Dr Jay Rasaiah - Faculty Publications

Publications

Duwage Charitha Perera and Jayendran C. Rasaiah, "Computational study of H2O adsorption, hydrolysis, and water splitting on (ZnO)3 nanoclusters deposited on graphene and graphene oxides”, ACS Omega, (2023), 8, 32185−3220
Mohsen Farshad and Jayendran C. Rasaiah, "Kinetics of nanoparticle nucleation, growth, coalescence and aggregation: A theoretical study of (Ag)n nanoparticle formation based on population balance modulated by ligand binding", Chemical Physics, (2023) 573,112002-112010.
Duwage Charitha Perera and Jayendran C. Rasaiah, "Exchange Functional and Basis Sets for Density Functional Theory Studies of Water Splittings on Selected ZnO Nanoclusters", ACS Omega, (2022) 7, 12556−12569.
Mohsen Farshad, Duwage C. Perera and Jayendran C. Rasaiah, "Theoretical study of the stability, structure, and optical spectra of small silver clusters and their formation using density functional theory", Phys. Chem. Chem. Phys., (2021), 23, 25507
M.Farshad and J. C. Rasaiah, "Light-nucleotide versus Ion-nucleotide interactions for single nucleotide resolution", Journal of Physical Chemistry B, (2021), 125, 11, 2863–2870
Dylan Suvlu, D. Thirumalai, and Jayendran C. Rasaiah, “Water-Mediated Interactions Determine Helix Formation of Peptides in Open Nanotubes”, J Physical Chemistry B.2021, 125, 3, 817–824.
D C. Perera, J. Hewage and J. C. Rasaiah, "AceticAcid and PropionicAcid decarboxylation on Mg(OH)₂ clusters: a density functional theory study", J.Mater Sci 2020, 55:16914-16927.
M. Farshad, J. C. Rasaiah, "Molecular Dynamics Simulation Study of Transverse and Longitudal Ionic Currents in Solid-State Nanopore DNA Sequencing", ACS Applied Nano Materials, (2020), 3, 2, 1438-1447.
D. Suvlu, M. Farshad, and J .C. Rasaiah, "Nanocluster Growth and Coalescence Modulated by Ligands", J. Phys. Chem. C, (2020), 124, 31, 17340-17346
M. Farshad, D. Suvlu, J.C. Rasaiah, "Ligand-Mediated Nanocluster Formation with Autocatalytic and Classical Growth", J. Phys. Chem. C, (2019), 123 (49), 29954-29963.
Mohsen Farshad, and Jayendran C. Rasaiah, "Reverse Translocation of Nucleotides through a Carbon Nanotube" Journal of Physical Chemistry B, (2020), 21, 124(6):937-943.
Dylan Suvlu, Seneviratne Samaratunga, Devarajan Thirumalai and Jayendran C. Rasaiah, "Thermodynamics of Helix−Coil Transitions of Polyalanine in Open Carbon Nanotubes" J. Phys. Chem. Lett., 8, 494−499 (2017).
Song Hi Lee and Jayendran C. Rasaiah, "Proton transfer and the Diffusion of H+ and OH- ions along water wires" J. Chem.Phys, 139, 124507 (2013).
Song Hi Lee and Jayendran C. Rasaiah, "Recombination of H+ and OH- ions along water wires", J. Chem.Phys, 139, 036102 (2013).
Aparna Waghe, Jayendran C. Rasaiah and Gerhard Hummer, "Entropy of single-file water in (6,6) carbon nanotubes ", J.Chem.Phys, 137, 044709-9, (2012).
Song Hi Lee and Jayendran C. Rasaiah, "Proton transfer and the mobilities of the H+ and OH- ions from studies of a dissociating model for water" J.Chem.Phys.135, 124505-25, (2011). Abstract:
Hao Yin, Guogang Feng, G. Marius Clore, Gerhard Hummer, and Jayendran C. Rasaiah, "Water in the Polar and Nonpolar Cavities of the Protein Interleukin-1ß" J. Phys. Chem. B 114, 16290-16297, (2010).
Indira K.C. Silwal, Jayendran C. Rasaiah, Jan E. Szulejko, Touradj Solouki, "Proton transfer reactions of halogenated compounds: Using gaschromatography/Fourier transform ion cyclotron resonance mass spectrometry (GC/FT-ICR MS) and ab initio calculations". Int. Journal of Mass Spectrometry 293, 1-11, (2010).
Song Hi Lee and Jayendran C. Rasaiah, "Local dynamics and structure of the solvated hydroxide ion in water" Mol..Simulation,36, 69-73 (2010).
Jayendran C. Rasaiah and Jianjun Zhu, "Reaction Coordinates for Electron Transfer Reactions ", J. Chem. Phys. l29, 214503 (2008).
Jayendran C. Rasaiah, Shekhar Garde and, and Gerhard Hummer, "Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond", Ann. Rev. Physical Chemistry 59, 713-740,(2008)
Hao Du, Jayendran C. Rasaiah, and Jan D. Miller, "Structural and Dynamic Properties of Conentrated Alkali Halide Solutions: A Molecular Dynamics Simulation Study", Journal of Physical Chemistry B_111_209-217, (2007).
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).
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).
S.Vaitheeswaran, H. Yin, J. C. Rasaiah and G.Hummer," Water Clusters in Nonpolar Cavities", Proc. Nat. Acad. Sci.101,17002-17005 (2004).
S.Vaitheeswaran, J.C.Rasaiah and G. Hummer, "Electric Field and Temperature Effects on Water in Carbon Nanotubes", J.Chem. Phys. 121,7955 (2004).
A.Waghe, J. C. Rasaiah and G. Hummer, " Filling and Emptying Kinetics of Carbon Nanotubes in Water", J.Chem.Phys. 117, 10789-10795 (2002).
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
G. Hummer, J. C. Rasaiah and J. P. Noworyta, "Water Conduction through the Hydrophobic Channel of a Carbon Nanotube" Nature 414, 188 (2001).
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
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).
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).
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).
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).
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).
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).
J. C. Phillips, J. C. Rasaiah and J. Hubbard, " Anomalous Size Dependence of Relaxation Processes" Phys. Rev. Lett. 80, 5453, (1998).
S. Koneshan, Jayendran C. Rasaiah, R. M. Lynden-Bell, and S. H. Lee, "Solvent Structure, Dynamics and Ion Mobility in Aqueous Solutions at 25 ° C.. , J. Phys. Chem. 102, 4193-4204, (1998).
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).
Seamus F. O'Shea, Girija Dubey, and Jayendran C. Rasaiah, "Phase Transitions of Quadrupolar Fluids", J. Chem. Phys. 107, 237-242, (1997).
R. M. Lynden-Bell, and J. C. Rasaiah, "Mobility and Solvation of Ions in Channels " , J. Chem. Phys., 105, 9266-9280, (1996).
Song Hi Lee, and Jayendran C. Rasaiah, "Molecular Dynamics Simulation of Ion Mobility II, Alkali Metal and Halide Ions using the SPC/E Model at 25° C.." J. Phys. Chem., 100, 1420-1425, (1996).
Jianjun Zhu and Jayendran C. Rasaiah, "Solvent Dynamical Effects on Electron Transfer Reactions", J. Chem. Phys., 101, 9966-9981, 1994.
Song Hi Lee, and Jayendran C. Rasaiah, "Molecular Dynamics Simulation of Ionic Mobility I, Alkali Metal Cations at 25 ° C". J. Chem. Phys., 101, 6964-6974, 1994.
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.
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.
Jianjun Zhu, and Jayendran C. Rasaiah, "Reversible Electron Transfer Dynamics in Non-Debye Solvents", J. Chem. Phys., 96, 1435-1443, 1992.
Jianjun Zhu, and Jayendran C. Rasaiah, " Dynamics of Reversible Electron Transfer Reactions", J. Chem. Phys., 95, 3325-3340, 1991.
Jianjun Zhu, and Jayendran C. Rasaiah, "Unsymmetrical Electrolytes with Adhesive Interactions", J. Chem. Phys., 94, 3141-3149, 1991.
Jayendran C. Rasaiah, Jianjun Zhu, Joseph Hubbard, and Robert J. Rubin, "Fluctuation Dominated Recombination Kinetics with Traps", J. Chem. Phys., 93, 5768-5774, 1990.
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.
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
Jayendran C. Rasaiah, "A Model for Weak Electrolytes", Int. J. Thermophys., 11, 1-11, 1990 - Review.
Jianjun Zhu, and Jayendran C. Rasaiah, "Solvent Effects in Weak Electrolytes II. Dipolar Hard Sphere Solvent with L = σ" , J. Chem. Phys., 91, 505-516, 1989.
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 = σ ". J. Chem. Phys., 91, 495-504, 1989.
Jayendran C. Rasaiah, "Theories of Electrolytes", in the "Liquid State and its Electrical Properties", Vol. 193, NATO ASI Series, Plenum Press, 89-142, 1989
(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.
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.
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.
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.
Jayendran C. Rasaiah, and Song Hi Lee, "Ion Association and Dipolar Dumbells; Solutions to the HNC and HNC/MS Approximations at L = σ /2 and s/3 for the Sticky Electrolyte Model", J. Chem. Phys., 83, 5870-5881, 1985.
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.
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.
Jayendran C. Rasaiah, "Electrostriction and the Dielectric Constant of a Simple Polar Fluid", J. Chem. Phys., 77, 5710-5713, 1982.
J. C. Rasaiah, Communication on "Dipolar Ordering Near an Electrified Wall", Faraday Symposium on Surfaces., 16, 18-19, 1981.
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.
J. C. Rasaiah, D. Isbister, and G. Stell, "Electrostriction and Dipolar Ordering at an Electrified Wall", Chem. Phys. Lett., 79, 189-192, 1981.
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.
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.
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.
B. Larsen, J. C. Rasaiah, and G. Stell, "Thermodynamic Perturbation Theory for Multipolar and Ionic Potentials",Molec. Phys., 33, 987-1027 1977.
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.
J. C. Rasaiah, B. Larsen, and G. Stell, "Thermodynamic Perturbation Theory for Potentials of Multipolar Symmetry I", J. Chem. Phys., 63, 722-733, 1975.
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.
G. Stell, J. C. Rasaiah, and H. Narang, "Thermodynamics Perturbation Theory for Simple Polar Fluids II", Molec. Phys., 27, 1393-1414, 1974.
J. C. Rasaiah, "A View of Electrolyte Solutions", J. Solution. Chem., 2, 301-338 1973.
Jayendran C. Rasaiah, "Computations for Higher Valence Electrolytes in the Restricted Primitive Model", J. Chem. Phys., 56, 3071-3085, 1972.
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.
G. Stell, J. C. Rasaiah, and H. Narang, "Thermodynamic Perturbation Theory for Simple Polar Fluids, I", Molec. Phys., 23, 393-406, 1972.
J. C. Rasaiah, "The Hypernetted Chain (HNC) Equation for Higher Valence Electrolytes", Chem. Phys. Lett., 7, 260-264, 1970.
Jayendran C. Rasaiah, and G . Stell, "Upper Bounds on Free Energies in Terms of Hard-Sphere Results", Molec. Phys., 18, 249-260, 1970.
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.
Jayendran C. Rasaiah, " Equilibrium Properties of Ionic Solutions; The Primitive Model and its Modification for Aqueous Solutions of the Alkali Halides at 25 o C", J. Chem. Phys., 52, 704-715, 1970.
Jayendran C. Rasaiah, and Harold L. Friedman, "Charged Square-Well Model for Ionic Solutions", J. Phys. Chem., 72, 3352-3353,1968.
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.
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.
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.

Book Review

Jayendran C. Rasaiah, "Molecular Theory of Solutions" By Arieh Ben-Naim, J. A.C.S. 2007, 129, 8922.

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