Constant temperature molecular dynamics calculation on Lennard‐Jones fluid and its application to watera)
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[1] Harold A. Scheraga,et al. Structure and dynamics of the “configuration interaction” model of liquid water , 1981 .
[2] K. Nakanishi,et al. Molecular dynamics studies of Lennard-Jones liquid mixtures. I. Role of attractive term in the behavior of one different particle , 1976 .
[3] Susumu Okazaki,et al. Computer experiments on aqueous solution. I. Monte Carlo calculation on the hydration of methanol in an infinitely dilute aqueous solution with a new water–methanol pair potential , 1983 .
[4] Harold A. Scheraga,et al. Structure of Water and Hydrophobic Bonding in Proteins. I. A Model for the Thermodynamic Properties of Liquid Water , 1962 .
[5] K. Nakanishi,et al. Hydration structure around a non-electrolyte molecule as revealed by monte carlo calculation: have you seen the “iceberg”? , 1981 .
[6] L. C. Snyder. The deuteron quadrupole coupling constant in CD3F , 1978 .
[7] Felix Franks,et al. Water:A Comprehensive Treatise , 1972 .
[8] L. V. Woodcock. Isothermal molecular dynamics calculations for liquid salts , 1971 .
[9] O. Matsuoka,et al. CI study of the water dimer potential surface , 1976 .
[10] Frank H. Stillinger,et al. Molecular Dynamics Study of Temperature Effects on Water Structure and Kinetics , 1972 .
[11] Denis J. Evans,et al. On the representatation of orientation space , 1977 .
[12] M. Mezei,et al. Further quasicomponent distribution function analysis of liquid water. Temperature dependence of the results , 1982 .
[13] J. M. Haile,et al. Molecular dynamics simulations extended to various ensembles. I. Equilibrium properties in the isoenthalpic–isobaric ensemble , 1980 .
[14] F. Stillinger,et al. Improved simulation of liquid water by molecular dynamics , 1974 .
[15] C. F. Curtiss,et al. Molecular Theory Of Gases And Liquids , 1954 .
[16] B. Alder,et al. Studies in Molecular Dynamics. I. General Method , 1959 .
[17] L. Verlet. Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules , 1967 .
[18] H. C. Andersen. Molecular dynamics simulations at constant pressure and/or temperature , 1980 .