On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice
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Yehuda B. Band | Jer-Lai Kuo | James V. Coe | Sherwin J. Singer | S. J. Singer | Lars Ojamäe | J. Kuo | L. Ojamäe | J. V. Coe | Y. Band
[1] David J. Wales,et al. Coexistence in small inert gas clusters , 1993 .
[2] Thomas A. Weber,et al. Dynamics of structural transitions in liquids , 1983 .
[3] Sherwin J. Singer,et al. Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures with Applications to the Neutral and Protonated Water Cube and Dodecahedral Clusters , 1998 .
[4] V. Buch,et al. Simulations of H2O Solid, Liquid, and Clusters, with an Emphasis on Ferroelectric Ordering Transition in Hexagonal Ice , 1998 .
[5] D. C. Clary,et al. The Water Dipole Moment in Water Clusters , 1997, Science.
[6] C. J. Tsai,et al. Theoretical study of the (H2O)6 cluster , 1993 .
[7] J. Stewart. Optimization of parameters for semiempirical methods II. Applications , 1989 .
[8] J. J. Burton. Vibrational Frequencies and Entropies of Small Clusters of Atoms , 1972 .
[9] R. Whitworth,et al. A determination of the crystal structure of ice XI , 1989 .
[10] Chick C. Wilson,et al. Single-Crystal Neutron Diffraction Studies of the Structure of Ice XI , 1997 .
[11] A. Kolesnikov,et al. Inelastic neutron scattering investigation of Greenland ices , 2000 .
[12] Jonathan P. K. Doye,et al. Calculation of thermodynamic properties of small Lennard‐Jones clusters incorporating anharmonicity , 1995 .
[13] E. Davidson,et al. Structure of ice Ih. Ab initio two- and three-body water-water potentials and geometry optimization , 1985 .
[14] K. Jordan,et al. Low-Energy Structures and Vibrational Frequencies of the Water Hexamer: Comparison with Benzene-(H2O)6 , 1994 .
[15] William C. Herndon,et al. Graph theoretical analysis of water clusters , 1991 .
[16] Isaiah Shavitt,et al. Potential models for simulations of the solvated proton in water , 1998 .
[17] Jongseob Kim,et al. Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies , 1998 .
[18] Y. Tajima,et al. Calorimetric study of phase transition in hexagonal ice doped with alkali hydroxides , 1984 .
[19] M. J. Iedema,et al. Reply to comment on ''Ferroelectricity in Water Ice'' , 1999 .
[20] Thomas A. Weber,et al. Hidden structure in liquids , 1982 .
[21] Wayne Pullan,et al. Genetic operators for the atomic cluster problem , 1997 .
[22] Paul G. Mezey,et al. Potential Energy Hypersurfaces , 1987 .
[23] Y. Tajima,et al. Calorimetric study of a phase transition in D2O ice Ih doped with KOD: Ice XI , 1986 .
[24] Walter Kauzmann,et al. The Structure and Properties of Water , 1969 .
[25] David Jackson McGinty,et al. Vapor phase homogeneous nucleation and the thermodynamic properties of small clusters of argon atoms , 1971 .
[26] R. Whitworth,et al. Thermally-Stimulated Depolarization Studies of the Ice XI−Ice Ih Phase Transition , 1997 .
[27] K. Jordan,et al. Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H2O)6 , 1998 .
[28] J. Tse,et al. Comments on “Further evidence for the existence of two kinds of H-bonds in ice Ih” by Li et al , 1995 .
[29] N. Bjerrum. Structure and Properties of Ice. , 1952, Science.
[30] K. Jordan,et al. Infrared Spectrum of a Molecular Ice Cube: The S4 and D2d Water Octamers in Benzene-(Water)8 , 1997 .
[31] John F. Nagle,et al. Lattice Statistics of Hydrogen Bonded Crystals. I. The Residual Entropy of Ice , 1966 .
[32] Y. Tajima,et al. Phase transition in KOH-doped hexagonal ice , 1982, Nature.
[33] L. Pauling. The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement , 1935 .
[34] R. Whitworth,et al. A high resolution neutron powder diffraction study of D2O ice XI , 1996 .
[35] Eberhard R. Hilf,et al. The structure of small clusters: Multiple normal-modes model , 1993 .
[36] G. Fitzgerald,et al. Structures of the water hexamer using density functional methods , 1994 .
[37] R. Howe. THE POSSIBLE ORDERED STRUCTURES OF ICE Ih , 1987 .
[38] F. Stillinger,et al. Residual Entropy of Ice , 1964 .
[39] J. D. Bernal,et al. A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions , 1933 .
[40] Frank Harary,et al. Graph Theory , 2016 .
[41] F. Stillinger,et al. Proton Distribution in Ice and the Kirkwood Correlation Factor , 1972 .
[42] O. Watanabe,et al. Proton ordering in Antarctic ice observed by Raman and neutron scattering , 1998 .
[43] J. Reimers,et al. Unit cells for the simulation of hexagonal ice , 1997 .
[44] J. W. Stout,et al. The Entropy of Water and the Third Law of Thermodynamics. The Heat Capacity of Ice from 15 to 273°K. , 1936 .
[45] John Lekner,et al. Energetics of hydrogen ordering in ice , 1998 .
[46] D. Ross,et al. Evidence for two kinds of hydrogen bond in ice , 1993, Nature.
[47] W. Hess,et al. Ferroelectricity in Water Ice , 1998 .
[48] Richard C. Ward,et al. The equilibrium low‐temperature structure of ice , 1985 .
[49] R. Whitworth,et al. Evidence for ferroelectric ordering of ice Ih , 1995 .
[50] S. J. Singer,et al. Enumeration and Evaluation of the Water Hexamer Cage Structure , 2000 .
[51] E. Davidson,et al. A proposed antiferroelectric structure for proton ordered ice Ih , 1984 .