n = 1-6. II. Analysis of Many-body Interactions
    • n, n = 1-6. II. Analysis of Many-Body Interactions.
    • (1994) J. Chem. Phys. , vol.100 , pp. 7523
    • Xantheas, S.S.1
  • 84
    • 0345926506 scopus 로고    scopus 로고
    • Structure of Water Clusters. The Contribution of Many-body Forces, Monomer Relaxation, and Vibrational Zero-point Energy
    • J. K. Gregory and D. C. Clary, J. Phys. Chem., 100, 18014 (1996). Structure of Water Clusters. The Contribution of Many-Body Forces, Monomer Relaxation, and Vibrational Zero-Point Energy.
    • (1996) J. Phys. Chem. , vol.100 , pp. 18014
    • Gregory, J.K.1    Clary, D.C.2
  • 85
    • 26444581690 scopus 로고
    • n, n = 1-6. III. Comparison of Density Functional with MP2 Results
    • n, n = 1-6. III. Comparison of Density Functional with MP2 Results.
    • (1995) J. Chem. Phys. , vol.102 , pp. 4505
    • Xantheas, S.S.1
  • 86
    • 36449008880 scopus 로고
    • An Ab Initio Study of the OH Stretching Frequencies in Ice II, Ice VII, and Ice IX
    • S. Knuts, L. Ojamäe, and K. Hermansson, J. Chem. Phys., 99,s 2917 (1993). An Ab Initio Study of the OH Stretching Frequencies in Ice II, Ice VII, and Ice IX.
    • (1993) J. Chem. Phys. , vol.99
    • Knuts, S.1    Ojamäe, L.2    Hermansson, K.3
  • 89
    • 0008025420 scopus 로고
    • CI Study of the Water Dimer Potential Surface
    • O. Matsuoka, E. Clementi, and M. Yoshimine, J. Chem. Phys., 64, 1351 (1976). CI Study of the Water Dimer Potential Surface.
    • (1976) J. Chem. Phys. , vol.64 , pp. 1351
    • Matsuoka, O.1    Clementi, E.2    Yoshimine, M.3
  • 90
    • 0000835219 scopus 로고
    • A New Two-body Water-water Potential
    • E. Clementi and P. Habiz, J. Phys. Chem., 87, 2815 (1983). A New Two-Body Water-Water Potential.
    • (1983) J. Phys. Chem. , vol.87 , pp. 2815
    • Clementi, E.1    Habiz, P.2
  • 91
    • 84990706825 scopus 로고
    • Monte Carlo Study of Liquid Water with Two- and Three-body Ab Initio Potentials
    • E. Clementi and G. Corongiu, Int. J. Quantum Chem., Quantum Biol. Symp., 10, 31 (1983). Monte Carlo Study of Liquid Water with Two- and Three-Body Ab Initio Potentials.
    • (1983) Int. J. Quantum Chem., Quantum Biol. Symp. , vol.10 , pp. 31
    • Clementi, E.1    Corongiu, G.2
  • 92
    • 33751553825 scopus 로고
    • Molecular Dynamics Simulations of Liquid Water Using the NCC Ab Initio Potential
    • U. Niesar, G. Corongiu, E. Clementi, G. R. Keller, and D. K. Bhartacharya, J. Phys. Chem., 94, 7949 (1990). Molecular Dynamics Simulations of Liquid Water Using the NCC Ab Initio Potential.
    • (1990) J. Phys. Chem. , vol.94 , pp. 7949
    • Niesar, U.1    Corongiu, G.2    Clementi, E.3    Keller, G.R.4    Bhartacharya, D.K.5
  • 93
    • 33847089778 scopus 로고
    • Why Do Molecules Interact? the Origin of Electron Donor-acceptor Complexes, Hydrogen Bonding, and Proton Affinity
    • K. Morokuma, Acc. Chem. Res., 10, 294 (1977). Why Do Molecules Interact? The Origin of Electron Donor-Acceptor Complexes, Hydrogen Bonding, and Proton Affinity.
    • (1977) Acc. Chem. Res. , vol.10 , pp. 294
    • Morokuma, K.1
  • 94
    • 0002837836 scopus 로고
    • Basic Theory of Intermolecular Forces: Application to Small Molecules
    • B. Pullman, Ed., Wiley, New York
    • A. D. Buckingham, in Intermolecular Interactions: From Diatomics to Biopolymers, B. Pullman, Ed., Wiley, New York, 1978, pp. 1-68. Basic Theory of Intermolecular Forces: Application to Small Molecules.
    • (1978) Intermolecular Interactions: From Diatomics to Biopolymers , pp. 1-68
    • Buckingham, A.D.1
  • 96
    • 0000368082 scopus 로고
    • A New Nonempirical Force Field for Computer Simulations
    • A. Wallqvist and G. Karlström, Chem. Scripta, 29A, 131 (1989). A New Nonempirical Force Field for Computer Simulations. (This NEMO methodm of this paper should not be focused with the earlier molecular orbital method with the same name; see: M. D. Newton, F. B. Boer, and W. N. Lipscomb, J. Am. Chem. Soc., 88, 2353 (1966). Molecular Orbitals for Large Molecules.)
    • (1989) Chem. Scripta , vol.29 A , pp. 131
    • Wallqvist, A.1    Karlström, G.2
  • 97
    • 0011614820 scopus 로고
    • Molecular Orbitals for Large Molecules
    • A. Wallqvist and G. Karlström, Chem. Scripta, 29A, 131 (1989). A New Nonempirical Force Field for Computer Simulations. (This NEMO methodm of this paper should not be focused with the earlier molecular orbital method with the same name; see: M. D. Newton, F. B. Boer, and W. N. Lipscomb, J. Am. Chem. Soc., 88, 2353 (1966). Molecular Orbitals for Large Molecules.)
    • (1966) J. Am. Chem. Soc. , vol.88 , pp. 2353
    • Newton, M.D.1    Boer, F.B.2    Lipscomb, W.N.3
  • 98
    • 0041746814 scopus 로고
    • Electrostatic Interaction Potentials in Molecular Force Fields
    • C. E. Dykstra, Chem. Rev., 93, 2339 (1993). Electrostatic Interaction Potentials in Molecular Force Fields.
    • (1993) Chem. Rev. , vol.93 , pp. 2339
    • Dykstra, C.E.1
  • 99
    • 0000757103 scopus 로고
    • Permanent and Induced Molecular Moments and Long-range Intermolecular Forces
    • Intermolecular Forces., J. O. Hirschfielder, Ed., Wiley, New York
    • A. D. Buckingham, in Intermolecular Forces., J. O. Hirschfielder, Ed., Advances in Chemical Physics, Wiley, New York, 1967, Vol. 12, pp. 107-142. Permanent and Induced Molecular Moments and Long-Range Intermolecular Forces.
    • (1967) Advances in Chemical Physics , vol.12 , pp. 107-142
    • Buckingham, A.D.1
  • 100
    • 0003029009 scopus 로고
    • On the Evaluation of Intermolecular Potentials
    • Max-Planck-Institut für Physik und Astrophysik, Groningen
    • G. Karlström, in Proceedings from 5th Seminar on Computational Methods in Quantum Chemistry, Max-Planck-Institut für Physik und Astrophysik, Groningen, 1981, pp. 353-375. On the Evaluation of Intermolecular Potentials.
    • (1981) Proceedings from 5th Seminar on Computational Methods in Quantum Chemistry , pp. 353-375
    • Karlström, G.1
  • 102
    • 0002851628 scopus 로고
    • Cumulative Atomic Multipole Representation of the Molecular Charge Distribution and Its Basis Set Dependence
    • W. A. Socalski and R. A. Poirer, Chem. Phys. Lett., 98, 86 (1983). Cumulative Atomic Multipole Representation of the Molecular Charge Distribution and Its Basis Set Dependence.
    • (1983) Chem. Phys. Lett. , vol.98 , pp. 86
    • Socalski, W.A.1    Poirer, R.A.2
  • 103
    • 0041839642 scopus 로고
    • Estimation of Dimer Coulombic Intermolecular Energy and Site Charge Polarization by the Potential-derived Method
    • D. E. Williams and D. J. Craycroft, J. Phys. Chem., 89, 1461 (1985). Estimation of Dimer Coulombic Intermolecular Energy and Site Charge Polarization by the Potential-derived Method.
    • (1985) J. Phys. Chem. , vol.89 , pp. 1461
    • Williams, D.E.1    Craycroft, D.J.2
  • 105
    • 36549098713 scopus 로고
    • Correlated Molecular and Cumulative Atomic Multipole Moments
    • W. A. Sokalski and A. Sawaryn, J. Chem. Phys., 87, 526 (1987). Correlated Molecular and Cumulative Atomic Multipole Moments.
    • (1987) J. Chem. Phys. , vol.87 , pp. 526
    • Sokalski, W.A.1    Sawaryn, A.2
  • 106
    • 0001348837 scopus 로고
    • Local Polarizabilities in Molecules, Based on Ab Initio Hartree-fock Calculations
    • G. Karlström, Theor. Chim. Acta, 60, 535 (1982). Local Polarizabilities in Molecules, Based on Ab Initio Hartree-Fock Calculations.
    • (1982) Theor. Chim. Acta , vol.60 , pp. 535
    • Karlström, G.1
  • 107
    • 33645712803 scopus 로고
    • The Induction Energy of an Assembly of Polarizable Molecules
    • A. J. Stone, Chem. Phys. Lett., 155, 102 (1989). The Induction Energy of an Assembly of Polarizable Molecules.
    • (1989) Chem. Phys. Lett. , vol.155 , pp. 102
    • Stone, A.J.1
  • 108
    • 0042841722 scopus 로고
    • Polarization of the Water Molecule. Analysis of the Changes in the Electron Density Distribution
    • M. P. C. M. Krijn and D. Feil, J. Phys. Chem., 91, 540 (1987). Polarization of the Water Molecule. Analysis of the Changes in the Electron Density Distribution.
    • (1987) J. Phys. Chem. , vol.91 , pp. 540
    • Krijn, M.P.C.M.1    Feil, D.2
  • 109
    • 84947640036 scopus 로고
    • Distributed Multipole Analysis. Methods and Applications
    • A. J. Stone and M. Alderton, Mol. Phys., 56, 1047 (1985). Distributed Multipole Analysis. Methods and Applications.
    • (1985) Mol. Phys. , vol.56 , pp. 1047
    • Stone, A.J.1    Alderton, M.2
  • 110
    • 1442298399 scopus 로고
    • Distributed Polarizabilities
    • A. J. Stone, Mol. Phys., 56, 1065 (1985). Distributed Polarizabilities.
    • (1985) Mol. Phys. , vol.56 , pp. 1065
    • Stone, A.J.1
  • 111
    • 0042841721 scopus 로고
    • Assessment of Multipolar Approximations to the Induction Energy
    • A. J. Stone, Chem. Phys. Lett., 155, 111 (1989). Assessment of Multipolar Approximations to the Induction Energy.
    • (1989) Chem. Phys. Lett. , vol.155 , pp. 111
    • Stone, A.J.1
  • 112
    • 0000648995 scopus 로고
    • Loacl Polarizability Calculations with Localized Orbitals in the Uncoupled Hartree-fock Approximation
    • P.-O. Åstrand and G. Karlström, Mol. Phys., 77, 143 (1992). Loacl Polarizability Calculations with Localized Orbitals in the Uncoupled Hartree-Fock Approximation.
    • (1992) Mol. Phys. , vol.77 , pp. 143
    • Åstrand, P.-O.1    Karlström, G.2
  • 113
    • 0002776209 scopus 로고
    • Effect of Distributing Multipoles and Polarizabilities on Molecular Dynamics Simulations of Water
    • J.-C. Soetens and C. Millot, Chem. Phys. Lett., 235, 22 (1995). Effect of Distributing Multipoles and Polarizabilities on Molecular Dynamics Simulations of Water.
    • (1995) Chem. Phys. Lett. , vol.235 , pp. 22
    • Soetens, J.-C.1    Millot, C.2
  • 114
    • 33845183588 scopus 로고
    • Transferability of Molecular Distributed Polarizabilities from a Simple Localized Orbital Based Method
    • D. R. Garmer and W. J. Stevens, J. Phys. Chem., 93, 8263 (1989). Transferability of Molecular Distributed Polarizabilities from A Simple Localized Orbital Based Method.
    • (1989) J. Phys. Chem. , vol.93 , pp. 8263
    • Garmer, D.R.1    Stevens, W.J.2
  • 115
    • 0006632202 scopus 로고
    • A New Intermolecular Energy Calculation Scheme: Applications to Potential Surface and Liquid Properties of Water
    • A. Wallqvist, P. Ahlström, and G. Kalström, J. Phys. Chem., 94, 1649 (1990). A New Intermolecular Energy Calculation Scheme: Applications to Potential Surface and Liquid Properties of Water.
    • (1990) J. Phys. Chem. , vol.94 , pp. 1649
    • Wallqvist, A.1    Ahlström, P.2    Kalström, G.3
  • 116
    • 36849132554 scopus 로고
    • Interaction of the van der Waals Type between Three Atoms
    • B. M. Axilrod and E. Teller, J. Chem. Phys., 11, 299 (1943). Interaction of the van der Waals Type Between Three Atoms.
    • (1943) J. Chem. Phys. , vol.11 , pp. 299
    • Axilrod, B.M.1    Teller, E.2
  • 118
    • 0001293302 scopus 로고
    • A New Method for Approximate Estimates of the Dispersion Interaction between Two Molecules
    • G. Karlström, Theor. Chim. Acta, 55, 233 (1980). A New Method for Approximate Estimates of the Dispersion Interaction Between Two Molecules.
    • (1980) Theor. Chim. Acta , vol.55 , pp. 233
    • Karlström, G.1
  • 119
    • 0000284698 scopus 로고
    • Local and Non-local Dispersion Models
    • A. J. Stone and C.-S. Tong, Chem. Phys., 137, 121 (1986). Local and Non-Local Dispersion Models.
    • (1986) Chem. Phys. , vol.137 , pp. 121
    • Stone, A.J.1    Tong, C.-S.2
  • 120
    • 33750181405 scopus 로고
    • Nonbonded H⋯H Repulsion Energy from Ab Initio SCF Calculations of Methane, Ammonia, Water and Methanol Dimers
    • D. E. Williams and D. J. Craycroft, J. Phys. Chem., 91, 6365 (1987). Nonbonded H⋯H Repulsion Energy from Ab Initio SCF Calculations of Methane, Ammonia, Water and Methanol Dimers.
    • (1987) J. Phys. Chem. , vol.91 , pp. 6365
    • Williams, D.E.1    Craycroft, D.J.2
  • 121
    • 0001598946 scopus 로고
    • Model Anisotropic Intermolecular Potentials for Saturated Hydrocarbons
    • S. L. Price, Acta Crystallogr., Sect. B., 42, 388 (1986). Model Anisotropic Intermolecular Potentials for Saturated Hydrocarbons.
    • (1986) Acta Crystallogr., Sect. B. , vol.42 , pp. 388
    • Price, S.L.1
  • 122
    • 84986431083 scopus 로고
    • Anisotropy of Atom-atom Repulsions
    • A. J. Stone and C.-S. Tong, J. Comput. Chem., 15, 1377 (1994). Anisotropy of Atom-Atom Repulsions.
    • (1994) J. Comput. Chem. , vol.15 , pp. 1377
    • Stone, A.J.1    Tong, C.-S.2
  • 123
    • 36549103912 scopus 로고
    • Molecular Dynamics Simulation of Liquid Water with Three-body Forces Included
    • M. Wojcik and E. Clementi, J. Chem. Phys., 84, 5970 (1986). Molecular Dynamics Simulation of Liquid Water with Three-Body Forces Included.
    • (1986) J. Chem. Phys. , vol.84 , pp. 5970
    • Wojcik, M.1    Clementi, E.2
  • 124
    • 36549099587 scopus 로고
    • Single Molecule Dynamics of Three-body Water
    • M. Wojcik and E. Clementi, J. Chem. Phys., 85, 3544 (1986). Single Molecule Dynamics of Three-Body Water.
    • (1986) J. Chem. Phys. , vol.85 , pp. 3544
    • Wojcik, M.1    Clementi, E.2
  • 125
    • 0000457975 scopus 로고
    • Force Field Parameterization by Weak Coupling. Re-engineering SPC Water
    • C. D. Berweger, W. F. van Gunsteren, and F. Müller-Plathe, Chem. Phys. Lett., 232, 429 (1995). Force Field Parameterization by Weak Coupling. Re-engineering SPC Water.
    • (1995) Chem. Phys. Lett. , vol.232 , pp. 429
    • Berweger, C.D.1    Van Gunsteren, W.F.2    Müller-Plathe, F.3
  • 126
    • 4344583378 scopus 로고
    • A Polarizable, Dissociating Molecular Dynamics Model for Liquid Water
    • J. W. Halley, J. R. Rustad and A. Rahman, J. Chem. Phys., 98, 4110 (1993). A Polarizable, Dissociating Molecular Dynamics Model for Liquid Water.
    • (1993) J. Chem. Phys. , vol.98 , pp. 4110
    • Halley, J.W.1    Rustad, J.R.2    Rahman, A.3
  • 127
    • 36448998542 scopus 로고
    • Liquid Densities and Structural Properties of Molecular Models of Water
    • A. Wallqvist and P.-O. Åstrand, J. Chem. Phys., 102, 6559 (1995). Liquid Densities and Structural Properties of Molecular Models of Water.
    • (1995) J. Chem. Phys. , vol.102 , pp. 6559
    • Wallqvist, A.1    Åstrand, P.-O.2
  • 128
    • 0002095647 scopus 로고
    • Intermolecular Potential Functions and the Properties of Water
    • J. R. Reimers, R. O. Watts, and M. L. Klein, Chem. Phys., 64, 95 (1982). Intermolecular Potential Functions and the Properties of Water.
    • (1982) Chem. Phys. , vol.64 , pp. 95
    • Reimers, J.R.1    Watts, R.O.2    Klein, M.L.3
  • 129
    • 0001196127 scopus 로고
    • Effective Pair Potentials and the Properties of Water
    • K. Watanabe and M. L. Klein, Chem. Phys., 131, 157 (1989). Effective Pair Potentials and the Properties of Water.
    • (1989) Chem. Phys. , vol.131 , pp. 157
    • Watanabe, K.1    Klein, M.L.2
  • 131
    • 0000337544 scopus 로고
    • Effective Potentials for Liquid Water Using Polarizable and Non-polarizable Models
    • A. Wallqvist and B. J. Berne, J. Phys. Chem., 97, 13841 (1993). Effective Potentials for Liquid Water Using Polarizable and Non-polarizable Models.
    • (1993) J. Phys. Chem. , vol.97 , pp. 13841
    • Wallqvist, A.1    Berne, B.J.2
  • 132
    • 84986534166 scopus 로고
    • New Spherical-cutoff Methods for Long-range Forces in Macromolecular Simulations
    • P. J. Steinbach and B. R. Brooks, J. Comput. Chem., 15, 667 (1994). New Spherical-Cutoff Methods for Long-Range Forces in Macromolecular Simulations.
    • (1994) J. Comput. Chem. , vol.15 , pp. 667
    • Steinbach, P.J.1    Brooks, B.R.2
  • 133
    • 0342917936 scopus 로고
    • Properties of Flexible Water Models
    • A. Wallqvist and O. Teleman, Mol. Phys., 74, 515 (1991). Properties of Flexible Water Models.
    • (1991) Mol. Phys. , vol.74 , pp. 515
    • Wallqvist, A.1    Teleman, O.2
  • 134
    • 0002686742 scopus 로고
    • Inclusion of Reaction Fields in Molecular Dynamics: Application to Liquid Water
    • W. F. van Gunsteren, H. J. C. Berendsen, and J. A. C. Rullmann, Faraday Discuss., 66, 58 (1978). Inclusion of Reaction Fields in Molecular Dynamics: Application to Liquid Water.
    • (1978) Faraday Discuss. , vol.66 , pp. 58
    • Van Gunsteren, W.F.1    Berendsen, H.J.C.2    Rullmann, J.A.C.3
  • 135
    • 0000216452 scopus 로고
    • Reaction Field Simulation of Water
    • O. Steinhauser, Mol. Phys., 45, 335 (1982). Reaction Field Simulation of Water.
    • (1982) Mol. Phys. , vol.45 , pp. 335
    • Steinhauser, O.1
  • 136
    • 49349136633 scopus 로고
    • N-particle Dynamics of Polarizable Stockmayer-type Molecules
    • F. J. Vesely, J. Comput. Phys., 24, 361 (1977). N-Particle Dynamics of Polarizable Stockmayer-Type Molecules.
    • (1977) J. Comput. Phys. , vol.24 , pp. 361
    • Vesely, F.J.1
  • 137
    • 0042841720 scopus 로고
    • Comment on: Water-water and Water-ion Potential Functions Including Terms for Many-body Effects
    • B. J. Berne and A. Wallqvist, J. Chem. Phys., 88, 8016 (1988). Comment on: Water-Water and Water-Ion Potential Functions Including Terms for Many-Body Effects, T. P. Lybrand and P. Kollman, J. Chem. Phys., 83, 2923 (1985), and on: Calculations of Free Energy Changes in Ion-Water Clusters Using Nonadditive Potentials and the Monte Carlo Method, P. Cieplak, T. P. Lybrand, and P. Kollman, J. Chem. Phys., 86, 6393 (1987).
    • (1988) J. Chem. Phys. , vol.88 , pp. 8016
    • Berne, B.J.1    Wallqvist, A.2
  • 138
    • 0344341365 scopus 로고
    • Calculations of Free Energy Changes in Ion-water Clusters Using Nonadditive Potentials and the Monte Carlo Method
    • B. J. Berne and A. Wallqvist, J. Chem. Phys., 88, 8016 (1988). Comment on: Water-Water and Water-Ion Potential Functions Including Terms for Many-Body Effects, T. P. Lybrand and P. Kollman, J. Chem. Phys., 83, 2923 (1985), and on: Calculations of Free Energy Changes in Ion-Water Clusters Using Nonadditive Potentials and the Monte Carlo Method, P. Cieplak, T. P. Lybrand, and P. Kollman, J. Chem. Phys., 86, 6393 (1987).
    • (1985) J. Chem. Phys. , vol.83 , pp. 2923
    • Lybrand, T.P.1    Kollman, P.2
  • 139
    • 0012895813 scopus 로고
    • B. J. Berne and A. Wallqvist, J. Chem. Phys., 88, 8016 (1988). Comment on: Water-Water and Water-Ion Potential Functions Including Terms for Many-Body Effects, T. P. Lybrand and P. Kollman, J. Chem. Phys., 83, 2923 (1985), and on: Calculations of Free Energy Changes in Ion-Water Clusters Using Nonadditive Potentials and the Monte Carlo Method, P. Cieplak, T. P. Lybrand, and P. Kollman, J. Chem. Phys., 86, 6393 (1987).
    • (1987) J. Chem. Phys. , vol.86 , pp. 6393
    • Cieplak, P.1    Lybrand, T.P.2    Kollman, P.3
  • 141
    • 33645928510 scopus 로고
    • Molecular Dynamics Simulation of Polarizable Water by an Extended Lagrangian Method
    • D. van Belle, M. Froeyenand, G. Lippens, and S. J. Wodak, Mol. Phys., 77, 239 (1992). Molecular Dynamics Simulation of Polarizable Water by an Extended Lagrangian Method.
    • (1992) Mol. Phys. , vol.77 , pp. 239
    • Van Belle, D.1    Froeyenand, M.2    Lippens, G.3    Wodak, S.J.4
  • 142
    • 0342743961 scopus 로고
    • A Polarizable Water Model for Calculation of Hydration Energies
    • J. A. C. Rullman and P. T. van Duijnen, Mol. Phys., 63, 451 (1988). A Polarizable Water Model for Calculation of Hydration Energies.
    • (1988) Mol. Phys. , vol.63 , pp. 451
    • Rullman, J.A.C.1    Van Duijnen, P.T.2
  • 143
    • 33947091822 scopus 로고
    • An Atom-dipole Interaction Model for Molecular Polarizability. Application to Polyatomic Molecules and Determination of Atom Polarizabilities
    • J. Applequist, J. R. Carl, and K.-K. Fung, J. Am. Chem. Soc., 94, 2952 (1972). An Atom-Dipole Interaction Model for Molecular Polarizability. Application to Polyatomic Molecules and Determination of Atom Polarizabilities.
    • (1972) J. Am. Chem. Soc. , vol.94 , pp. 2952
    • Applequist, J.1    Carl, J.R.2    Fung, K.-K.3
  • 144
    • 0002514994 scopus 로고
    • An Atom-dipole Interaction Model for Molecular Optical Properties
    • J. Applequist, Acc. Chem. Res., 10, 79 (1977). An Atom-Dipole Interaction Model for Molecular Optical Properties.
    • (1977) Acc. Chem. Res. , vol.10 , pp. 79
    • Applequist, J.1
  • 145
    • 0000161809 scopus 로고
    • Molecular Polarizabilities Calculated with a Modified Dipole Interaction
    • B. T. Thole, Chem. Phys., 59, 341 (1981). Molecular Polarizabilities Calculated with a Modified Dipole Interaction.
    • (1981) Chem. Phys. , vol.59 , pp. 341
    • Thole, B.T.1
  • 146
    • 36549102663 scopus 로고
    • A Polarizable Model for Water Using Distributed Charge Sites
    • M. Sprik and M. L. Klein, J. Chem. Phys., 89, 7556 (1988). A Polarizable Model for Water Using Distributed Charge Sites. (Typographical errors in the original representation are corrected in M. H. New and B. J. Berne, J. Am. Chem. Soc., 117, 7172 (1995). Molecular Dynamics Calculation of the Effect of Solvent Polarizability On the Hydrophobic Interaction.)
    • (1988) J. Chem. Phys. , vol.89 , pp. 7556
    • Sprik, M.1    Klein, M.L.2
  • 147
    • 0001513816 scopus 로고
    • Molecular Dynamics Calculation of the Effect of Solvent Polarizability on the Hydrophobic Interaction
    • M. Sprik and M. L. Klein, J. Chem. Phys., 89, 7556 (1988). A Polarizable Model for Water Using Distributed Charge Sites. (Typographical errors in the original representation are corrected in M. H. New and B. J. Berne, J. Am. Chem. Soc., 117, 7172 (1995). Molecular Dynamics Calculation of the Effect of Solvent Polarizability On the Hydrophobic Interaction.)
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 7172
    • New, M.H.1    Berne, B.J.2
  • 148
    • 33748481964 scopus 로고
    • Charge Equilibration for Molecular Dynamics Simulations
    • A. K. Rappé and W. A. Goddard, J. Phys. Chem., 95, 3358 (1991). Charge Equilibration for Molecular Dynamics Simulations.
    • (1991) J. Phys. Chem. , vol.95 , pp. 3358
    • Rappé, A.K.1    Goddard, W.A.2
  • 149
    • 0001734664 scopus 로고    scopus 로고
    • A Chemical Potential Equalization Method for Molecular Simulations
    • D. M. York and W. Yang, J. Chem. Phys., 104, 159 (1996). A Chemical Potential Equalization Method for Molecular Simulations.
    • (1996) J. Chem. Phys. , vol.104 , pp. 159
    • York, D.M.1    Yang, W.2
  • 150
    • 36448999850 scopus 로고
    • Dynamical Fluctuating Charge Force Fields: Applications to Liquid Water
    • S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys., 101, 6141 (1994). Dynamical Fluctuating Charge Force Fields: Applications to Liquid Water.
    • (1994) J. Chem. Phys. , vol.101 , pp. 6141
    • Rick, S.W.1    Stuart, S.J.2    Berne, B.J.3
  • 151
    • 0005261503 scopus 로고    scopus 로고
    • Evidence of Nonadditive Many-body Terms in the Water Potential
    • A. De Santis and D. Rocca, J. Chem. Phys., 105, 7227 (1996). Evidence of Nonadditive Many-Body Terms in the Water Potential.
    • (1996) J. Chem. Phys. , vol.105 , pp. 7227
    • De Santis, A.1    Rocca, D.2
  • 152
    • 84946327511 scopus 로고
    • Two, Three and Four Body Interactions in Model Water Interactions
    • B. J. Gellatly, J. E. Quinn, P. Barnes, and J. L. Finney, Mol. Phys., 59, 949 (1983). Two, Three and Four Body Interactions in Model Water Interactions.
    • (1983) Mol. Phys. , vol.59 , pp. 949
    • Gellatly, B.J.1    Quinn, J.E.2    Barnes, P.3    Finney, J.L.4
  • 153
    • 0002775934 scopus 로고
    • Interaction Models for Water in Relation to Protein Hydration
    • B. Pullman, Ed., D. Reidel, Dordrecht
    • H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, B. Pullman, Ed., D. Reidel, Dordrecht, 1981, pp. 331-342. Interaction Models for Water in Relation to Protein Hydration.
    • (1981) Intermolecular Forces , pp. 331-342
    • Berendsen, H.J.C.1    Postma, J.P.M.2    Van Gunsteren, W.F.3    Hermans, J.4
  • 154
    • 36749117884 scopus 로고
    • Revised TIPS Model for Simulations of Liquid Water and Aqueous Solutions
    • W. L. Jorgensen, J. Chem. Phys., 77, 4156 (1982). Revised TIPS Model for Simulations of Liquid Water and Aqueous Solutions.
    • (1982) J. Chem. Phys. , vol.77 , pp. 4156
    • Jorgensen, W.L.1
  • 155
    • 0001251663 scopus 로고
    • Molecular-dynamics Study of Atomic Motions in Water
    • K. Toukan and A. Rahman, Phys. Rev. B, 31, 2643 (1985). Molecular-Dynamics Study of Atomic Motions in Water.
    • (1985) Phys. Rev. b , vol.31 , pp. 2643
    • Toukan, K.1    Rahman, A.2
  • 156
    • 36549098940 scopus 로고
    • The Infrared Predissociation Spectra of Water Clusters
    • D. F. Coker, R. E. Miller, and R. O. Watts, J. Chem. Phys., 82, 3554 (1985). The Infrared Predissociation Spectra of Water Clusters.
    • (1985) J. Chem. Phys. , vol.82 , pp. 3554
    • Coker, D.F.1    Miller, R.E.2    Watts, R.O.3
  • 157
    • 0011099732 scopus 로고
    • Structure and Vibrational Spectroscopy of the Water Dimer Using Quantum Simulations
    • D. F. Coker and R. O. Watts, J. Phys. Chem., 91, 2513 (1987). Structure and Vibrational Spectroscopy of the Water Dimer Using Quantum Simulations.
    • (1987) J. Phys. Chem. , vol.91 , pp. 2513
    • Coker, D.F.1    Watts, R.O.2
  • 158
    • 0001500614 scopus 로고
    • Parameterized Dipole Moment Function for the Water Molecule
    • M. A. Suhm and R. O. Watts, Mol. Phys., 73, 463 (1991). Parameterized Dipole Moment Function for the Water Molecule.
    • (1991) Mol. Phys. , vol.73 , pp. 463
    • Suhm, M.A.1    Watts, R.O.2
  • 159
    • 0001635984 scopus 로고
    • "Flexible" Water Molecules in External Electrostatic Potentials
    • U. Dinur, J. Phys. Chem., 94, 5669 (1990). "Flexible" Water Molecules in External Electrostatic Potentials.
    • (1990) J. Phys. Chem. , vol.94 , pp. 5669
    • Dinur, U.1
  • 160
    • 84963166029 scopus 로고
    • Intermolecular Potential Variation Due to Intramolecular Rotations in Molecules
    • A. Wallqvist, Mol. Simul., 7, 195 (1991). Intermolecular Potential Variation Due to Intramolecular Rotations in Molecules.
    • (1991) Mol. Simul. , vol.7 , pp. 195
    • Wallqvist, A.1
  • 161
    • 0000474023 scopus 로고
    • Incorporating Intramolecular Degrees of Freedom in Simulating Polarizable Liquid Water
    • A. Wallqvist, Chem. Phys., 148, 439 (1990). Incorporating Intramolecular Degrees of Freedom in Simulating Polarizable Liquid Water.
    • (1990) Chem. Phys. , vol.148 , pp. 439
    • Wallqvist, A.1
  • 162
    • 0001084409 scopus 로고
    • Quantum Theory of Solvation
    • D. Chandler, J. Phys. Chem., 88, 3400 (1984). Quantum Theory of Solvation.
    • (1984) J. Phys. Chem. , vol.88 , pp. 3400
    • Chandler, D.1
  • 163
    • 0000932917 scopus 로고
    • Wigner-kirkwood Expansion: Calculation of "Almost Classical" Static Properties of a Lennard-jones ManyBody System
    • F. Barocchi, M. Neumann, and M. Zoppi, Phys. Rev. A, 36, 2440 (1987). Wigner-Kirkwood Expansion: Calculation of "Almost Classical" Static Properties of a Lennard-Jones ManyBody System.
    • (1987) Phys. Rev. A , vol.36 , pp. 2440
    • Barocchi, F.1    Neumann, M.2    Zoppi, M.3
  • 164
    • 0001399879 scopus 로고
    • Asymptotic Expansions and Effective Potentials for Almost Classical N-body Systems
    • M. Neumann and M. Zoppi, Phys. Rev. A, 40, 4572 (1989). Asymptotic Expansions and Effective Potentials for Almost Classical N-Body Systems.
    • (1989) Phys. Rev. A , vol.40 , pp. 4572
    • Neumann, M.1    Zoppi, M.2
  • 165
    • 0000705676 scopus 로고
    • Thermodynamic and Quantum Corrections from Molecular Dynamics for Liquid Water
    • P. H. Berens, D. H. J. Mackay, G. M. White, and K. R. Wilson, J. Chem. Phys., 79, 2375 (1983). Thermodynamic and Quantum Corrections from Molecular Dynamics for Liquid Water.
    • (1983) J. Chem. Phys. , vol.79 , pp. 2375
    • Berens, P.H.1    Mackay, D.H.J.2    White, G.M.3    Wilson, K.R.4
  • 167
    • 33645931176 scopus 로고
    • Exploiting the Isomorphism between Quantum Theory and Classical Statistical Mechanics of Polyatomic Fluids
    • D. Chandler and P. G. Wolynes, J. Chem. Phys., 74, 4078 (1981). Exploiting the Isomorphism Between Quantum Theory and Classical Statistical Mechanics of Polyatomic Fluids.
    • (1981) J. Chem. Phys. , vol.74 , pp. 4078
    • Chandler, D.1    Wolynes, P.G.2
  • 168
  • 169
    • 0000797345 scopus 로고
    • On the Simulation of Quantum Systems: Path Integral Methods
    • B. J. Berne, and D. Thirumalai, Annu. Rev. Phys. Chem., 37, 401 (1986). On the Simulation of Quantum Systems: Path Integral Methods.
    • (1986) Annu. Rev. Phys. Chem. , vol.37 , pp. 401
    • Berne, B.J.1    Thirumalai, D.2
  • 170
    • 36549092577 scopus 로고
    • Path Integral Monte Carlo Studies of the Behavior of Excess Electrons in Simple Fluids
    • D. F. Coker, B. J. Berne, and D. Thirumalai, J. Chem. Phys., 86, 5689 (1987). Path Integral Monte Carlo Studies of the Behavior of Excess Electrons in Simple Fluids.
    • (1987) J. Chem. Phys. , vol.86 , pp. 5689
    • Coker, D.F.1    Berne, B.J.2    Thirumalai, D.3
  • 171
    • 0004098809 scopus 로고
    • Quantum Calculations on Excess Electrons in Disordered Media
    • J.-P. Jay-Gerlin and C. Ferradini, Eds., CRC Uniscience Press, New York
    • D. F. Coker and B. J. Berne, in Excess Electrons in Dielectric Media, J.-P. Jay-Gerlin and C. Ferradini, Eds., CRC Uniscience Press, New York, 1989, pp. 211-257. Quantum Calculations on Excess Electrons in Disordered Media.
    • (1989) Excess Electrons in Dielectric Media , pp. 211-257
    • Coker, D.F.1    Berne, B.J.2
  • 172
    • 2942639536 scopus 로고    scopus 로고
    • A Quantum Model for Water: Equilibrium and Dynamical Properties
    • J. Lobaugh and G. A. Voth, J. Chem. Phys., 106, 2400 (1997). A Quantum Model for Water: Equilibrium and Dynamical Properties.
    • (1997) J. Chem. Phys. , vol.106 , pp. 2400
    • Lobaugh, J.1    Voth, G.A.2
  • 174
    • 0000506263 scopus 로고
    • Path-integral Simulations of Pure Water
    • A. Wallqvist and B. J. Berne, Chem. Phys. Lett., 117, 214 (1985). Path-Integral Simulations of Pure Water.
    • (1985) Chem. Phys. Lett. , vol.117 , pp. 214
    • Wallqvist, A.1    Berne, B.J.2
  • 175
    • 0032172923 scopus 로고    scopus 로고
    • Hydrogen-bonding in Light and Heavy Water under Normal and Extreme Conditions
    • B. Guillot and Y. Guissani, Fluid Phase Equilib., 150-151, 19 (1998). Hydrogen-Bonding in Light and Heavy Water Under Normal and Extreme Conditions.
    • (1998) Fluid Phase Equilib. , vol.150-151 , pp. 19
    • Guillot, B.1    Guissani, Y.2
  • 176
    • 84944439488 scopus 로고
    • The Charge Distribution in the Water Molecule and the Calculation of the Intermolecular Forces
    • E. J. W. Verwey, Recl. Trav. Chim. Pay-Bas, 60, 887 (1941). The Charge Distribution in the Water Molecule and the Calculation of the Intermolecular Forces.
    • (1941) Recl. Trav. Chim. Pay-bas , vol.60 , pp. 887
    • Verwey, E.J.W.1
  • 177
    • 0001151903 scopus 로고
    • Molecular Association in Liquids. II. A Theory of the Structure of Water
    • J. A. Pople, Proc. R. Soc. London, 205A, 163 (1951). Molecular Association in Liquids. II. A Theory of the Structure of Water.
    • (1951) Proc. R. Soc. London , vol.205 A , pp. 163
    • Pople, J.A.1
  • 178
    • 0042841717 scopus 로고
    • Pairwise Additive Third Virial Coefficients for Multipolar Molecules: Application to Water Vapour
    • C. H. J. Johnson and T. H. Spurling, Aust. J. Chem., 24, 1567 (1971). Pairwise Additive Third Virial Coefficients for Multipolar Molecules: Application to Water Vapour.
    • (1971) Aust. J. Chem. , vol.24 , pp. 1567
    • Johnson, C.H.J.1    Spurling, T.H.2
  • 179
    • 0001013049 scopus 로고
    • The Lattice Energy of Ice and the Second Virial Coefficient of Water Vapor
    • J. S. Rowlinson, Trans. Faraday Soc., 47, 120 (1951). The Lattice Energy of Ice and the Second Virial Coefficient of Water Vapor.
    • (1951) Trans. Faraday Soc. , vol.47 , pp. 120
    • Rowlinson, J.S.1
  • 180
    • 0000492756 scopus 로고
    • Structure and Properties of Ice
    • N. Bjerrum, Science, 115, 385 (1952). Structure and Properties of Ice.
    • (1952) Science , vol.115 , pp. 385
    • Bjerrum, N.1
  • 181
    • 0000815097 scopus 로고
    • Molecular Dynamics Study of Temperature Effects on Water Structure and Kinetics
    • F. H. Stillinger and A. Rahman, J. Chem. Phys., 57, 1281 (1972). Molecular Dynamics Study of Temperature Effects on Water Structure and Kinetics.
    • (1972) J. Chem. Phys. , vol.57 , pp. 1281
    • Stillinger, F.H.1    Rahman, A.2
  • 183
    • 51149211502 scopus 로고
    • Improved Simulation of Liquid Water by Molecular Dynamics
    • F. H. Stillinger and A. Rahman, J. Chem. Phys., 60, 1545 (1974). Improved Simulation of Liquid Water by Molecular Dynamics.
    • (1974) J. Chem. Phys. , vol.60 , pp. 1545
    • Stillinger, F.H.1    Rahman, A.2
  • 184
    • 0000078250 scopus 로고    scopus 로고
    • Computer Simulation of Water Physisorption at Metal-water Interfaces
    • K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York
    • (a) J. C. Shelley and D. R. Bérard, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1998, Vol. 12, pp. 137-205. Computer Simulation of Water Physisorption at Metal-Water Interfaces.
    • (1998) Reviews in Computational Chemistry , vol.12 , pp. 137-205
    • Shelley, J.C.1    Bérard, D.R.2
  • 185
    • 0001825510 scopus 로고
    • Theory and Molecular Models for Water
    • I. Prigogine and S. A. Rice, Eds., Wiley, New York
    • (b) F. H. Stillinger,in Advances in Chemical Physics, I. Prigogine and S. A. Rice, Eds., Wiley, New York, 1975, Vol. 31, pp. 1-101. Theory and Molecular Models for Water.
    • (1975) Advances in Chemical Physics , vol.31 , pp. 1-101
    • Stillinger, F.H.1
  • 186
    • 0000966910 scopus 로고
    • An Accurate Potential for Deformable Water Molecules
    • R. O. Watts, Chem. Phys., 26, 367 (1977). An Accurate Potential for Deformable Water Molecules.
    • (1977) Chem. Phys. , vol.26 , pp. 367
    • Watts, R.O.1
  • 187
    • 0000913650 scopus 로고
    • The Structure, Thermodynamic Properties and Infrared Spectra of Liquid Water and Ice
    • J. R. Reimers and R. O. Watts, Chem. Phys., 91, 201 (1984). The Structure, Thermodynamic Properties and Infrared Spectra of Liquid Water and Ice.
    • (1984) Chem. Phys. , vol.91 , pp. 201
    • Reimers, J.R.1    Watts, R.O.2
  • 188
    • 0000177336 scopus 로고
    • Central-force Model for Liquid Water
    • H. L. Lemberg and F. H. Stillinger, J. Chem. Phys., 62, 1677 (1975). Central-Force Model for Liquid Water.
    • (1975) J. Chem. Phys. , vol.62 , pp. 1677
    • Lemberg, H.L.1    Stillinger, F.H.2
  • 189
    • 0001291272 scopus 로고
    • Study of a Central Force Model for Liquid Water by Molecular Dynamics
    • A. Rahman, F. H. Stillinger, and H. L. Lemberg, J. Chem. Phys., 63, 5223 (1975). Study of a Central Force Model for Liquid Water by Molecular Dynamics.
    • (1975) J. Chem. Phys. , vol.63 , pp. 5223
    • Rahman, A.1    Stillinger, F.H.2    Lemberg, H.L.3
  • 190
    • 0000054442 scopus 로고
    • Revised Central Force Potential for Water
    • F. H. Stillinger and A. Rahman, J. Chem. Phys., 68, 666 (1978). Revised Central Force Potential for Water.
    • (1978) J. Chem. Phys. , vol.68 , pp. 666
    • Stillinger, F.H.1    Rahman, A.2
  • 191
    • 0006532824 scopus 로고
    • HNC Solution for the Central Force Model for Liquid Water
    • R. A. Thuraisingham and H. L. Friedman, J. Chem. Phys., 78, 5772 (1983). HNC Solution for the Central Force Model for Liquid Water.
    • (1983) J. Chem. Phys. , vol.78 , pp. 5772
    • Thuraisingham, R.A.1    Friedman, H.L.2
  • 192
    • 21544479605 scopus 로고
    • Structure and Properties of the CF1 Central Force Model of Water: Integral Equation Theory
    • D.-M. Duh, D. N. Perera, and A. D. J. Haymet, J. Chem. Phys., 102, 3736 (1995). Structure and Properties of the CF1 Central Force Model of Water: Integral Equation Theory.
    • (1995) J. Chem. Phys. , vol.102 , pp. 3736
    • Duh, D.-M.1    Perera, D.N.2    Haymet, A.D.J.3
  • 193
    • 36749118608 scopus 로고
    • Study of the Structure of Molecular Complexes. XIII. Monte Carlo Simulation of Liquid Water with a Configuration Interaction Pair Potential
    • G. C. Lie and E. Clementi, J. Chem. Phys., 64, 2314 (1976). Study of the Structure of Molecular Complexes. XIII. Monte Carlo Simulation of Liquid Water with a Configuration Interaction Pair Potential.
    • (1976) J. Chem. Phys. , vol.64 , pp. 2314
    • Lie, G.C.1    Clementi, E.2
  • 194
    • 0011784684 scopus 로고
    • Molecular-dynamics Simulation of Liquid Water with an Ab Initio Flexible Water-water Interaction Potential
    • G. C. Lie and E. Clementi, Phys. Rev. A, 33, 2679 (1986). Molecular-Dynamics Simulation of Liquid Water with an Ab Initio Flexible Water-Water Interaction Potential.
    • (1986) Phys. Rev. A , vol.33 , pp. 2679
    • Lie, G.C.1    Clementi, E.2
  • 195
    • 0004718643 scopus 로고
    • The Effect of Molecular Vibrations on Calculated Second Virial Coefficients
    • K. Refson, G. C. Lie, and E. Clementi, J. Chem. Phys., 87, 3634 (1987). The Effect of Molecular Vibrations on Calculated Second Virial Coefficients.
    • (1987) J. Chem. Phys. , vol.87 , pp. 3634
    • Refson, K.1    Lie, G.C.2    Clementi, E.3
  • 196
    • 0000956045 scopus 로고
    • Monte Carlo Liquid Water Simulation with Four-body Interactions Included
    • J. Detrich, G. Corongiu, and E. Clementi, Chem. Phys. Lett., 112, 426 (1984). Monte Carlo Liquid Water Simulation with Four-Body Interactions Included.
    • (1984) Chem. Phys. Lett. , vol.112 , pp. 426
    • Detrich, J.1    Corongiu, G.2    Clementi, E.3
  • 197
    • 0001570966 scopus 로고
    • A Revised Empirical Potential for Conformational, Intermolecular, and Solvation Studies. 1. Evaluation of Problem and Description of Model
    • J. Snir, R. A. Nemenoff, and H. A. Scheraga, J. Phys. Chem., 82, 2497 (1979). A Revised Empirical Potential for Conformational, Intermolecular, and Solvation Studies. 1. Evaluation of Problem and Description of Model.
    • (1979) J. Phys. Chem. , vol.82 , pp. 2497
    • Snir, J.1    Nemenoff, R.A.2    Scheraga, H.A.3
  • 198
    • 0000807601 scopus 로고
    • A Revised Empirical Potential for Conformational, Intermolecular, and Solvation Studies. 2. Parameterization and Testing for Water and Saturated Organic Molecules
    • R. A. Nemenoff, J. Snir, and H. A. Scheraga, J. Phys. Chem., 82, 2504 (1979). A Revised Empirical Potential for Conformational, Intermolecular, and Solvation Studies. 2. Parameterization and Testing for Water and Saturated Organic Molecules.
    • (1979) J. Phys. Chem. , vol.82 , pp. 2504
    • Nemenoff, R.A.1    Snir, J.2    Scheraga, H.A.3
  • 199
    • 0017100947 scopus 로고
    • Theoretical Studies of Enzymic Reactions: Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme
    • A. Warshel and M. Levitt, J. Mol. Biol., 103, 227 (1976). Theoretical Studies of Enzymic Reactions: Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme.
    • (1976) J. Mol. Biol. , vol.103 , pp. 227
    • Warshel, A.1    Levitt, M.2
  • 200
    • 36749119203 scopus 로고
    • Use of a Non-pair-additive Intermolecular Potential Function to Fit Quantum-mechanical Data on Water Molecules Interactions
    • E. S. Campbell and M. Mezei, J. Chem. Phys., 67, 2338 (1977). Use of a Non-Pair-Additive Intermolecular Potential Function to Fit Quantum-Mechanical Data on Water Molecules Interactions.
    • (1977) J. Chem. Phys. , vol.67 , pp. 2338
    • Campbell, E.S.1    Mezei, M.2
  • 201
    • 36749115718 scopus 로고
    • Polarization Model for Water and Its Dissociation Products
    • F. H. Stillinger and C. W. David, J. Phys., 69, 1473 (1978). Polarization Model for Water and Its Dissociation Products.
    • (1978) J. Phys. , vol.69 , pp. 1473
    • Stillinger, F.H.1    David, C.W.2
  • 202
    • 0000016258 scopus 로고
    • Study of the Water Octamer Using the Polarization Model of Molecular Interactions
    • F. H. Stillinger and C. W. David, J. Chem. Phys., 73, 3384 (1980). Study of the Water Octamer Using the Polarization Model of Molecular Interactions.
    • (1980) J. Chem. Phys. , vol.73 , pp. 3384
    • Stillinger, F.H.1    David, C.W.2
  • 204
    • 33645858780 scopus 로고
    • Transferable Intermolecular Potential Functions for Liquid Water and Aqueous Solutions
    • W. L. Jorgensen, J. Am. Chem. Soc., 103, 335 (1981). Transferable Intermolecular Potential Functions for Liquid Water and Aqueous Solutions.
    • (1981) J. Am. Chem. Soc. , vol.103 , pp. 335
    • Jorgensen, W.L.1
  • 205
    • 0348210942 scopus 로고
    • An Orientational Perturbation Theory for Pure Liquid Water
    • T. Head-Gordon and F. H. Stillinger, J. Chem. Phys., 98, 3313 (1993). An Orientational Perturbation Theory for Pure Liquid Water.
    • (1993) J. Chem. Phys. , vol.98 , pp. 3313
    • Head-Gordon, T.1    Stillinger, F.H.2
  • 206
    • 0000737489 scopus 로고
    • A Local Mode Potential Function for the Water Molecule
    • J. R. Reimers and R. O. Watts, Mol. Phys., 52, 357 (1984). A Local Mode Potential Function for the Water Molecule.
    • (1984) Mol. Phys. , vol.52 , pp. 357
    • Reimers, J.R.1    Watts, R.O.2
  • 207
    • 0011493669 scopus 로고
    • An Improved Potential for Non-rigid Water Molecules in the Liquid Phase
    • P. Bopp, G. Jancso, and K. Heinzinger, Chem. Phys., Lett., 98, 129 (1983). An Improved Potential for Non-rigid Water Molecules in the Liquid Phase.
    • (1983) Chem. Phys., Lett. , vol.98 , pp. 129
    • Bopp, P.1    Jancso, G.2    Heinzinger, K.3
  • 208
    • 84947641147 scopus 로고
    • The Thermodynamics and Structure of Liquid Water. the Monte Carlo Method
    • G. N. Sarkisov, V. G. Dashevsky, and G. G. Malenkov, Mol. Phys., 27, 1249 (1974). The Thermodynamics and Structure of Liquid Water. The Monte Carlo Method.
    • (1974) Mol. Phys. , vol.27 , pp. 1249
    • Sarkisov, G.N.1    Dashevsky, V.G.2    Malenkov, G.G.3
  • 209
    • 0037520861 scopus 로고
    • The Solvation and Hydrophobic Interaction of Non-polar Molecules in Water in the Approximation of Interatomic Potentials: The Monte Carlo Method
    • V. G. Dashevsky and G. N. Sarkisov, Mol. Phys., 27, 271 (1974). The Solvation and Hydrophobic Interaction of Non-polar Molecules in Water in the Approximation of Interatomic Potentials: The Monte Carlo Method.
    • (1974) Mol. Phys. , vol.27 , pp. 271
    • Dashevsky, V.G.1    Sarkisov, G.N.2
  • 210
    • 84880918263 scopus 로고
    • A Molecular Dynamics Simulation of a Water Model with Intramolecular Degrees of Freedom
    • O. Teleman, B. Jönsson, and S. Engström, Mol. Phys. 60 193 (1989). A Molecular Dynamics Simulation of a Water Model with Intramolecular Degrees of Freedom.
    • (1989) Mol. Phys. , vol.60 , pp. 193
    • Teleman, O.1    Jönsson, B.2    Engström, S.3
  • 211
    • 0001268394 scopus 로고
    • The Role of Molecular Flexibility in Simulations of Water
    • J.-L. Barrat and I. R. McDonald, Mol. Phys., 70, 535 (1990). The Role of Molecular Flexibility in Simulations of Water.
    • (1990) Mol. Phys. , vol.70 , pp. 535
    • Barrat, J.-L.1    McDonald, I.R.2
  • 212
    • 0001624472 scopus 로고
    • Molecular Dynamics Simulation of Dielectric Properties of Water
    • J. Anderson, J. J. Ullo, and S. Yip, J. Chem. Phys., 87, 1726 (1987). Molecular Dynamics Simulation of Dielectric Properties of Water.
    • (1987) J. Chem. Phys. , vol.87 , pp. 1726
    • Anderson, J.1    Ullo, J.J.2    Yip, S.3
  • 213
    • 33845281730 scopus 로고
    • Simple Intramolecular Model Potentials for Water
    • L. X. Dang and B. M. Pettitt, J. Phys. Chem., 91, 3349 (1987). Simple Intramolecular Model Potentials for Water.
    • (1987) J. Phys. Chem. , vol.91 , pp. 3349
    • Dang, L.X.1    Pettitt, B.M.2
  • 214
    • 0041839638 scopus 로고
    • Ab Initio Potential Function of Flexible Water-water Interaction
    • B. J. Yoon and M. S. Jhon, Chem. Phys. Lett., 178, 253 (1991). Ab Initio Potential Function of Flexible Water-Water Interaction.
    • (1991) Chem. Phys. Lett. , vol.178 , pp. 253
    • Yoon, B.J.1    Jhon, M.S.2
  • 216
    • 84986519235 scopus 로고
    • Parameterization and Evaluation of a Flexible Water Model
    • D. M. Ferguson, J. Comput. Chem., 16, 501 (1995). Parameterization and Evaluation of a Flexible Water Model.
    • (1995) J. Comput. Chem. , vol.16 , pp. 501
    • Ferguson, D.M.1
  • 217
    • 0001603467 scopus 로고    scopus 로고
    • Comparison of Rigid and Flexible Simple Point Charge Water Models at Supercritical Conditions
    • T. I. Mizan, P. E. Savage, and R. M. Ziff, J. Comput. Chem. 17, 1757 (1996). Comparison of Rigid and Flexible Simple Point Charge Water Models at Supercritical Conditions.
    • (1996) J. Comput. Chem. , vol.17 , pp. 1757
    • Mizan, T.I.1    Savage, P.E.2    Ziff, R.M.3
  • 218
    • 0000910556 scopus 로고
    • Molecular Dynamics of Macromolecules in Water
    • M. Levitt, Chem. Scripta, 29A, 197 (1989). Molecular Dynamics of Macromolecules in Water.
    • (1989) Chem. Scripta , vol.29 A , pp. 197
    • Levitt, M.1
  • 219
    • 0000125216 scopus 로고    scopus 로고
    • Calibration and Testing of a Water Model fo Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution
    • M. Levitt, M. Hirshberg, R. Sharon, K. E. Laidig, and V. Daggett, J. Phys. Chem. B, 101, 5051 (1997). Calibration and Testing of a Water Model fo Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution.
    • (1997) J. Phys. Chem. B , vol.101 , pp. 5051
    • Levitt, M.1    Hirshberg, M.2    Sharon, R.3    Laidig, K.E.4    Daggett, V.5
  • 220
    • 33748667337 scopus 로고    scopus 로고
    • Soft Sticky Dipole Potential for Liquid Water: A New Model
    • Y. Liu and T. Ichiye, J. Phys. Chem., 100, 2723 (1996). Soft Sticky Dipole Potential for Liquid Water: A New Model.
    • (1996) J. Phys. Chem. , vol.100 , pp. 2723
    • Liu, Y.1    Ichiye, T.2
  • 221
    • 0001745912 scopus 로고
    • Polarizability Effects in a Four-charge Model for Water
    • R. E. Kozack and P. C. Jordan, J. Chem. Phys., 96, 3120 (1992). Polarizability Effects in a Four-Charge Model for Water.
    • (1992) J. Chem. Phys. , vol.96 , pp. 3120
    • Kozack, R.E.1    Jordan, P.C.2
  • 222
    • 0000651116 scopus 로고    scopus 로고
    • Molecular Dynamics Study of Water Clusters, Liquid and Liquid/Vapor Interface of Water with Many-body Potentials
    • L. X. Dang and T.-M. Chang, J. Chem. Phys., 106, 8149 (1997). Molecular Dynamics Study of Water Clusters, Liquid and Liquid/Vapor Interface of Water with Many-Body Potentials.
    • (1997) J. Chem. Phys. , vol.106 , pp. 8149
    • Dang, L.X.1    Chang, T.-M.2
  • 223
    • 36448998586 scopus 로고
    • Hydrogen Bonding and the Dielectric Constant in Liquid Water
    • M. Sprik, J. Chem. Phys., 95, 6762 (1991). Hydrogen Bonding and the Dielectric Constant in Liquid Water.
    • (1991) J. Chem. Phys. , vol.95 , pp. 6762
    • Sprik, M.1
  • 224
    • 36549094378 scopus 로고
    • Dielectric Relaxation in Water. Computer Simulations with the TIP4P Potential
    • M. Neumann, J. Chem. Phys., 85, 1567 (1986). Dielectric Relaxation in Water. Computer Simulations with the TIP4P Potential.
    • (1986) J. Chem. Phys. , vol.85 , pp. 1567
    • Neumann, M.1
  • 225
    • 0001539065 scopus 로고
    • Computer Simulations of the Dielectric Properties of Water: Studies of the Simple Point Charge and Transferable Intermolecular Potential Model
    • H. E. Alper and R. M. Levy, J. Chem. Phys., 91, 1242 (1989). Computer Simulations of the Dielectric Properties of Water: Studies of the Simple Point Charge and Transferable Intermolecular Potential Model.
    • (1989) J. Chem. Phys. , vol.91 , pp. 1242
    • Alper, H.E.1    Levy, R.M.2
  • 227
    • 0000804990 scopus 로고
    • A New Flexible/ Polarizable Water Model
    • S.-B. Zhu, S. Singh, and G. W. Robinson, J. Chem. Phys., 95, 2791 (1991). A New Flexible/ Polarizable Water Model.
    • (1991) J. Chem. Phys. , vol.95 , pp. 2791
    • Zhu, S.-B.1    Singh, S.2    Robinson, G.W.3
  • 228
    • 0028294214 scopus 로고
    • Translational and Rotational Diffusion of Proteins
    • P. E. Smith and W. F. van Gunsteren, J. Mol. Biol., 236, 629 (1994). Translational and Rotational Diffusion of Proteins.
    • (1994) J. Mol. Biol. , vol.236 , pp. 629
    • Smith, P.E.1    Van Gunsteren, W.F.2
  • 229
    • 0001458825 scopus 로고
    • The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics
    • S. W. Rick and B. J. Berne, J. Am. Chem. Soc., 116, 3949 (1994). The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 3949
    • Rick, S.W.1    Berne, B.J.2
  • 230
    • 0001735701 scopus 로고
    • nIncorporating Electric Polarizabilities in Water-water Interaction Potentials
    • S. Kuwajima and A. Warshel, J. Phys. Chem., 94, 460 (1990). nIncorporating Electric Polarizabilities in Water-Water Interaction Potentials.
    • (1990) J. Phys. Chem. , vol.94 , pp. 460
    • Kuwajima, S.1    Warshel, A.2
  • 231
    • 33751500276 scopus 로고
    • A New Intermolecular Energy Calculation Scheme: Applications to Potential Surface and Liquid Properties of Water
    • A. Wallqvist, P. Ahlström, and G. Karlström J. Phys. Chem., 95, 4922 (1991). Additions and Corrections To: "A New Intermolecular Energy Calculation Scheme: Applications to Potential Surface and Liquid Properties of Water."
    • (1991) J. Phys. Chem. , vol.95 , pp. 4922
    • Wallqvist, A.1    Ahlström, P.2    Karlström, G.3
  • 232
    • 84990651410 scopus 로고
    • Molecular Dynamics Simulation for Liquid Water Using a Polarizable and Flexible Potential
    • G. Corongiu, Int. J. Quantum Chem., 42, 1209 (1992). Molecular Dynamics Simulation for Liquid Water Using a Polarizable and Flexible Potential.
    • (1992) Int. J. Quantum Chem. , vol.42 , pp. 1209
    • Corongiu, G.1
  • 233
    • 0000324689 scopus 로고
    • Liquid Water with an Ab Init7io Potential: X-ray and Neutron Scattering from 238 to 268 K
    • G. Corongiu and E. Clementi, J. Chem. Phys., 97, 2030 (1992). Liquid Water with an Ab Init7io Potential: X-Ray and Neutron Scattering from 238 to 268 K.
    • (1992) J. Chem. Phys. , vol.97 , pp. 2030
    • Corongiu, G.1    Clementi, E.2
  • 234
    • 11644317105 scopus 로고
    • A New Water Potential Including Polarization: Applications to Gas-phase, Liquid, and Crystal Properties of Water
    • P. Cieplak, P. Kollmann, and T. Lybrand, J. Chem. Phys., 92, 6755 (1990). A New Water Potential Including Polarization: Applications to Gas-Phase, Liquid, and Crystal Properties of Water.
    • (1990) J. Chem. Phys. , vol.92 , pp. 6755
    • Cieplak, P.1    Kollmann, P.2    Lybrand, T.3
  • 235
    • 36449006584 scopus 로고
    • The Nonadditive Intermolecular Potential for Water Revised
    • L. X. Dang, J. Chem. Phys., 97, 2659 (1992). The Nonadditive Intermolecular Potential for Water Revised.
    • (1992) J. Chem. Phys. , vol.97 , pp. 2659
    • Dang, L.X.1
  • 236
    • 33645724429 scopus 로고
    • Structure and Properties of Neat Liquids Using Nonadditive Molecular Dynamics: Water, Methanol, and N-methylacetamide
    • J. W. Caldwell and P. A. Kollman, J. Phys. Chem., 99, 6208 (1995). Structure and Properties of Neat Liquids Using Nonadditive Molecular Dynamics: Water, Methanol, and N-Methylacetamide.
    • (1995) J. Phys. Chem. , vol.99 , pp. 6208
    • Caldwell, J.W.1    Kollman, P.A.2
  • 237
    • 0030396949 scopus 로고    scopus 로고
    • Dielectric Constant of Polarizable Water at Elevated Temperatures
    • R. D. Mountain, J. Chem. Phys., 105, 10496 (1996). Dielectric Constant of Polarizable Water At Elevated Temperatures.
    • (1996) J. Chem. Phys. , vol.105 , pp. 10496
    • Mountain, R.D.1
  • 238
    • 0032173293 scopus 로고    scopus 로고
    • Simple Transferable Intermolecular Potential for the Molecular Simulation of Water over Wide Ranges of State Conditions
    • A. A. Chialvo and P. T. Cummings, Fluid Phase Equilib., 150-151 73 (1998). Simple Transferable Intermolecular Potential for the Molecular Simulation of Water Over Wide Ranges of State Conditions.
    • (1998) Fluid Phase Equilib. , vol.150-151 , pp. 73
    • Chialvo, A.A.1    Cummings, P.T.2
  • 239
    • 0000308795 scopus 로고
    • Non-additivity in an Analytical Intermolecular Potential: The Water-water Interaction
    • H. Saint-Martin, C. Medina-Llanos, and I. Ortega-Blake, J. Chem. Phys. 93, 6448 (1990). Non-additivity in an Analytical Intermolecular Potential: the Water-Water Interaction.
    • (1990) J. Chem. Phys. , vol.93 , pp. 6448
    • Saint-Martin, H.1    Medina-Llanos, C.2    Ortega-Blake, I.3
  • 240
    • 0042340812 scopus 로고
    • Simple Polarizable Models for Water
    • H. J. White, Jr., J. V. Sengers, D. B. Neumann, and J. C. Bellows, Eds., Begell House, New York
    • P. G. Kusalik and I. M. Svishchev, in Physical Chemistry of Aqueous Systems, H. J. White, Jr., J. V. Sengers, D. B. Neumann, and J. C. Bellows, Eds., Begell House, New York, 1995, pp. 229-236. Simple Polarizable Models for Water.
    • (1995) Physical Chemistry of Aqueous Systems , pp. 229-236
    • Kusalik, P.G.1    Svishchev, I.M.2
  • 241
    • 0001719134 scopus 로고    scopus 로고
    • Electrofreezing of Liquid Water: A Microscopic Perspective
    • I. M. Svishchev and P. G. Kusalik, J. Am. Chem. Soc., 118, 649 (1996). Electrofreezing of Liquid Water: A Microscopic Perspective.
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 649
    • Svishchev, I.M.1    Kusalik, P.G.2
  • 242
    • 0005659931 scopus 로고
    • An Interpretation of Bond Lengths and a Classification of Bonds
    • R. T. Sanderson, Science, 114, 670 (1951). An Interpretation of Bond Lengths and a Classification of Bonds.
    • (1951) Science , vol.114 , pp. 670
    • Sanderson, R.T.1
  • 243
    • 0000194405 scopus 로고
    • Calculation of the Third Virial Coefficient of Water
    • P. G. Kusalik, F. Linden, and I. M. Svishchev, J. Chem. Phys., 103, 10169 (1995). Calculation of the Third Virial Coefficient of Water.
    • (1995) J. Chem. Phys. , vol.103 , pp. 10169
    • Kusalik, P.G.1    Linden, F.2    Svishchev, I.M.3
  • 244
    • 33751158545 scopus 로고
    • An Anisotropic Polarizable Water Model: Incorporation of All-atom Polarizabilities into Molecular Mechanics Force Fields
    • D. N. Bernardo, Y. Ding, K. Krogh-Jespersen, and R. M. Levy, J. Phys. Chem 98, 4180 (1994). An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields.
    • (1994) J. Phys. Chem , vol.98 , pp. 4180
    • Bernardo, D.N.1    Ding, Y.2    Krogh-Jespersen, K.3    Levy, R.M.4
  • 245
    • 36449008867 scopus 로고
    • Sensitivity Analysis of Water Thermodynamics
    • S.-B. Zhu and C. F. Wong, J. Chem. Phys., 98, 8892 (1993). Sensitivity Analysis of Water Thermodynamics.
    • (1993) J. Chem. Phys. , vol.98 , pp. 8892
    • Zhu, S.-B.1    Wong, C.F.2
  • 246
    • 0000471729 scopus 로고
    • Sensitivity Analysis of a Polarizable Water Model
    • S.-B. Zhu and C. F. Wong, J. Phys. Chem., 98, 4695 (1994). Sensitivity Analysis of a Polarizable Water Model.
    • (1994) J. Phys. Chem. , vol.98 , pp. 4695
    • Zhu, S.-B.1    Wong, C.F.2
  • 247
    • 0003790282 scopus 로고    scopus 로고
    • Sensitivity Analysis in Biomolecular Simulation
    • K. B. Lipkowitz and D. B. Boyd, Eds., Wiley, New York
    • C. F. Wong, T. Thacher, and H. Rabitz, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley, New York, 1998, Vol. 12, pp. 281-326. Sensitivity Analysis in Biomolecular Simulation.
    • (1998) Reviews in Computational Chemistry , vol.12 , pp. 281-326
    • Wong, C.F.1    Thacher, T.2    Rabitz, H.3
  • 248
    • 0009649205 scopus 로고    scopus 로고
    • NISTIR 5778, National Institute of Standards and Technology, (Available from NTIS, Springfield, VA, Order no. PB96-147889/AS.)
    • R. D. Mountain and A. Wallqvist, A Collection of Results for the SPC/E Water Model, NISTIR 5778, National Institute of Standards and Technology, 1996. (Available from NTIS, Springfield, VA, Order no. PB96-147889/AS.)
    • (1996) A Collection of Results for the SPC/E Water Model
    • Mountain, R.D.1    Wallqvist, A.2
  • 249
    • 0042841716 scopus 로고    scopus 로고
    • NISTIR 6028, National Institute of Standards and Technology, Gaithersburg, MD
    • R. D. Mountain, Molecular Dynamics and Hydrogen Bonds in Water, NISTIR 6028, National Institute of Standards and Technology, Gaithersburg, MD, 1997.
    • (1997) Molecular Dynamics and Hydrogen Bonds in Water
    • Mountain, R.D.1
  • 250
    • 0002639386 scopus 로고
    • Interactions in Aqueous Solution
    • H. A. Scheraga, Acc. Chem. Res., 12, 7 (1979). Interactions in Aqueous Solution.
    • (1979) Acc. Chem. Res. , vol.12 , pp. 7
    • Scheraga, H.A.1
  • 251
    • 36849096669 scopus 로고
    • Solute-solute Interactions in Aqueous Solutions
    • J. J. Kozak, W. S. Knight, and W. Kauzmann, J. Chem. Phys., 48, 675 (1968). Solute-Solute Interactions in Aqueous Solutions.
    • (1968) J. Chem. Phys. , vol.48 , pp. 675
    • Kozak, J.J.1    Knight, W.S.2    Kauzmann, W.3
  • 252
    • 84962367344 scopus 로고
    • Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials
    • K. B. Lipkowitz and D. B. Boyd Eds., VCH Publishers, New York
    • J. Gao in Reviews of Computational Chemistry, K. B. Lipkowitz and D. B. Boyd Eds., VCH Publishers, New York, 1995, Vol. 7, pp. 110-185. Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials.
    • (1995) Reviews of Computational Chemistry , vol.7 , pp. 110-185
    • Gao, J.1
  • 253
    • 84986430566 scopus 로고
    • Incorporating Solvent and Ionic Screening into Molecular Dynamics Using the Finite-difference Poisson-boltzmann Method
    • K. Sharp J. Comput. Chem., 12, 454 (1991). Incorporating Solvent and Ionic Screening into Molecular Dynamics Using the Finite-Difference Poisson-Boltzmann Method.
    • (1991) J. Comput. Chem. , vol.12 , pp. 454
    • Sharp, K.1
  • 254
    • 0001389474 scopus 로고
    • An Extended Linear Response Method for Determining Free Energies of Hydration
    • H. A. Carlson and W. L. Jorgensen, J. Phys. Chem., 99, 10667 (1995). An Extended Linear Response Method for Determining Free Energies of Hydration.
    • (1995) J. Phys. Chem. , vol.99 , pp. 10667
    • Carlson, H.A.1    Jorgensen, W.L.2
  • 256
    • 0026076082 scopus 로고
    • Empirical Solvation Models Can Be Used to Differentiate Native from Near-native Conformations of Bovine Pancreatic Trypsin Inhibitor
    • J. Vila, R. L. Williams, M. Vasquez, and H. A. Scheraga, Proteins: Struct., Funct., Genet., 10, 199 (1991). Empirical Solvation Models Can Be Used to Differentiate Native From Near-Native Conformations of Bovine Pancreatic Trypsin Inhibitor.
    • (1991) Proteins: Struct., Funct., Genet. , vol.10 , pp. 199
    • Vila, J.1    Williams, R.L.2    Vasquez, M.3    Scheraga, H.A.4
  • 257
    • 0029970351 scopus 로고    scopus 로고
    • An Efficient Mean Solvation Force Model for Use in Molecular Dynamics Simulations of Proteins in Aqueous Solution
    • F. Fraternali and W. F. van Gunsteren, J. Mol. Biol., 256, 939 (1996). An Efficient Mean Solvation Force Model for Use in Molecular Dynamics Simulations of Proteins in Aqueous Solution.
    • (1996) J. Mol. Biol. , vol.256 , pp. 939
    • Fraternali, F.1    Van Gunsteren, W.F.2
  • 258
    • 0041339010 scopus 로고
    • Potential Energy Models of Biological Macromolecules: A Case for Ab Initio Quantum Chemistry
    • J. A. C. Rullmann and P. T. Van Duijnen, Rep. Mol. Theory, 1, 1 (1990). Potential Energy Models of Biological Macromolecules: A Case for Ab Initio Quantum Chemistry.
    • (1990) Rep. Mol. Theory , vol.1 , pp. 1
    • Rullmann, J.A.C.1    Van Duijnen, P.T.2
  • 259
    • 46149133757 scopus 로고
    • A New Determination of the Structure of Water at 25°C
    • A. K. Soper and M. G. Phillips, Chem. Phys., 107, 47 (1986). A New Determination of the Structure of Water At 25°C.
    • (1986) Chem. Phys. , vol.107 , pp. 47
    • Soper, A.K.1    Phillips, M.G.2
  • 260
    • 4444340929 scopus 로고
    • Rotational-vibration Spectra of the Deuteriated Water Vapor
    • W. S. Benedict, N. Gailar and E. K. Plyler, J. Chem. Phys., 24, 1139 (1956). Rotational-Vibration Spectra of the Deuteriated Water Vapor.
    • (1956) J. Chem. Phys. , vol.24 , pp. 1139
    • Benedict, W.S.1    Gailar, N.2    Plyler, E.K.3
  • 261
  • 262
    • 0041419041 scopus 로고
    • Partially Deuteriated Water Dimers: Microwave Spectra and Structure
    • J. A. Odutola and T. R. Dyke, J. Chem. Phys., 72, 5062 (1980). Partially Deuteriated Water Dimers: Microwave Spectra and Structure.
    • (1980) J. Chem. Phys. , vol.72 , pp. 5062
    • Odutola, J.A.1    Dyke, T.R.2
  • 263
    • 0001068478 scopus 로고
    • The Rayleigh Depolarization Ratio and Rotational Raman Spectrum of Water Vapor and the Polarizability Components for the Water Molecule
    • W. F. Murphy, J. Chem. Phys., 67, 5877 (1977). The Rayleigh Depolarization Ratio and Rotational Raman Spectrum of Water Vapor and the Polarizability Components for the Water Molecule.
    • (1977) J. Chem. Phys. , vol.67 , pp. 5877
    • Murphy, W.F.1
  • 264
    • 0001659987 scopus 로고
    • Water above Its Boiling Point: Study of the Temperature and Density Dependence of the Partial Pair Correlation Functions. I. Neutron Diffraction Experiments
    • P. Postorino, M. A. Ricci, and A. K. Soper, J. Chem. Phys., 101, 4123 (1994). Water Above Its Boiling Point: Study of the Temperature and Density Dependence of the Partial Pair Correlation Functions. I. Neutron Diffraction Experiments.
    • (1994) J. Chem. Phys. , vol.101 , pp. 4123
    • Postorino, P.1    Ricci, M.A.2    Soper, A.K.3
  • 265
    • 0343017595 scopus 로고
    • Liquid Water: Molecular Correlation Functions from X-ray Diffraction
    • A. H. Narten and H. A. Levy, J. Chem. Phys., 55, 2263 (1971). Liquid Water: Molecular Correlation Functions From X-Ray Diffraction.
    • (1971) J. Chem. Phys. , vol.55 , pp. 2263
    • Narten, A.H.1    Levy, H.A.2
  • 266
    • 0000298606 scopus 로고    scopus 로고
    • Polarizable Point-charge Model for Water: Results under Normal and Extreme Conditions
    • I. M. Svishchev, P. G. Kusalik, J. Wang, and R. J. Boyd, J. Chem. Phys., 105, 4742 (1996). Polarizable Point-Charge Model for Water: Results Under Normal and Extreme Conditions.
    • (1996) J. Chem. Phys. , vol.105 , pp. 4742
    • Svishchev, I.M.1    Kusalik, P.G.2    Wang, J.3    Boyd, R.J.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.