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2016-Now
2022
Jang, I., Kaur, S., Yethiraj, A. 2022. Importance of feature construction in machine learning for phase transitions, Journal of Chemical Physics 157 (9), 094904
Lytle, T. K., Yethiraj, A. 2022. The effect of explicit counterion binding on the transference number of polyelectrolyte solutions, Journal of Chemical Physics 156 (10), 104901
Kaur, S., Yethiraj, A. 2022. Chemically realistic coarse-grained models for polyelectrolyte solutions, Journal of Chemical Physics 156 (9), 094902
Muralidharan, A., Yethiraj, A. 2022. Fast estimation of ion-pairing for screening electrolytes: A cluster can approximate a bulk liquid, Journal of Chemical Physics 156 (5), 054801
Liu, Z., Yethiraj, A., Cui, Q. 2022. Membrane Obstacles Enhance the Sensitivity and Selectivity of Surface Condensation, bioRxiv.
2021
Jeong, K. J., McDaniel, J. G., & Yethiraj, A. 2021. Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field. Journal of Physical Chemistry B. 125(26), 7177-7186.
Jang, I., Yethiraj, A. 2022. Effect of diffusion constant on the morphology of dendrite growth in lithium metal batteries. Journal of Chemical Physics 154 (23), 234705
Lytle, T. K.; Muralidharan, A.; Yethiraj, A. 2021. Why Lithium Ions Stick to Some Anions and Not Others. Journal of Physical Chemistry B. 125 (17), 4447-4455.
Singh, A. N.; Yethiraj, A. 2021. Liquid-Liquid Phase Separation As the Second Step of Complex Coacervation. Journal of Physical Chemistry B. 125 (12), 3023-3031.
2020
Driving Force for the Complexation of Charged Polypeptides. Journal of Physical Chemistry B. 124:1285-1292.
. 2020.Nematic ordering of hard rods under strong confinement in a dense array of nanoposts. Physical Review E. 101:032705
. 2020.Phase behavior of continuous-space systems: A supervised machine learning approach. Journal of Chemical Physics. 153:064904
. 2020.Phase Behavior of Poly(ethylene oxide) in Room Temperature Ionic Liquids: A Molecular Simulation and Deep Neural Network Study. Journal of Physical Chemistry B. 124:9230-9238.
. 2020.Solvation Induced Ring Puckering Effect in Fluorinated Prolines and Its Inclusion in Classical Force Fields. Journal of Physical Chemistry B. 124:5899-5906.
. 2020.A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions. Journal of Physical Chemistry B. 124:7475-7483.
. 2020.2019
Chang, R.; Yethiraj, A., Can Polymer Chains Cross Each Other and Still Be Entangled? Macromolecules 2019, 52, 2000-2006.
Cho, H. W.; Yethiraj, A.; Sung, B. J., Non-universality of the dynamic exponent in two-dimensional random media. Sci Rep-Uk 2019, 9.
Cui, K.; Yethiraj, A.; Schmidt, J. R., Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions. J Phys Chem B 2019, 123, 9222-9229.
McDaniel, J. G.; Yethiraj, A., Understanding the Properties of Ionic Liquids: Electrostatics, Structure Factors, and Their Sum Rules. J Phys Chem B 2019, 123, 3499-3512.
Palit, S.; He, L. L.; Hamilton, W. A.; Yethiraj, A.; Yethiraj, A., Comment on “Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment” Reply. Phys Rev Lett 2019, 123.
Schatz, G. C.; Mccoy, A. B.; Shea, J. E.; Murphy, C. J.; Scholes, G.; Batista, V.; Bhattacharyya, K.; Bisquert, J.; Crawford, D.; Cuk, T.; Dickson, R.; Fairbrother, H.; Forsyth, M.; Fourkas, J.; Geiger, F.; Gewirth, A.; Goodson, T.; Goward, G. R.; Guo, H.; Hartland, G. V.; Jungwirth, P.; Link, S.; Liu, G. Y.; Liu, Z. P.; Mennucci, B.; Minton, T.; Mullin, A. S.; Prezhdo, O.; Schneider, W. F.; Schwartz, B.; Snider, N.; Solomon, G.; Weitz, E.; Yang, X. M.; Yethiraj, A.; Zaera, F.; Zanni, M.; Zhang, J.; Zhong, H. Z.; Zwier, T., The JPC Periodic Table. J Phys Chem A 2019, 123, 5837-5848.
Son, C. Y.; McDaniel, J. G.; Cui, Q.; Yethiraj, A., Proper Thermal Equilibration of Simulations with Drude Polarizable Models: Temperature-Grouped Dual-Nose-Hoover Thermostat. J Phys Chem Lett 2019, 10, 7523-7530.
2018
McDaniel J.G, Son C.Y, Yethiraj A.. 2018. Ab lnitio Force Fields for Organic Anions: Properties of BMIM TFSI , BMIM FSI , and BMIM OTf Ionic Liquids. Journal of Physical Chemistry B. 122:4101-4114.
Son C.Y, McDaniel J.G, Cui Q., Yethiraj A.. 2018. Conformational and Dynamic Properties of Poly(ethylene oxide) in BMIM+BF4- : A Microsecond Computer Simulation Study Using ab lnitio Force Fields. Macromolecules. 51:5336-5345.
Mantha S., Jackson G.L, Mahanthappa M.K, Yethiraj A.. 2018. Counterion-Regulated Dynamics of Water Confined in Lyotropic Liquid Crystalline Morphologies. Journal of Physical Chemistry B. 122:2408-2413.
Jeong K.J, Yethiraj A.. 2018. The Driving Force for the Association of Gemini Surfactants. Journal of Physical Chemistry B. 122:3259-3265.
McDaniel J.G, Yethiraj A.. 2018. Grotthuss Transport of Iodide in EMIM/I-3 Ionic Crystal. Journal of Physical Chemistry B. 122:250-257.
McDaniel JG, Yethiraj A.. 2018. Influence of Electronic Polarization on the Structure of Ionic Liquids. Journal of Physical Chemistry Letters. 9:4765-4770.
Jackson G.L, Mantha S., Kim S.A, Diallo S.O, Herwig K.W, Yethiraj A., Mahanthappa M.K. 2018. Ion-specific Confined Water Dynamics in Convex Nanopores of Gemini Surfactant Lyotropic Liquid Crystals. J Phys Chem B. :Inpress.
Jung H., Yethiraj A.. 2018. A simulation method for the phase diagram of complex fluid mixtures. Journal of Chemical Physics. 148
2017
Son C.Y, Yethiraj A., Cui Q.. 2017. Cavity hydration dynamics in cytochrome c oxidase and functional implications. Proceedings of the National Academy of Sciences of the United States of America. 114:E8830-E8836.
Palit S., He L.L, Hamilton W.A, Yethiraj A., Yethiraj A.. 2017. Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment. Physical Review Letters. 118
McDaniel JG, Yethiraj A.. 2017. Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid Crystals. Journal of Physical Chemistry B . 121:5048-5057.
Palit S., He L.L, Hamilton W.A, Yethiraj A., Yethiraj A.. 2017. The effect of crowder charge in a model polymer-colloid system for macromolecular crowding: Polymer structure and dynamics. Journal of Chemical Physics. 147
Mantha S., McDaniel J.G, Perroni D.V, Mahanthappa M.K, Yethiraj A.. 2017. Electrostatic Interactions Govern “Odd/Even” Effects in Water-Induced Gemini Surfactant Self-Assembly. Journal of Physical Chemistry B. 121:565-576.
Kim SA, Jeong K-J, Yethiraj A., Mahanthappa MK. 2017. Low-symmetry sphere packings of simple surfactant micelles induced by ionic sphericity. Proceedings of the National Academy of Sciences of the United States of America. 114:4072-4077.
McDaniel J.G, Yethiraj A.. 2017. Proton Diffusion through Bilayer Pores. Journal of Physical Chemistry B. 121:9247-9259.
2016
McDaniel J.G, Choi E., Son C.Y, Schmidt J.R, Yethiraj A.. 2016. Ab Initio Force Fields for Imidazolium-Based Ionic Liquids. Journal of Physical Chemistry B. 120:7024-7036.
McDaniel J.G, Choi E., Son C.Y, Schmidt J.R, Yethiraj A.. 2016. Conformational and Dynamic Properties of Poly(ethylene oxide) in an Ionic Liquid: Development and Implementation of a First-Principles Force Field. Journal of Physical Chemistry B. 120:231-243.
Bai H., Xue R.H, Bao H., Zhang L.L, Yethiraj A., Cui Q., Chapman E.R. 2016. Different states of synaptotagmin regulate evoked versus spontaneous release. Nature Communications. 7
Mantha S., Yethiraj A.. 2016. Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor. Journal of Chemical Physics. 144
McDaniel J.G, Mantha S., Yethiraj A.. 2016. Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals. Journal of Physical Chemistry B. 120:10860-10868.
Son C.Y, McDaniel J.G, Schmidt J.R, Cui Q., Yethiraj A.. 2016. First-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4-: An Alternative to Charge Scaling. Journal of Physical Chemistry B. 120:3560-3568.
McDaniel J.G, Yethiraj A.. 2016. Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals. Journal of Chemical Physics. 144
Zhang L.L, Rajendram M., Weibel D.B, Yethiraj A., Cui Q.. 2016. Ionic Hydrogen Bonds and Lipid Packing Defects Determine the Binding Orientation and Insertion Depth of RecA on Multicomponent Lipid Bilayers. Journal of Physical Chemistry B. 120:8424-8437.
Yethiraj A.. 2016. Structure of room temperature ionic liquids. Journal of Physics-Condensed Matter. 28
Oh Y., Kim J., Yethiraj A., Sung B.J. 2016. Swing motion as a diffusion mechanism of lipid bilayers in a gel phase. Physical Review E. 93
Roy S., Skoff D., Perroni D.V, Mondal J., Yethiraj A., Mahanthappa M.K, Zanni M.T, Skinner J.L. 2016. Water Dynamics in Gyroid Phases of Self-Assembled Gemini Surfactants. Journal of the American Chemical Society. 138:2472-2475.
2011-2015
2015
Rajendram M., Zhang L.L, Reynolds B.J, Auer G.K, Tuson H.H, Ngo K.V, Cox M.M, Yethiraj A., Cui Q., Weibel D.B. 2015. Anionic Phospholipids Stabilize RecA Filament Bundles in Escherichia coli. Molecular Cell. 60:374-384.
Choi E., Yethiraj A.. 2015. Conformational Properties of a Polymer in an Ionic Liquid: Computer Simulations and Integral Equation Theory of a Coarse-Grained Model. Journal of Physical Chemistry B. 119:9091-9097.
Mantha S., Yethiraj A.. 2015. Conformational Properties of Sodium Polystyrenesulfonate in Water: Insights from a Coarse-Grained Model with Explicit Solvent. Journal of Physical Chemistry B. 119:11010-11018.
Choi E., Yethiraj A.. 2015. Entropic Mechanism for the Lower Critical Solution Temperature of Poly(ethylene oxide) in a Room Temperature Ionic Liquid. ACS Macro Letters. 4:799-803.
Chang R., Kim Y., Yethiraj A.. 2015. Osmotic Pressure of Polyelectrolyte Solutions with Salt: Grand Canonical Monte Carlo Simulation Studies. Macromolecules. 48:7370-7377.
2014
Mondal J., Choi E., Yethiraj A.. 2014. Atomistic Simulations of Poly(ethylene oxide) in Water and an Ionic Liquid at Room Temperature. Macromolecules. 47:438-446.
Choi E., Mondal J., Yethiraj A.. 2014. Coarse-Grained Models for Aqueous Polyethylene Glycol Solutions. Journal of Physical Chemistry B. 118:323-329.
Kwon G., Sung B.J, Yethiraj A.. 2014. Dynamics in Crowded Environments: Is Non-Gaussian Brownian Diffusion Normal? Journal of Physical Chemistry B. 118:8128-8134.
Choi E., McDaniel J.G, Schmidt J.R, Yethiraj A.. 2014. First-Principles, Physically Motivated Force Field for the Ionic Liquid BMIM BF4. Journal of Physical Chemistry Letters. 5:2670-2674.
Zhang L.L, Yethiraj A., Cui Q.. 2014. Free Energy Calculations for the Peripheral Binding of Proteins/Peptides to an Anionic Membrane. 1. Implicit Membrane Models. Journal of Chemical Theory and Computation. 10:2845-2859.
2013
Yethiraj A., Striolo A.. 2013. Fracking: What Can Physical Chemistry Offer? Journal of Physical Chemistry Letters. 4:687-690.
Cui Q., Zhang L.L, Wu Z., Yethiraj A.. 2013. Generation and sensing of membrane curvature: Where materials science and biophysics meet. Current Opinion in Solid State & Materials Science. 17:164-174.
Mondal J., Mahanthappa M., Yethiraj A.. 2013. Self-Assembly of Gemini Surfactants: A Computer Simulation Study. Journal of Physical Chemistry B. 117:4254-4262.
Wu Z., Cui Q., Yethiraj A.. 2013. Why Do Arginine and Lysine Organize Lipids Differently? Insights from Coarse-Grained and Atomistic Simulations Journal of Physical Chemistry B. 117:12145-12156.
2012
Park S., Zhu X., Yethiraj A.. 2012. Atomistic Simulations of Dilute Polyelectrolyte Solutions. Journal of Physical Chemistry B. 116:4319-4327.
Cho H.W, Kwon G., Sung B.J, Yethiraj A.. 2012. Effect of Polydispersity on Diffusion in Random Obstacle Matrices. Physical Review Letters. 109
Mondal J., Yethiraj A.. 2012. Effect of secondary structure on the self-assembly of amphiphilic molecules: A multiscale simulation study. Journal of Chemical Physics. 136
Kim J.S, Wu Z., Morrow A.R, Yethiraj A., Yethiraj A.. 2012. Self-Diffusion and Viscosity in Electrolyte Solutions. Journal of Physical Chemistry B. 116:12007-12013.
Mondal J., Zhu X., Cui Q., Yethiraj A.. 2012. Sequence-Dependent pK(a) Shift Induced by Molecular Self-Assembly: Insights from Computer Simulation. Journal of Physical Chemistry B. 116:491-495.
2011
Kim JSoo, Yethiraj A.. 2011. Crowding Effects on Protein Association: Effect of Interactions between Crowding Agents. Journal of Physical Chemistry B. 115:347-353.
Mondal J, Yethiraj A.. 2011. Driving Force for the Association of Amphiphilic Molecules. Journal of Physical Chemistry Letters. 2:2391-2395.
Wu Z, Cui Q., Yethiraj A.. 2011. Driving Force for the Association of Hydrophobic Peptides: The Importance of Electrostatic Interactions in Coarse-Grained Water Models. Journal of Physical Chemistry Letters. 2:1794-1798.
Mondal J, Bratton BP, Li Y, Yethiraj A., Weisshaar J.C. 2011. Entropy-Based Mechanism of Ribosome-Nucleoid Segregation in E. coli Cells. Biophysical Journal. 100:2605-2613.
Jung HTae, Sung BJune, Yethiraj A.. 2011. The Influence of the Polymer Chain Stiffness on Tracer Diffusion in Polymeric Matrices. Journal of Polymer Science Part B-Polymer Physics. 49:818-825.
Wu Z, Cui Q., Yethiraj A.. 2011. A New Coarse-Grained Force Field for Membrane-Peptide Simulations. Journal of Chemical Theory and Computation. 7:3793-3802.
Frischknecht AL, Yethiraj A.. 2011. Two- and three-body interactions among nanoparticles in a polymer melt. Journal of Chemical Physics. 134
2006-2010
2010
Kim JSoo, Yethiraj A.. 2010. Crowding Effects on Association Reactions at Membranes. Biophysical Journal. 98:951-958.
Zhu X, Koenig P, Hoffmann M, Yethiraj A., Cui Q.. 2010. Establishing Effective Simulation Protocols for beta- and alpha/beta-Peptides. III. Molecular Mechanical Model for Acyclic beta-Amino Acids. Journal of Computational Chemistry. 31:2063-2077.
Wu Z, Cui Q., Yethiraj A.. 2010. A New Coarse-Grained Model for Water: The Importance of Electrostatic Interactions. Journal of Physical Chemistry B. 114:10524-10529.
Mondal J, Zhu X, Cui Q., Yethiraj A.. 2010. Self-Assembly of beta-Peptides: Insight from the Pair and Many-Body Free Energy of Association. Journal of Physical Chemistry C. 114:13551-13556.
Mondal J, Sung BJune, Yethiraj A.. 2010. Sequence dependent self-assembly of beta-peptides: Insights from a coarse-grained model. Journal of Chemical Physics. 132
Mondal J, Zhu X, Cui Q., Yethiraj A.. 2010. Sequence-Dependent Interaction of beta-Peptides with Membranes. Journal of Physical Chemistry B. 114:13585-13592.
Reddy G, Yethiraj A.. 2010. Solvent effects in polyelectrolyte adsorption: Computer simulations with explicit and implicit solvent. Journal of Chemical Physics. 132
Sung BJune, Yethiraj A.. 2010. Structure of void space in polymer solutions. Physical Review E. 81
2009
Ma L., Yethiraj A., Chen X., Cui Q.. 2009. A Computational Framework for Mechanical Response of Macromolecules: Application to the Salt Concentration Dependence of DNA Bendability. Biophysical Journal. 96:3543-3554.
Sung B.J, Yethiraj A.. 2009. Computer Simulations of Protein Diffusion in Compartmentalized Cell Membranes. Biophysical Journal. 97:472-479.
Kim J.S, Yethiraj A.. 2009. Effect of Macromolecular Crowding on Reaction Rates: A Computational and Theoretical Study. Biophysical Journal. 96:1333-1340.
Yethiraj A.. 2009. Liquid State Theory of Polyelectrolyte Solutions. Journal of Physical Chemistry B. 113:1539-1551.
Tang Y., Chen X., Yoo J., Yethiraj A., Cui Q.. 2009. Numerical Simulation of Nanoindentation and Patch Clamp Experiments on Mechanosensitive Channels of Large Conductance in Escherichia coli. Experimental Mechanics. 49:35-46.
Kim J.S, Damodaran S., Yethiraj A.. 2009. Retardation of Ice Crystallization by Short Peptides. Journal of Physical Chemistry A. 113:4403-4407.
Mondal J., Sung B.J, Yethiraj A.. 2009. Sequence-Directed Organization of beta-Peptides in Self-Assembled Monolayers. Journal of Physical Chemistry B. 113:9379-9385.
Sung B.J, Chang R.W, Yethiraj A.. 2009. Swelling of polymers in porous media. Journal of Chemical Physics. 130
2008
Pizzey CL, Pomerantz WC, Sung B-J, Yuwono VM, Gellman S.H, Hartgerink JD, Yethiraj A., Abbott NL. 2008. Characterization of nanofibers formed by self-assembly of β-peptide oligomers using small angle x-ray scattering. Journal of Chemical Physics. 129:095103/1-095103/8.
Kim JSoo, Yethiraj A.. 2008. A diffusive anomaly of water in aqueous sodium chloride solutions at low temperatures. Journal of Physical Chemistry B. 112:1729-1735.
Sung BJune, Yethiraj A.. 2008. The effect of matrix structure on the diffusion of fluids in porous media. Journal of Chemical Physics. 128
Kim J.S, Yethiraj A.. 2008. The effect of salt on the melting of ice: A molecular dynamics simulation study. Journal of Chemical Physics. 129
Zhu X, Koenig P, Gellman S.H, Yethiraj A., Cui Q.. 2008. Establishing Effective Simulation Protocols for β- and α/β-Peptides. II. Molecular Mechanical (MM) Model for a Cyclic β-Residue. Journal of Physical Chemistry B. 112:5439-5448.
Chen X, Cui Q., Tang Y, Yoo J, Yethiraj A.. 2008. Gating mechanisms of mechanosensitive channels of large conductance, I: A continuum mechanics-based hierarchical framework. Biophysical Journal. 95:563-580.
Tang Y, Yoo J, Yethiraj A., Cui Q., Chen X. 2008. Gating mechanisms of mechanosensitive channels of large conductance, II: Systematic study of conformational transitions. Biophysical Journal. 95:581-596.
Sung BJune, Yethiraj A.. 2008. Lateral diffusion of proteins in the plasma membrane: Spatial tessellation and percolation theory. Journal of Physical Chemistry B. 112:143-149.
Tang Y.Y, Yoo J., Yethiraj A., Cui Q., Chen X.. 2008. Mechanosensitive channels: Insights from continuum-based simulations. Cell Biochemistry and Biophysics. 52:1-18.
Padmanabhan V, Kumar SK, Yethiraj A.. 2008. Phase behavior of semiflexible polymer chains. Journal of Chemical Physics. 128
Chang W-S, Link S, Yethiraj A., Barbara PF. 2008. Single molecule spectroscopy of conjugated polymer chains in an electric field-aligned liquid crystal. Journal of Physical Chemistry B. 112:448-453.
2007
Zhu X, Yethiraj A., Cui Q.. 2007. Establishing effective simulation protocols for beta- and alpha/beta-mixed peptides. I. QM and QM/MM models. Journal of Chemical Theory and Computation. 3:1538-1549.
Moorthy J, Burgess R, Yethiraj A., Beebe D. 2007. Microfluidic based platform for characterization of protein interactions in hydrogel nanoenvironments. Analytical Chemistry. 79:5322-5327.
Sung BJune, Yethiraj A.. 2007. Permeation of a hard sphere fluid into a quenched matrix. Journal of Chemical Physics. 126
Barbara P.F, Chang W.S, Link S., Scholes G.D, Yethiraj A.. 2007. Structure and dynamics of conjugated polymers in liquid crystalline solvents. Annual Review of Physical Chemistry. 58:565-584.
Chang R, Yethiraj A.. 2007. Structure and dynamics of short chain molecules in disordered porous materials: A molecular dynamics simulation study. Journal of Chemical Physics. 126
2006
Reddy G., Chang R.W, Yethiraj A.. 2006. Adsorption and dynamics of a single polyelectrolyte chain near a planar charged surface: Molecular dynamics simulations with explicit solvent. Journal of Chemical Theory & Computation. 2:630-636.
Link S., Chang W.S, Yethiraj A., Barbara P.F. 2006. Anisotropic diffusion of elongated and aligned polymer chains in a nematic solvent. Journal of Physical Chemistry B. 110:19799.
Chang R.W, Yethiraj A.. 2006. Dilute solutions of strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent. Macromolecules. 39:821-828.
Chang R.W, Yethiraj A.. 2006. Dynamics of chain molecules in disordered materials. Physical Review Letters. 9610
Jagannathan K., Sung B.J, Yethiraj A.. 2006. Dynamics of probes in model glassy matrices. Physical Review Letters. 97
Reddy G., Yethiraj A.. 2006. Implicit and explicit solvent models for the simulation of dilute polymer solutions. Macromolecules. 39:8536.
Sung B.J, Yethiraj A.. 2006. Lateral diffusion and percolation in membranes. Physical Review Letters. 96
Khare R., Keblinski P., Yethiraj A.. 2006. Molecular dynamics simulations of heat and momentum transfer at a solid-fluid interface: Relationship between thermal and velocity slip. International Journal of Heat and Mass Transfer. 49:3401.
Link S., Chang W.S, Yethiraj A., Barbara P.F. 2006. Orthogonal orientations for solvation of polymer molecules in smectic solvents – art. no. 017801. Physical Review Letters. 9601:7801.
2001-2005
2005
Jagannathan K., Yethiraj A.. 2005. Comment on “molecular dynamics simulations of a fluid near its critical point” – Jagannathan and Yethiraj reply – art. no. 069602. Physical Review Letters. 9406:9602.
Jagannathan K., Yethiraj A.. 2005. Dynamics of fluids near the consolute critical point: A molecular-dynamics study of the Widom-Rowlinson mixture – art. no. 244506. Journal of Chemical Physics. 122:44506.
Jagannathan K., Reddy G., Yethiraj A.. 2005. Integral equation theory for symmetric nonadditive hard sphere mixtures. Journal of Physical Chemistry B. 109:6764-6768.
Yethiraj A., Sung B.J, Lado F.. 2005. Integral equation theory for two-dimensional polymer melts – art. no. 094910. Journal of Chemical Physics. 122:94910.
Sung B.J, Yethiraj A.. 2005. Integral equation theory of random copolymer melts. Macromolecules. 38:2000-2008.
Sung B.J, Yethiraj A.. 2005. Integral equation theory of random copolymer melts: Self-consistent treatment of intramolecular and intermolecular correlations – art. no. 234904. Journal of Chemical Physics. 122:34904.
Sung B.J, Yethiraj A.. 2005. Integral equation theory of randomly coupled multiblock copolymer melts: Effect of block size on the phase behavior – art. no. 214901. Journal of Chemical Physics. 123
Sung B.J, Yethiraj A.. 2005. Molecular-dynamics simulations for nonclassical kinetics of diffusion-controlled bimolecular reactions – art. no. 114503. Journal of Chemical Physics. 123:14503.
Sung B.J, Yethiraj A.. 2005. Monte Carlo simulation and self-consistent integral equation theory for polymers in quenched random media – art. no. 074909. Journal of Chemical Physics. 123:74909.
Chang R., Yethiraj A.. 2005. Osmotic pressure of salt-free polyelectrolyte solutions: A Monte Carlo simulation study. Macromolecules. 38:607-616.
2004
Reddy G., Yethiraj A.. 2004. The behavior of fluids near solutes: A density functional theory and computer simulation study. Journal of Chemical Physics. 121:4203-4209.
Chang R.W, Jagannathan K., Yethiraj A.. 2004. Diffusion of hard sphere fluids in disordered media: A molecular dynamics simulation study – art. no. 051101. Physical Review E. 6905:1101.
Jagannathan K., Yethiraj A.. 2004. Molecular dynamics simulations of a fluid near its critical point – art. no. 015701. Physical Review Letters. 9301:5701.
Miyazaki K., Bagchi B., Yethiraj A.. 2004. Self-consistent mode-coupling theory for the viscosity of rodlike polyelectrolyte solutions. Journal of Chemical Physics. 121:8120-8127.
Patra C.N, Chang R., Yethiraj A.. 2004. Structure of polyelectrolyte solutions at a charged surface. Journal of Physical Chemistry B. 108:9126-9132.
2003
Chang R., Yethiraj A.. 2003. The behavior of salt-free polyelectrolyte solutions at charged surfaces. Progress in Organic Coatings. 47:331-336.
Chang R.W, Yethiraj A.. 2003. Brownian dynamics simulations of polyelectrolyte solutions with divalent counterions. Journal of Chemical Physics. 118:11315-11325.
Yethiraj A.. 2003. Computer simulation study of two-dimensional polymer solutions. Macromolecules. 36:5854-5862.
Patra C.N, Yethiraj A.. 2003. Density functional theory for nonuniform polymers: Accurate treatment of the effect of attractive interactions. Journal of Chemical Physics. 118:4702-4706.
Reddy G., Lawrence C.P, Skinner J.L, Yethiraj A.. 2003. Liquid state theories for the structure of water. Journal of Chemical Physics. 119:13012-13016.
Sung B.J, Yethiraj A.. 2003. Monte Carlo simulations and integral equation theory for the structure of telechelic polymers. Journal of Chemical Physics. 119:6916-6924.
Jagannathan K., Yethiraj A.. 2003. Monte Carlo simulations for the phase behavior of symmetric nonadditive hard sphere mixtures. Journal of Chemical Physics. 118:7907-7911.
Yethiraj A.. 2003. Osmotic pressure of isotropic solutions of rodlike polymers. Journal of Chemical Physics. 118:3904-3905.
Muller M., MacDowell L.G, Yethiraj A.. 2003. Short chains at surfaces and interfaces: A quantitative comparison between density-functional theories and Monte Carlo simulations. Journal of Chemical Physics. 118:2929-2940.
Chang R.W, Yethiraj A.. 2003. Strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent. Journal of Chemical Physics. 118:6634-6647.
2002
Chang R.W, Yethiraj A.. 2002. Brownian dynamics simulations of salt-free polyelectrolyte solutions. Journal of Chemical Physics. 116:5284-5298.
Jagannathan K., Yethiraj A.. 2002. Density functional theory and Monte Carlo simulations for hard sphere fluids in square and rectangular channels. Journal of Chemical Physics. 116:5795-5800.
Miyazaki K., Yethiraj A.. 2002. Entanglement effects in mode coupling theories of polymers. Journal of Chemical Physics. 117:10448-10451.
Shew C.Y, Yethiraj A.. 2002. Integral equation theory for the structure of DNA solutions. Journal of Chemical Physics. 116:5308-5314.
Yethiraj A.. 2002. Integral equations for polymers in quenched random media. Journal of Chemical Physics. 116:5910-5911.
Jagannathan K., Chang R.W, Yethiraj A.. 2002. A Monte Carlo study of the self-assembly of bacteriorhodopsin. Biophysical Journal. 83:1902-1916.
Yethiraj A.. 2002. Polymer melts at solid surfaces. Advances In Chemical Physics. 121:89-139.
2001
Yethiraj A., Fynewever H., Shew C.Y. 2001. Density functional theory for pair correlation functions in polymeric liquids. Journal of Chemical Physics. 114:4323-4330.
Shew C.Y, Yethiraj A.. 2001. The effect of acid-base equilibria on the fractional charge and conformational properties of polyelectrolyte solutions. Journal of Chemical Physics. 114:2830-2838.
Srinivas G., Yethiraj A., Bagchi B.. 2001. Erratum: “Nonexponentiality of time dependent survival probability and the fractional viscosity dependence of the rate in diffusion controlled reactions in a polymer chain” (vol 114, pg 9170, 2001). Journal of Chemical Physics. 115:6268-6268.
Srinivas G., Yethiraj A., Bagchi B.. 2001. FRET by FET and dynamics of polymer folding. Journal of Physical Chemistry B. 105:2475-2478.
Khare R., de Pablo J., Yethiraj A.. 2001. Molecular simulation and continuum mechanics investigation of viscoelastic properties of fluids confined to molecularly thin films. Journal of Chemical Physics. 114:7593-7601.
Srinivas G., Yethiraj A., Bagchi B.. 2001. Nonexponentiality of time dependent survival probability and the fractional viscosity dependence of the rate in diffusion controlled reactions in a polymer chain. Journal of Chemical Physics. 114:9170-9178.
Chang R.W, Yethiraj A.. 2001. Solvent effects on the collapse dynamics of polymers. Journal of Chemical Physics. 114:7688-7699.
Kalyuzhnyi Y.V, Lin C.T, Stell G., Yethiraj A.. 2001. Structural and thermodynamic properties of a freely-jointed Yukawa hard-sphere chain fluid. Journal of Molecular Liquids. 92:85-96.
~2000
2000
Patra C.N, Yethiraj A.. 2000. Density functional theory for the nonspecific binding of salt to polyelectrolytes: Thermodynamic properties. Biophysical Journal. 78:699-706.
Patra C.N, Yethiraj A.. 2000. Generalized van der Waals density functional theory for nonuniform polymers. Journal of Chemical Physics. 112:1579-1584.
Yethiraj A.. 2000. Integral equation theory for the surface segregation from blends of linear and star polymers. Computational and Theoretical Polymer Science. 10:115-123.
Yethiraj A., Stell G.. 2000. An integral equation theory for the Widom-Rowlinson mixture. Journal of Statistical Physics. 100:39-47.
Egorov S.A, Yethiraj A., Skinner J.L. 2000. Local density enhancement in dilute supercritical solutions. Chemical Physics Letters. 317:558-566.
Shew C.Y, Yethiraj A.. 2000. Self-consistent integral equation theory for semiflexible chain polyelectrolyte solutions. Journal of Chemical Physics. 113:8841-8847.
1999
Shew C.Y, Yethiraj A.. 1999. Computer simulations and integral equation theory for the structure of salt-free rigid rod polyelectrolyte solutions: Explicit incorporation of counterions. Journal of Chemical Physics. 110:11599-11607.
Shew C.Y, Yethiraj A.. 1999. Conformational properties of isolated polyelectrolytes in poor solvents. Journal of Chemical Physics. 110:676-681.
Patra C.N, Yethiraj A.. 1999. Density functional theory for the distribution of small ions around polyions. Journal of Physical Chemistry B. 103:6080-6087.
Patra C.N, Yethiraj A., Curro J.G. 1999. The effect of attractions on the structure of fused sphere chains confined between surfaces. Journal of Chemical Physics. 111:1608-1614.
Yethiraj A.. 1999. Forces between surfaces immersed in polyelectrolyte solutions. Journal of Chemical Physics. 111:1797-1800.
Yethiraj A.. 1999. Molecular modeling of polymers at surfaces. Chemical Engineering Journal. 74:109-115.
Shew C.Y, Yethiraj A.. 1999. Monte Carlo simulations and self-consistent integral equation theory for polyelectrolyte solutions. Journal of Chemical Physics. 110:5437-5443.
Khare R., de Pablo J., Yethiraj A.. 1999. Response to “Comment on ‘Molecular simulation and continuum mechanics study of simple fluids in nonisothermal planar Couette flows’” J-Chem. Phys. 111, 10730 (1999). Journal of Chemical Physics. 111:10732-10733.
1998
Yethiraj A.. 1998. Density functional theory of polymers: A Curtin-Ashcroft type weighted density approximation. Journal of Chemical Physics. 109:3269-3275.
Shew C.Y, Yethiraj A.. 1998. Ion binding in tobacco mosaic virus solutions. Journal of Chemical Physics. 109:5162-5163.
Yethiraj A., Fynewever H.. 1998. Isotropic to nematic transition in semiflexible polymer melts. Molecular Physics. 93:693-701.
Ni H.H, Yethiraj A., Anderson C., Record M.T. 1998. Molecular and thermodynamic properties of DNA solutions containing mixed NaCl and MgCl2: Comparison of theories with experiments. Biophysical Journal. 74:A283-A283.
Fynewever H., Yethiraj A.. 1998. Phase behavior of semiflexible tangent hard sphere chains. Journal of Chemical Physics. 108:1636-1644.
Curro J.G, Weinhold J.D, McCoy J.D, Yethiraj A.. 1998. The structure of amorphous polymers near surfaces: athermal systems. Computational and Theoretical Polymer Science. 8:159-168.
Yethiraj A.. 1998. Theory for chain conformations and static structure of dilute and semidilute polyelectrolyte solutions. Journal of Chemical Physics. 108:1184-1192.
1997
Yethiraj A.. 1997. Conformational properties and static structure factor of polyelectrolyte solutions. Physical Review Letters. 78:3789-3792.
Wen Y., Yethiraj A., Weisshaar J.C. 1997. Excited state kinetics of neutral transition metal atoms by stimulated emission pumping: V*(3d(4)4s, a(4)D)+ hydrocarbons. Journal of Chemical Physics. 106:5509-5525.
Shew C.Y, Yethiraj A.. 1997. Integral equation theory of solutions of rigid polyelectrolytes. Journal of Chemical Physics. 106:5706-5719.
Khare R., dePablo J., Yethiraj A.. 1997. Molecular simulation and continuum mechanics study of simple fluids in non-isothermal planar couette flows. Journal of Chemical Physics. 107:2589-2596.
Khare R., dePablo J., Yethiraj A.. 1997. Rheological, thermodynamic, and structural studies of linear and branched alkanes under shear. Journal of Chemical Physics. 107:6956-6964.
1996
Shew C.Y, Yethiraj A.. 1996. Phase behavior of the Widom-Rowlinson mixture. Journal of Chemical Physics. 104:7665-7670.
Khare R., dePablo J.J, Yethiraj A.. 1996. Rheology of confined polymer melts. Macromolecules. 29:7910-7918.
Egorov S.A, Stephens M.D, Yethiraj A., Skinner J.L. 1996. Structure and dynamics of infinitely dilute solutions. Molecular Physics. 88:477-487.
Yethiraj A., Shew C.Y. 1996. Structure of polyelectrolyte solutions. Physical Review Letters. 77:3937-3940.
Yethiraj A.. 1996. Weighted density approximation for polymer melts. Chemical Applications of Density-Functional Theory. 629:274-285.
1995
Kumar S.K, Yethiraj A., Schweizer K.S, Leermakers F.AM. 1995. THE EFFECTS OF LOCAL STIFFNESS DISPARITY ON THE SURFACE SEGREGATION FROM BINARY POLYMER BLENDS. Journal of Chemical Physics. 103:10332-10346.
Yethiraj A.. 1995. ENTROPIC AND ENTHALPIC SURFACE SEGREGATION FROM BLENDS OF BRANCHED AND LINEAR-POLYMERS. Physical Review Letters. 74:2018-2021.
Singh C., Schweizer K.S, Yethiraj A.. 1995. FLUCTUATION PHENOMENA IN STRUCTURALLY SYMMETRICAL POLYMER BLENDS. Journal of Chemical Physics. 102:2187-2208.
Yethiraj A., Woodward C.E. 1995. MONTE-CARLO DENSITY-FUNCTIONAL THEORY OF NONUNIFORM POLYMER MELTS. Journal of Chemical Physics. 102:5499-5505.
Yethiraj A.. 1995. MONTE-CARLO SIMULATIONS FOR THE EQUATION OF STATE OF ATHERMAL LINEAR ALKANES. Journal of Chemical Physics. 102:6874-6880.
Phan S., Kierlik E., Rosinberg M.L, Yethiraj A., Dickman R.. 1995. PERTURBATION DENSITY-FUNCTIONAL THEORY AND MONTE-CARLO SIMULATIONS FOR THE STRUCTURE OF HARD TRIATOMIC FLUIDS IN SLITLIKE PORES. Journal of Chemical Physics. 102:2141-2150.
Yethiraj A., Curro J.G, Rajasekaran J.J. 1995. THERMODYNAMICS AND LOCAL-STRUCTURE OF VINYL POLYMER MELTS. Journal of Chemical Physics. 103:2229-2236.
1994
Woodward C.E, Yethiraj A.. 1994. DENSITY-FUNCTIONAL THEORY FOR INHOMOGENEOUS POLYMER-SOLUTIONS. Journal of Chemical Physics. 100:3181-3186.
Yethiraj A.. 1994. EFFECT OF CHAIN STIFFNESS ON THE CONFORMATIONAL PROPERTIES, PAIR CORRELATIONS, AND EQUATION OF STATE OF POLYMER MELTS. Journal of Chemical Physics. 101:9104-9112.
Grayce C.J, Yethiraj A., Schweizer K.S. 1994. LIQUID-STATE THEORY OF THE DENSITY-DEPENDENT CONFORMATION OF NONPOLAR LINEAR-POLYMERS. Journal of Chemical Physics. 100:6857-6872.
Yethiraj A., Dickman R., Szamel G., Kierlik E., Rosinberg M.L. 1994. LOCAL-STRUCTURE AND ORIENTATIONAL CORRELATIONS IN FLUIDS COMPOSED OF LINEAR TRIATOMIC-MOLECULES. Molecular Physics. 82:937-955.
Yethiraj A.. 1994. MONTE-CARLO SIMULATION OF CONFINED SEMIFLEXIBLE POLYMER MELTS. Journal of Chemical Physics. 101:2489-2497.
Yethiraj A.. 1994. MONTE-CARLO SIMULATION OF SEMIFLEXIBLE HARD TRIATOMIC FLUIDS. Molecular Physics. 82:957-972.
Dickman R., Yethiraj A.. 1994. POLYMER-INDUCED FORCES BETWEEN COLLOIDAL PARTICLES – A MONTE-CARLO SIMULATION. Journal of Chemical Physics. 100:4683-4690.
1993
Hall C.K, Yethiraj A., Wichert J.M. 1993. EQUATIONS OF STATE FOR SQUARE-WELL CHAIN FLUIDS USING THE GENERALIZED FLORY APPROACH. Fluid Phase Equilibria. 83:313-322.
1992
Yethiraj A., Hall C.K, Dickman R.. 1992. INTERACTION BETWEEN COLLOIDS IN SOLUTIONS CONTAINING DISSOLVED POLYMER. Journal of Colloid and Interface Science. 151:102-117.
Yethiraj A., Honnell K.G, Hall C.K. 1992. MONTE-CARLO CALCULATION OF THE OSMOTIC 2ND VIRIAL-COEFFICIENT OF OFF-LATTICE ATHERMAL POLYMERS. Macromolecules. 25:3979-3983.
Yethiraj A., Hall C.K. 1992. MONTE-CARLO SIMULATIONS AND INTEGRAL-EQUATION THEORY FOR MICROSCOPIC CORRELATIONS IN POLYMERIC FLUIDS. Journal of Chemical Physics. 96:797-807.
1991
Yethiraj A., Hall C.K. 1991. BEHAVIOR OF STARLIKE POLYMERS BETWEEN WALLS. Macromolecules. 24:709-713.
Yethiraj A., Hall C.K. 1991. EQUATIONS OF STATE FOR STAR POLYMERS. Journal of Chemical Physics. 94:3943-3948.
Yethiraj A., Hall C.K. 1991. GENERALIZED FLORY EQUATIONS OF STATE FOR SQUARE-WELL CHAINS. Journal of Chemical Physics. 95:8494-8506.
Yethiraj A., Hall C.K. 1991. INTEGRAL-EQUATION THEORY FOR THE ADSORPTION OF CHAIN FLUIDS IN SLITLIKE PORES. Journal of Chemical Physics. 95:3749-3755.
Yethiraj A., Hall C.K. 1991. MONTE-CARLO SIMULATION OF THE EQUILIBRIUM PARTITIONING OF CHAIN FLUIDS BETWEEN A BULK AND A PORE. Molecular Physics. 73:503-515.
Yethiraj A., Hall C.K. 1991. SQUARE-WELL CHAINS – BULK EQUATION OF STATE USING PERTURBATION-THEORY AND MONTE-CARLO SIMULATIONS OF THE BULK PRESSURE AND OF THE DENSITY PROFILES NEAR WALLS. Journal of Chemical Physics. 95:1999-2005.
Yethiraj A., Hall C.K. 1991. SQUARE-WELL DIATOMICS – BULK EQUATION OF STATE, DENSITY PROFILES NEAR WALLS, VIRIAL-COEFFICIENTS AND COEXISTENCE PROPERTIES. Molecular Physics. 72:619-641.
1990
Yethiraj A., Hall C.K. 1990. LOCAL-STRUCTURE OF FLUIDS CONTAINING CHAIN-LIKE MOLECULES – POLYMER REFERENCE INTERACTION SITE MODEL WITH A YUKAWA CLOSURE. Journal of Chemical Physics. 93:5315-5321.
Yethiraj A., Hall C.K. 1990. MONTE-CARLO SIMULATION OF POLYMERS CONFINED BETWEEN FLAT PLATES. Macromolecules. 23:1865-1872.
Yethiraj A., Hall C.K, Honnell K.G. 1990. SITE-SITE CORRELATIONS IN SHORT CHAIN FLUIDS. Journal of Chemical Physics. 93:4453-4461.
1989
Yethiraj A., Hall C.K. 1989. MONTE-CARLO SIMULATION OF HARD CHAIN HARD SPHERE MIXTURES IN SLITLIKE PORES. Journal of Chemical Physics. 91:4827-4837.
1988
Yethiraj A., Kuszta B., Smith C.B. 1988. IDENTIFICATION AND FEEDBACK-CONTROL OF NONLINEAR-SYSTEMS. Chemical Engineering Communications. 71:1-22.
1987
Yethiraj A., Sivakumar S., Chidambaram M., Shankar H.S. 1987. ANALYSIS OF TRANSPORT REACTORS FOR CATALYTIC CRACKING – COMPARISON OF VERTICAL UPFLOW, DOWNFLOW AND HORIZONTAL REACTORS. Hungarian Journal of Industrial Chemistry. 15:323-332.
Yethiraj A., Smith C.B. 1987. NONLINEAR FEEDBACK-CONTROL OF A CLASS OF NONLINEAR-SYSTEMS. Electronics Letters. 23:18-20.