A molecular dynamics computer simulation study of room-temperature ionic liquids. I. Equilibrium solvation structure and free energetics.
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[1] Y. Shim,et al. A molecular dynamics computer simulation study of room-temperature ionic liquids. II. Equilibrium and nonequilibrium solvation dynamics. , 2005, The Journal of chemical physics.
[2] D. Armstrong,et al. Dynamic Solvation in Room-Temperature Ionic Liquids , 2004 .
[3] M. Maroncelli,et al. Solvation Dynamics and Rotation of Coumarin 153 in Alkylphosphonium Ionic Liquids , 2004 .
[4] M. Ribeiro,et al. Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: a systematic computer simulation study. , 2004, The Journal of chemical physics.
[5] A. Pádua,et al. Modeling Ionic Liquids Using a Systematic All-Atom Force Field , 2004 .
[6] Mark N. Kobrak,et al. Molecular Dynamics Study of Polarity in Room-Temperature Ionic Liquids , 2004 .
[7] C. Gordon,et al. Quasielastic neutron scattering characterization of the relaxation processes in a room temperature ionic liquid , 2003 .
[8] Mahn‐Soo Choi,et al. Solvation in molecular ionic liquids , 2003 .
[9] K. Wynne,et al. The effects of anion and cation substitution on the ultrafast solvent dynamics of ionic liquids: A time-resolved optical Kerr-effect spectroscopic study , 2003 .
[10] R. Lynden-Bell,et al. Why are aromatic compounds more soluble than aliphatic compounds in dimethylimidazolium ionic liquids? A simulation study , 2003 .
[11] M. Maroncelli,et al. Solute Rotation and Solvation Dynamics in a Room-Temperature Ionic Liquid , 2003 .
[12] R. Evans,et al. Effect of a nearby charge-ordered phase on correlation functions in ionic systems , 2003 .
[13] H. Stassen,et al. Computational Study of Room Temperature Molten Salts Composed by 1-Alkyl-3-methylimidazolium CationsForce-Field Proposal and Validation , 2002 .
[14] E. Maginn,et al. Molecular Dynamics Study of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate , 2002 .
[15] B. Berne,et al. Computer simulation of a green chemistry room-temperature ionic solvent , 2002 .
[16] A. Samanta,et al. Steady-State and Time-Resolved Fluorescence Behavior of C153 and PRODAN in Room-Temperature Ionic Liquids , 2002 .
[17] S. Pandey,et al. Behavior of the solvatochromic probes Reichardt’s dye, pyrene, dansylamide, Nile Red and 1-pyrenecarbaldehyde within the room-temperature ionic liquid bmimPF6 , 2001 .
[18] Sheila N. Baker,et al. The Cybotactic Region Surrounding Fluorescent Probes Dissolved in 1-Butyl-3-methylimidazolium Hexafluorophosphate: Effects of Temperature and Added Carbon Dioxide , 2001 .
[19] S. Price,et al. Intermolecular potentials for simulations of liquid imidazolium salts , 2001 .
[20] K. R. Seddon,et al. Polarity study of some 1‐alkyl‐3‐methylimidazolium ambient‐temperature ionic liquids with the solvatochromic dye, Nile Red , 2000 .
[21] D. Wolf,et al. Molecular dynamics study of screening in ionic fluids , 2000 .
[22] William L. Jorgensen,et al. Host–guest chemistry of rotaxanes and catenanes: application of a polarizable all-atom force field to cyclobis(paraquat-p-phenylene) complexes with disubstituted benzenes and biphenyls† , 1999 .
[23] J. Hansen,et al. New approaches to problems in liquid state theory : inhomogeneities and phase separation in simple, complex, and quantum fluids , 1999 .
[24] H. -. Kim,et al. Electrostriction effects on electron transfer reactions in solution. I. Adiabatic regime , 1997 .
[25] J. Bader,et al. Solvation energies and electronic spectra in polar, polarizable media: Simulation tests of dielectric continuum theory , 1996 .
[26] P. Kollman,et al. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules , 1995 .
[27] J. Hynes,et al. Solvation free energies and solvent force constants , 1992 .
[28] E. Carter,et al. Solvation dynamics for an ion pair in a polar solvent: Time‐dependent fluorescence and photochemical charge transfer , 1991 .
[29] William L. Jorgensen,et al. OPLS potential functions for nucleotide bases. Relative association constants of hydrogen-bonded base pairs in chloroform , 1991 .
[30] M. Maroncelli. Computer simulations of solvation dynamics in acetonitrile , 1991 .
[31] Bhyravabhotla Jayaram,et al. Free energy calculations of ion hydration: an analysis of the Born model in terms of microscopic simulations , 1989 .
[32] R. A. Kuharski,et al. Molecular model for aqueous ferrous–ferric electron transfer , 1988 .
[33] Harold L. Friedman. A Course in Statistical Mechanics , 1985 .
[34] S. Nosé. A unified formulation of the constant temperature molecular dynamics methods , 1984 .
[35] I. R. Mcdonald,et al. A computer simulation study of the dielectric properties of a model of methyl cyanide , 1984 .
[36] Arieh Warshel,et al. Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactions , 1982 .
[37] F. Stillinger,et al. Theory of Fused Salts , 1960 .