Electric fields in ice and near water clusters
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[1] H. Jónsson,et al. Elastic sheet method for identifying atoms in molecules , 1999 .
[2] Hannes Jónsson,et al. Multipole moments of water molecules in clusters and ice Ih from first principles calculations , 1999 .
[3] A. Alavi,et al. The electrostatic properties of water molecules in condensed phases: an ab initio study , 1999 .
[4] Michele Parrinello,et al. Water Molecule Dipole in the Gas and in the Liquid Phase , 1999 .
[5] Sotiris S. Xantheas,et al. The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n=2–21) and the phonon spectrum of ice Ih , 1999 .
[6] H. Jónsson,et al. Molecular multipole moments of water molecules in ice Ih , 1998 .
[7] Claude Millot,et al. Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties , 1998 .
[8] Richard J. Saykally,et al. Terahertz Laser Vibration−Rotation Tunneling Spectroscopy and Dipole Moment of a Cage Form of the Water Hexamer , 1997 .
[9] L. Dang,et al. MOLECULAR DYNAMICS STUDY OF WATER CLUSTERS, LIQUID, AND LIQUID-VAPOR INTERFACE OF WATER WITH MANY-BODY POTENTIALS , 1997 .
[10] D. C. Clary,et al. The Water Dipole Moment in Water Clusters , 1997, Science.
[11] R. Jones,et al. Cooperative polarisation in ice Ih and the unusual strength of the hydrogen bond , 1996 .
[12] B. Silvi,et al. Dipole moment of the water molecule in the condensed phase: a periodic Hartree-Fock estimate , 1995 .
[13] Sotiris S. Xantheas,et al. AB INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)N, N=1-6. III: COMPARISON OF DENSITY FUNCTIONAL WITH MP2 RESULTS , 1995 .
[14] Dennis R. Salahub,et al. A combined density functional and molecular dynamics simulation of a quantum water molecule in aqueous solution , 1994 .
[15] M. Parrinello,et al. Properties of supercritical water: an ab initio simulation , 1994 .
[16] Sotiris S. Xantheas,et al. Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra , 1993 .
[17] Kari Laasonen,et al. ‘‘Ab initio’’ liquid water , 1993 .
[18] T. Dunning,et al. The structure of the water trimer from ab initio calculations , 1993 .
[19] Lee,et al. Ab initio studies on the structural and dynamical properties of ice. , 1993, Physical review. B, Condensed matter.
[20] A. Stone,et al. Towards an accurate intermolecular potential for water , 1992 .
[21] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[22] Michiel Sprik,et al. Hydrogen bonding and the static dielectric constant in liquid water , 1991 .
[23] Martins,et al. Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.
[24] Peter A. Kollman,et al. Implementation of nonadditive intermolecular potentials by use of molecular dynamics: development of a water-water potential and water-ion cluster interactions , 1990 .
[25] Paul G. Mezey,et al. A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions , 1989 .
[26] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[27] John E. Carpenter,et al. Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure , 1988 .
[28] J. D. Augspurger,et al. Geometrical dependence of the electrical properties of H+3 , 1988 .
[29] C. E. Dykstra. Nature of intermolecular electrical interactions in clusters , 1987 .
[30] Clifford E. Dykstra,et al. A theory of vibrational transition frequency shifts due to hydrogen bonding , 1986 .
[31] C. E. Dykstra,et al. Vibrational motion effects on molecular polarizabilities. Shifts in vibrational transition frequencies and transition moments of lithium hydride from applied electrical fields , 1985 .
[32] P. Kollman,et al. Water–water and water–ion potential functions including terms for many body effects , 1985 .
[33] W. L. Jorgensen,et al. Comparison of simple potential functions for simulating liquid water , 1983 .
[34] Anthony J. Stone,et al. Distributed multipole analysis, or how to describe a molecular charge distribution , 1981 .
[35] D. Adams. Theory of the dielectric constant of ice , 1981, Nature.
[36] J. E. Quinn,et al. Cooperative effects in simulated water , 1979, Nature.
[37] William F. Murphy,et al. The Rayleigh depolarization ratio and rotational Raman spectrum of water vapor and the polarizability components for the water molecule , 1977 .
[38] John S. Muenter,et al. Electric dipole moments of low J states of H2O and D2O , 1973 .
[39] Joseph Callaway,et al. Inhomogeneous Electron Gas , 1973 .
[40] A. Dymanus,et al. Magnetic Properties and Molecular Quadrupole Tensor of the Water Molecule by Beam‐Maser Zeeman Spectroscopy , 1970 .
[41] C. Coulson,et al. Interactions of H2O molecules in ice I. The dipole moment of an H2O molecule in ice , 1966, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[42] Klaus Ruedenberg,et al. Localized Atomic and Molecular Orbitals , 1963 .
[43] R. S. Mulliken. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I , 1955 .
[44] J. D. Bernal,et al. A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions , 1933 .
[45] S. Xantheas. Significance of higher-order many-body interaction energy terms in water clusters and bulk water , 1996 .
[46] M. Ratner,et al. Advances in Molecular Vibrations and Collision Dynamics , 1991 .
[47] R. Bader. Atoms in molecules : a quantum theory , 1990 .
[48] E. Whalley. The Distortion of a Water Molecule in Ice , 1978, Journal of Glaciology.