JAYENDRAN C. RASAIAH

 

Selected Publications

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Jayendran C. Rasaiah, Shekhar Garde and Gerhard Hummer, "Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond", Annual Reviews of Physical Chemistry (2008) in press

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Hao Yin, Gerhard Hummer and Jayendran C. Rasaiah, "Metastable water clusters in the the nonpolar cavities of the thermostable protein tetrabrachion", J. Amer. Chem. Soc. 129, 7369-7377 (2007)

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Hao Du, Jayendran C. Rasaiah, and Jan D. Miller, "Structural and Dynamic Properties of Concentrated Alkali Halide Solutions: A Molecular Dynamics Simulation", J.Phys Chem.B. 111, 209-217 (2007)

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S.Vaitheeswaran, H.Yin and J.C.Rasaiah, "Water between Plates in the presence of an Electric Field in an Open System",   J.Phys.Chem.B.109, 6625, (2005)

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S.Vaitheeswaran, H. Yin, J. C. Rasaiah and G.Hummer," Water Clusters in Nonpolar Cavities",  Proc. Nat. Acad. Sci.101,17002-17005 (2004)

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S.Vaitheeswaran, J.C.Rasaiah and G.Hummer, “Electric Field and Temperature Effects on Water in Carbon Nanotubes”,  J.Chem. Phys. 121,7955 (2004)

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 A.Waghe, J. C. Rasaiah and G Hummer, “ Filling and Emptying Kinetics of Carbon Nanotubes in Water”, J.Chem.Phys.  23, 10789 (2002)

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 R.M.Lynden-Bell, J.C.Rasaiah and J.P.Noworyta, “Using Simulation to Study Solvation in Water”, Pure.Appl.Chem., 73, 1721-1731 2001

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 G. Hummer, J. C. Rasaiah and J. P. Noworyta, “Water Conduction through the Hydrophobic Channel of a Carbon Nanotube” Nature  414, 188 (2001 )

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 S. Koneshan, Jayendran  C. Rasaiah and Liem X. Dang  "Computer Simulation Studies of Aqueous Solutions at Ambient and Supercritical Conditions using Effective Pair Potential and Polarizable Potential models of Water”, J. Chem. Phys. 114, 7544 2001

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 Jayendran C. Rasaiah and R. Lynden-Bell, “"Computer Simulation Studies of the Structure of Ions and Non-polar Solute in Water", Philos. Trans. Roy. Soc A – 359, 1545 (2001)

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 Jayendran C. Rasaiah, "Statistical Mechanics of Strongly Interacting Systems: liquids and solids", Encyclopedia of Chemical Physics and Physical Chemistry, Vol 1 Edited by John H Moore and Nicholas D Spencer, Institute of Physics Publishing, Bristol BS1 6BE, UK. 2001

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 S. Koneshan and Jayendran C. Rasaiah, "Computer Simulation Studies of Aqueous Solution of Sodium Chloride at 298 and 683K", J. Chem. Phys.  113, 8125, 2000.

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 J. P. Noworyta, S. Koneshan and Jayendran C. Rasaiah, "Dynamics of Aqueous solutions of Ions and Neutral Solutes at Infinite Dilution at a supercritical temperature of 683K", J. Amer. Chem.Soc.122, 11194 2000 .

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 Jayendran C. Rasaiah, J. P. Noworyta and S. Koneshan, "Structure in Aqueous solutions of Ions and Neutral Solutes at Infinite Dilution at a supercritical temperature of 683K", J. Amer. Chem.Soc. 122, 11182, 2000

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 S. Koneshan, R. Lynden-Bell and J. C. Rasaiah, "Friction Coefficients of Ions n Aqueous Solutions at 25 C", J. Amer. Chem. Soc. 120, 12041 1998.

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 J. C. Phillips, J. C. Rasaiah and J. Hubbard, " Anomalous Size Dependence of Relaxation Processes" Phys. Rev. Lett. 80, 5453, 1998. 

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 S. Koneshan, Jayendran C. Rasaiah, R. M. Lynden-Bell and S. H. Lee, "Solvent Structure, Dynamics and Ion Mobility in Aqueous Solutions at 25oC",  J. Phys. Chem. 102, 4193-4204, 1998.

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 R. M. Lynden-Bell, and J. C. Rasaiah, "From Hydrophobic to Hydrophilic behavior: A Simulation Study of the Solvation Entropy and Free Energy of Simple Solutes". J. Chem. Phys 107, 1981-1991, 1997.

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 Seamus F. O'Shea, Girija Dubey and Jayendran C. Rasaiah, "Phase Transitions of Quadrupolar Fluids", J. Chem. Phys. 107, 237-242, 1997.

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R. M. Lynden-Bell and J. C. Rasaiah, "Mobility and Solvation of Ions in Channels",  J. Chem. Phys., Vol. 105, No. 20, 22 November 1996.

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 Song Hi Lee and Jayendran C. Rasaiah, "Molecular Dynamics Simulation of Ion Mobility II, Alkali Metal and Halide Ions using the SPC/E  Model for Water with Simple Truncation of Ion-Water Potential." J. Phys. Chem., 100, 1420-1425, 1996.

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 Jianjun Zhu and Jayendran C. Rasaiah, "Solvent Dynamical Effects on Electron Transfer Reactions", J. Chem. Phys., 101, 9966-9981, 1994.

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 Song Hi Lee and Jayendran C . Rasaiah, "Molecular Dynamics Simulation of Ionic Mobility I, Alkali Metal Cations at 25oC". J. Chem. Phys., 101, 6964-6974, 1994.

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 Jayendran C. Rasaiah and Jianjun Zhu, "Solvent Dynamics and Electron Transfer Reactions", in Ultrafast Reaction Dynamics and Solvent Effects - Theoretical and Experimental Aspects, edited by Y. Gaudel and P. Rossky eds. American Institute of Physics, Confer. Proc. Ser., 298, 421-434, 1993.

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 Jayendran C. Rasaiah and Jianjun Zhu, "Solvent and Ligand Vibrational Effects on Electron Transfer Reactions" in "Proceedings of the Symposium on Microscopic Models at Electrode/Electrolyte Surfaces", J. W. Halley and L. Blum, editors. Electrochemical Society Proceedings Ser., Vol. 93-5, 4-21, 1993.

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 Jayendran C. Rasaiah and Jianjun Zhu, "An Integral Equation Approximation for the Dynamics of Reversible Electron Transfer Reactions", J. Chem. Phys., 98, 1213-1227, 1993.

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 Jianjun Zhu and Jayendran C. Rasaiah, "Reversible Electron Transfer Dynamics in Non-Debye Solvents", J. Chem. Phys., 96, 1435-1443, 1991.

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 Jianjun Zhu and Jayendran C. Rasaiah, "Dynamics of Reversible Electron Transfer Reactions", J. Chem. Phys., 95, 3325-3340, 1991.

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 Jianjun Zhu and Jayendran C. Rasaiah, "Unsymmetrical Electrolytes with Adhesive Interactions", J. Chem. Phys., 94, 3141-3149, 1991.

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 Jayendran C. Rasaiah, Jianjun Zhu, Joseph Hubbard and Robert J. Rubin, "Fluctuation Dominated Recombination Kinetics with Traps", J. Chem. Phys., 93, 5768-5774, 1990.

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 Jayendran C. Rasaiah and Jianjun Zhu, "Cavity Functions and Association Models for Weak Electrolytes and Sticky Hard Spheres", J. Chem. Phys., 92 7554-7564 1990.

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 Jayendran C . Rasaiah, Joseph Hubbard, Robert Rubin and Song Hi Lee "Kinetics of Bimolecular Recombination Processes with Trapping", J. Phys. Chem., 94, 652-662, 1990

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 Jayendran C. Rasaiah, "A Model for Weak Electrolytes", Int. J. Thermophys., 11, 1-11, 1990 - Review.

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 Jianjun Zhu and Jayendran C. Rasaiah , "Solvent Effects in Weak Electrolytes II.  Dipolar Hard Sphere Solvent with L = s", J. Chem. Phys., 91, 505-516, 1989.

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 Jayendran C. Rasaiah and Jianjun Zhu, "Solvent Effects in Weak Electrolytes I. Effect of a Hard Sphere Solvent on the Sticky Electrolyte Model with L = s". J. Chem. Phys., 91, 495-504, 1989.

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 Jayendran C. Rasaiah, "Theories of Electrolytes", in the "Liquid State and its Electrical Properties", Vol. 193, NATO ASI Series, Plenum Press, 89-142, 1989

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Book Chapter. Song Hi Lee and Jayendran C. Rasaiah, "Chemical Ion Association and Dipolar Dumbells in the Mean Spherical Approximation", J. Chem. Phys., 86, 983-994, 1987.

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 Song Hi Lee, Jayendran C. Rasaiah and J. Hubbard, "Molecular Dynamics Study of a Dipolar Fluid between Charged Plates II", J. Chem. Phys., 86, 2383-2393, 1987.

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 Song Hi Lee, Jayendran C. Rasaiah and J. Hubbard, "Molecular Dynamics Study of a Dipolar Fluid between Charged Plates", J. Chem. Phys., 85, 5232-5237, 1986.

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 Jayendran C. Rasaiah and Song Hi Lee, "The Equilibrium Properties of Charged Hard Spheres with Adhesive Interactions between Oppositely Charged Ions", J. Chem. Phys., 83, 6396-6404, 1985.

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 Jayendran C. Rasaiah and Song Hi Lee, "Ion Association and Dipolar Dumbells; Solutions to the HNC and HNC/MS Approximations at L = s/2 and s/3 for the Sticky Electrolyte Model", J. Chem. Phys., 83, 5870-5881, 1985.

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 Song Hi Lee, Jayendran C. Rasaiah and Peter T. Cummings, "A Model for Association in Electrolytes; Analytic solution of the Hypernetted Chain/Mean Spherical Approximation", J. Chem. Phys., 83, 317-325, 1985.

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 L. Blum, J. C. Rasaiah and F. Vericat, "Applications of Sum Rules and the Contact Value Theorem to Dipolar Fluids", J. Chem. Phys., 78, 3233-3237, 1983.

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 Jayendran C. Rasaiah, "Electrostriction and the Dielectric Constant of a Simple Polar Fluid", J. Chem. Phys., 77, 5710-5713, 1982.

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 J. C. Rasaiah, - Communication on "Dipolar Ordering Near an Electrified Wall", Faraday Symposium on Surfaces., 16, 18-19, 1981.

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 Jayendran C. Rasaiah, Dennis Isbister and George Stell, "Nonlinear Effects in Polar Fluids: A Molecular Theory of Electrostriction", J. Chem. Phys., 75, 4707-4718, 1981.

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 J. C. Rasaiah, D. Isbister and G. Stell, "Electrostriction and Dipolar Ordering at an Electrified Wall", Chem. Phys. Lett., 79, 189-192, 1981.

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 Jayendran C. Rasaiah, Dennis J. Isbister and John Eggebrecht, "Polarization Density profiles for Dipoles against an Electrified Wall in the MS and LHNC Approximations", J. Chem. Phys., 75, 5497-5502, 1981.

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 John M. Eggebrecht, Dennis Isbister and Jayendran C. Rasaiah, "The Adsorption of Dipoles at a Wall in the Presence of an Electric Field; the RLHNC Approximation". J. Chem. Phys., 73, 3980-3986, 1980.

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 D. Adams and J. C. Rasaiah, "Monte Carlo Study of Two Ions in a Stockmayer Solvent", Faraday Discussions of the Chemical Society., 64, 22-32, 1978.

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 B. Larsen, J. C. Rasaiah, and G. Stell, "Thermodynamic Perturbation Theory for Multipolar and Ionic Potentials", Molec. Phys., 33, 987-1027 1977.

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 I. McDonald and J. C. Rasaiah, "The Potential of Average Force of Two Ions in a Stockmayer Solvent", Chem. Phys. Lett., 34, 382-386, 1975.

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 J. C. Rasaiah, B. Larsen and G. Stell, "Thermodynamic Perturbation Theory for Potentials of Multipolar Symmetry I", J. Chem. Phys., 63, 722-733, 1975.

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 J. C. Rasaiah and G. Stell, "Three-body Free-energy Terms and Effective Potentials in Polar Fluids and Ionic Solutions", Chem. Phys. Lett., 25, 519-522, 1974.

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 G. Stell, J. C. Rasaiah and H. Narang, "Thermodynamics Perturbation Theory for Simple Polar Fluids II", Molec. Phys., 27, 393-406, 1974.

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 J. C. Rasaiah, "A View of Electrolyte Solutions", J. Solution. Chem., 2, 301-338 1973.

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 Jayendran C. Rasaiah, "Computations for Higher Valence Electrolytes in the Restricted Primitive Model", J. Chem. Phys., 56, 3071-3085, 1972.

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 J. C. Rasaiah, D.N. Card and J.P. Valleau, "Calculations on the 'Restricted Primitive Model' for 1-1 Electrolyte Solutions", J. Chem. Phys., 56, 248-255, 1972.

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 G. Stell, J. C. Rasaiah and H. Narang, "Thermodynamic Perturbation Theory for Simple Polar Fluids, I", Molec. Phys., 23 , 393-406, 1972.

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 J. C. Rasaiah, "The Hypernetted Chain (HNC) Equation for Higher Valence Electrolytes", Chem. Phys. Lett., 7, 260-264, 1970.

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 Jayendran C. Rasaiah and G . Stel l, "Upper Bounds on Free Energies in Terms of Hard-Sphere Results", Molec. Phys., 18, 249-260, 1970.

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 P. N. Voronstov-Veliaminov, A. M. Eliashevich, J. C. Rasaiah and H. L. Friedman, "Comparison of Hypernetted Chain Equation and Monte Carlo Results for a System of Charges Hard Spheres", J. Chem. Phys., 52, 1013-1014, 1970.

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 Jayendran C. Rasaiah, "Equilibrium Properties of Ionic Solutions; The Primitive Model and its Modification for Aqueous Solutions of the Alkali Halides at 25o C", J. Chem. Phys., 52, 704-715, 1970.

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 Jayendran C. Rasaiah and Harold L. Friedman, "Charged Square-Well Model for Ionic Solutions", J. Phys. Chem., 72, 3352-3353, 1968.

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 Jayendran C. Rasaiah and Harold L. Friedman, "Integral Equation Computations for Aqueous 1-1 Electrolytes. Accuracy of the Method" , J. Chem. Phys., 50, 3965-3976, 1969.

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 Jayendran C. Rasaiah and Harold L. Friedman, "Integral Equation Methods in the Computation of Equilibrium Properties of Ionic Solutions", J. Chem. Phys., 48, 2742-2752, 1968.

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 Quintus Fernando, M. A. V. Devanathan, J. C. Rasaiah, J. A. Calpin and K. Nakulesparan, "Electrogeneration of Bromine by a Pulse Technique for Coulometric Titrations", J. Electronanal. Chem., 3, 46-53, 1962.

 
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Questions or problems regarding this web site should be directed to [Stephen Fortune].
Copyright © 2002 [Dr. Jay Rasaiah]. All rights reserved.
Last modified: Friday February 01, 2008.