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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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