Publications

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2016-Now

2020

Singh A.N, Yethiraj A..  2020.  Driving Force for the Complexation of Charged Polypeptides. Journal of Physical Chemistry B. 124:1285-1292.

Kil K.H, Yethiraj A., Kim J.S.  2020.  Nematic ordering of hard rods under strong confinement in a dense array of nanoposts. Physical Review E. 101:032705

Jung H., Yethiraj A..  2020.  Phase behavior of continuous-space systems: A supervised machine learning approach. Journal of Chemical Physics. 153:064904

Jung H., Yethiraj A..  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.

Muralidharan A., Schmidt J.R, Yethiraj A..  2020.  Solvation Induced Ring Puckering Effect in Fluorinated Prolines and Its Inclusion in Classical Force Fields. Journal of Physical Chemistry B. 124:5899-5906.

Jeong K.J, McDaniel J.G, Yethiraj A..  2020.  A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions. Journal of Physical Chemistry B. 124:7475-7483.

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 LiquidsJournal 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 FieldsMacromolecules. 51:5336-5345.

Mantha S., Jackson G.L, Mahanthappa M.K, Yethiraj A..  2018.  Counterion-Regulated Dynamics of Water Confined in Lyotropic Liquid Crystalline MorphologiesJournal of Physical Chemistry B. 122:2408-2413.

Jeong K.J, Yethiraj A..  2018.  The Driving Force for the Association of Gemini SurfactantsJournal of Physical Chemistry B. 122:3259-3265.

McDaniel J.G, Yethiraj A..  2018.  Grotthuss Transport of Iodide in EMIM/I-3 Ionic CrystalJournal of Physical Chemistry B. 122:250-257.

McDaniel JG, Yethiraj A..  2018.  Influence of Electronic Polarization on the Structure of Ionic LiquidsJournal 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 CrystalsJ Phys Chem B. :Inpress.

Jung H., Yethiraj A..  2018.  A simulation method for the phase diagram of complex fluid mixturesJournal of Chemical Physics. 148

2017

Son C.Y, Yethiraj A., Cui Q..  2017.  Cavity hydration dynamics in cytochrome c oxidase and functional implicationsProceedings 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 EnvironmentPhysical Review Letters. 118

McDaniel JG, Yethiraj A..  2017.  Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid CrystalsJournal 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 dynamicsJournal 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-AssemblyJournal 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 sphericityProceedings 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 PoresJournal 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 LiquidsJournal 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 FieldJournal 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 releaseNature Communications. 7

Mantha S., Yethiraj A..  2016.  Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factorJournal of Chemical Physics. 144

McDaniel J.G, Mantha S., Yethiraj A..  2016.  Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid CrystalsJournal 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 ScalingJournal of Physical Chemistry B. 120:3560-3568.

McDaniel J.G, Yethiraj A..  2016.  Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystalsJournal 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 BilayersJournal of Physical Chemistry B. 120:8424-8437.

Yethiraj A..  2016.  Structure of room temperature ionic liquidsJournal 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 phasePhysical 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 SurfactantsJournal 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 coliMolecular 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 ModelJournal 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 SolventJournal 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 LiquidACS Macro Letters. 4:799-803.

Chang R., Kim Y., Yethiraj A..  2015.  Osmotic Pressure of Polyelectrolyte Solutions with Salt: Grand Canonical Monte Carlo Simulation StudiesMacromolecules. 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 TemperatureMacromolecules. 47:438-446.

Choi E., Mondal J., Yethiraj A..  2014.  Coarse-Grained Models for Aqueous Polyethylene Glycol SolutionsJournal 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 BF4Journal 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 ModelsJournal 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 meetCurrent Opinion in Solid State & Materials Science. 17:164-174.

Mondal J., Mahanthappa M., Yethiraj A..  2013.  Self-Assembly of Gemini Surfactants: A Computer Simulation StudyJournal 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 SolutionsJournal 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 MatricesPhysical Review Letters. 109

Mondal J., Yethiraj A..  2012.  Effect of secondary structure on the self-assembly of amphiphilic molecules: A multiscale simulation studyJournal of Chemical Physics. 136

Kim J.S, Wu Z., Morrow A.R, Yethiraj A., Yethiraj A..  2012.  Self-Diffusion and Viscosity in Electrolyte SolutionsJournal 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 SimulationJournal of Physical Chemistry B. 116:491-495.

2011

Kim JSoo, Yethiraj A..  2011.  Crowding Effects on Protein Association: Effect of Interactions between Crowding AgentsJournal of Physical Chemistry B. 115:347-353.

Mondal J, Yethiraj A..  2011.  Driving Force for the Association of Amphiphilic MoleculesJournal 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 ModelsJournal 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 CellsBiophysical Journal. 100:2605-2613.

Jung HTae, Sung BJune, Yethiraj A..  2011.  The Influence of the Polymer Chain Stiffness on Tracer Diffusion in Polymeric MatricesJournal 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 SimulationsJournal of Chemical Theory and Computation. 7:3793-3802.

Frischknecht AL, Yethiraj A..  2011.  Two- and three-body interactions among nanoparticles in a polymer meltJournal of Chemical Physics. 134

2006-2010

2010

Kim JSoo, Yethiraj A..  2010.  Crowding Effects on Association Reactions at MembranesBiophysical 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 AcidsJournal of Computational Chemistry. 31:2063-2077.

Wu Z, Cui Q., Yethiraj A..  2010.  A New Coarse-Grained Model for Water: The Importance of Electrostatic InteractionsJournal 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 AssociationJournal 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 modelJournal of Chemical Physics. 132

Mondal J, Zhu X, Cui Q., Yethiraj A..  2010.  Sequence-Dependent Interaction of beta-Peptides with MembranesJournal of Physical Chemistry B. 114:13585-13592.

Reddy G, Yethiraj A..  2010.  Solvent effects in polyelectrolyte adsorption: Computer simulations with explicit and implicit solventJournal of Chemical Physics. 132

Sung BJune, Yethiraj A..  2010.  Structure of void space in polymer solutionsPhysical 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 BendabilityBiophysical Journal. 96:3543-3554.

Sung B.J, Yethiraj A..  2009.  Computer Simulations of Protein Diffusion in Compartmentalized Cell MembranesBiophysical Journal. 97:472-479.

Kim J.S, Yethiraj A..  2009.  Effect of Macromolecular Crowding on Reaction Rates: A Computational and Theoretical StudyBiophysical Journal. 96:1333-1340.

Yethiraj A..  2009.  Liquid State Theory of Polyelectrolyte SolutionsJournal 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 coliExperimental Mechanics. 49:35-46.

Kim J.S, Damodaran S., Yethiraj A..  2009.  Retardation of Ice Crystallization by Short PeptidesJournal of Physical Chemistry A. 113:4403-4407.

Mondal J., Sung B.J, Yethiraj A..  2009.  Sequence-Directed Organization of beta-Peptides in Self-Assembled MonolayersJournal of Physical Chemistry B. 113:9379-9385.

Sung B.J, Chang R.W, Yethiraj A..  2009.  Swelling of polymers in porous mediaJournal 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 scatteringJournal 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 temperaturesJournal of Physical Chemistry B. 112:1729-1735.

Sung BJune, Yethiraj A..  2008.  The effect of matrix structure on the diffusion of fluids in porous mediaJournal of Chemical Physics. 128

Kim J.S, Yethiraj A..  2008.  The effect of salt on the melting of ice: A molecular dynamics simulation studyJournal 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-ResidueJournal 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 frameworkBiophysical 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 transitionsBiophysical Journal. 95:581-596.

Sung BJune, Yethiraj A..  2008.  Lateral diffusion of proteins in the plasma membrane: Spatial tessellation and percolation theoryJournal 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 simulationsCell Biochemistry and Biophysics. 52:1-18.

Padmanabhan V, Kumar SK, Yethiraj A..  2008.  Phase behavior of semiflexible polymer chainsJournal 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 crystalJournal 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 modelsJournal 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 nanoenvironmentsAnalytical Chemistry. 79:5322-5327.

Sung BJune, Yethiraj A..  2007.  Permeation of a hard sphere fluid into a quenched matrixJournal 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 solventsAnnual 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 studyJournal 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 solventJournal 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 solventJournal 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 solventMacromolecules. 39:821-828.

Chang R.W, Yethiraj A..  2006.  Dynamics of chain molecules in disordered materialsPhysical Review Letters. 9610

Jagannathan K., Sung B.J, Yethiraj A..  2006.  Dynamics of probes in model glassy matricesPhysical Review Letters. 97

Reddy G., Yethiraj A..  2006.  Implicit and explicit solvent models for the simulation of dilute polymer solutionsMacromolecules. 39:8536.

Sung B.J, Yethiraj A..  2006.  Lateral diffusion and percolation in membranesPhysical 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 slipInternational 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. 017801Physical 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. 069602Physical 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. 244506Journal of Chemical Physics. 122:44506.

Jagannathan K., Reddy G., Yethiraj A..  2005.  Integral equation theory for symmetric nonadditive hard sphere mixturesJournal 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. 094910Journal of Chemical Physics. 122:94910.

Sung B.J, Yethiraj A..  2005.  Integral equation theory of random copolymer meltsMacromolecules. 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. 234904Journal 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. 214901Journal of Chemical Physics. 123

Sung B.J, Yethiraj A..  2005.  Molecular-dynamics simulations for nonclassical kinetics of diffusion-controlled bimolecular reactions – art. no. 114503Journal 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. 074909Journal of Chemical Physics. 123:74909.

Chang R., Yethiraj A..  2005.  Osmotic pressure of salt-free polyelectrolyte solutions: A Monte Carlo simulation studyMacromolecules. 38:607-616.

2004

Reddy G., Yethiraj A..  2004.  The behavior of fluids near solutes: A density functional theory and computer simulation studyJournal 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. 051101Physical Review E. 6905:1101.

Jagannathan K., Yethiraj A..  2004.  Molecular dynamics simulations of a fluid near its critical point – art. no. 015701Physical Review Letters. 9301:5701.

Miyazaki K., Bagchi B., Yethiraj A..  2004.  Self-consistent mode-coupling theory for the viscosity of rodlike polyelectrolyte solutionsJournal of Chemical Physics. 121:8120-8127.

Patra C.N, Chang R., Yethiraj A..  2004.  Structure of polyelectrolyte solutions at a charged surfaceJournal of Physical Chemistry B. 108:9126-9132.

2003

Chang R., Yethiraj A..  2003.  The behavior of salt-free polyelectrolyte solutions at charged surfacesProgress in Organic Coatings. 47:331-336.

Chang R.W, Yethiraj A..  2003.  Brownian dynamics simulations of polyelectrolyte solutions with divalent counterionsJournal of Chemical Physics. 118:11315-11325.

Yethiraj A..  2003.  Computer simulation study of two-dimensional polymer solutionsMacromolecules. 36:5854-5862.

Patra C.N, Yethiraj A..  2003.  Density functional theory for nonuniform polymers: Accurate treatment of the effect of attractive interactionsJournal of Chemical Physics. 118:4702-4706.

Reddy G., Lawrence C.P, Skinner J.L, Yethiraj A..  2003.  Liquid state theories for the structure of waterJournal of Chemical Physics. 119:13012-13016.

Sung B.J, Yethiraj A..  2003.  Monte Carlo simulations and integral equation theory for the structure of telechelic polymersJournal of Chemical Physics. 119:6916-6924.

Jagannathan K., Yethiraj A..  2003.  Monte Carlo simulations for the phase behavior of symmetric nonadditive hard sphere mixturesJournal of Chemical Physics. 118:7907-7911.

Yethiraj A..  2003.  Osmotic pressure of isotropic solutions of rodlike polymersJournal 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 simulationsJournal of Chemical Physics. 118:2929-2940.

Chang R.W, Yethiraj A..  2003.  Strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solventJournal of Chemical Physics. 118:6634-6647.

2002

Chang R.W, Yethiraj A..  2002.  Brownian dynamics simulations of salt-free polyelectrolyte solutionsJournal 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 channelsJournal of Chemical Physics. 116:5795-5800.

Miyazaki K., Yethiraj A..  2002.  Entanglement effects in mode coupling theories of polymersJournal of Chemical Physics. 117:10448-10451.

Shew C.Y, Yethiraj A..  2002.  Integral equation theory for the structure of DNA solutionsJournal of Chemical Physics. 116:5308-5314.

Yethiraj A..  2002.  Integral equations for polymers in quenched random mediaJournal of Chemical Physics. 116:5910-5911.

Jagannathan K., Chang R.W, Yethiraj A..  2002.  A Monte Carlo study of the self-assembly of bacteriorhodopsinBiophysical Journal. 83:1902-1916.

Yethiraj A..  2002.  Polymer melts at solid surfacesAdvances In Chemical Physics. 121:89-139.

2001

Yethiraj A., Fynewever H., Shew C.Y.  2001.  Density functional theory for pair correlation functions in polymeric liquidsJournal 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 solutionsJournal 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 foldingJournal 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 filmsJournal 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 chainJournal of Chemical Physics. 114:9170-9178.

Chang R.W, Yethiraj A..  2001.  Solvent effects on the collapse dynamics of polymersJournal 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 fluidJournal 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 propertiesBiophysical Journal. 78:699-706.

Patra C.N, Yethiraj A..  2000.  Generalized van der Waals density functional theory for nonuniform polymersJournal of Chemical Physics. 112:1579-1584.

Yethiraj A..  2000.  Integral equation theory for the surface segregation from blends of linear and star polymersComputational and Theoretical Polymer Science. 10:115-123.

Yethiraj A., Stell G..  2000.  An integral equation theory for the Widom-Rowlinson mixtureJournal of Statistical Physics. 100:39-47.

Egorov S.A, Yethiraj A., Skinner J.L.  2000.  Local density enhancement in dilute supercritical solutionsChemical Physics Letters. 317:558-566.

Shew C.Y, Yethiraj A..  2000.  Self-consistent integral equation theory for semiflexible chain polyelectrolyte solutionsJournal 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 counterionsJournal of Chemical Physics. 110:11599-11607.

Shew C.Y, Yethiraj A..  1999.  Conformational properties of isolated polyelectrolytes in poor solventsJournal of Chemical Physics. 110:676-681.

Patra C.N, Yethiraj A..  1999.  Density functional theory for the distribution of small ions around polyionsJournal 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 surfacesJournal of Chemical Physics. 111:1608-1614.

Yethiraj A..  1999.  Forces between surfaces immersed in polyelectrolyte solutionsJournal of Chemical Physics. 111:1797-1800.

Yethiraj A..  1999.  Molecular modeling of polymers at surfacesChemical Engineering Journal. 74:109-115.

Shew C.Y, Yethiraj A..  1999.  Monte Carlo simulations and self-consistent integral equation theory for polyelectrolyte solutionsJournal 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 approximationJournal of Chemical Physics. 109:3269-3275.

Shew C.Y, Yethiraj A..  1998.  Ion binding in tobacco mosaic virus solutionsJournal of Chemical Physics. 109:5162-5163.

Yethiraj A., Fynewever H..  1998.  Isotropic to nematic transition in semiflexible polymer meltsMolecular 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 experimentsBiophysical Journal. 74:A283-A283.

Fynewever H., Yethiraj A..  1998.  Phase behavior of semiflexible tangent hard sphere chainsJournal 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 systemsComputational and Theoretical Polymer Science. 8:159-168.

Yethiraj A..  1998.  Theory for chain conformations and static structure of dilute and semidilute polyelectrolyte solutionsJournal of Chemical Physics. 108:1184-1192.

1997

Yethiraj A..  1997.  Conformational properties and static structure factor of polyelectrolyte solutionsPhysical 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)+ hydrocarbonsJournal of Chemical Physics. 106:5509-5525.

Shew C.Y, Yethiraj A..  1997.  Integral equation theory of solutions of rigid polyelectrolytesJournal 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 flowsJournal of Chemical Physics. 107:2589-2596.

Khare R., dePablo J., Yethiraj A..  1997.  Rheological, thermodynamic, and structural studies of linear and branched alkanes under shearJournal of Chemical Physics. 107:6956-6964.

1996

Shew C.Y, Yethiraj A..  1996.  Phase behavior of the Widom-Rowlinson mixtureJournal of Chemical Physics. 104:7665-7670.

Khare R., dePablo J.J, Yethiraj A..  1996.  Rheology of confined polymer meltsMacromolecules. 29:7910-7918.

Egorov S.A, Stephens M.D, Yethiraj A., Skinner J.L.  1996.  Structure and dynamics of infinitely dilute solutionsMolecular Physics. 88:477-487.

Yethiraj A., Shew C.Y.  1996.  Structure of polyelectrolyte solutionsPhysical Review Letters. 77:3937-3940.

Yethiraj A..  1996.  Weighted density approximation for polymer meltsChemical 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 BLENDSJournal of Chemical Physics. 103:10332-10346.

Yethiraj A..  1995.  ENTROPIC AND ENTHALPIC SURFACE SEGREGATION FROM BLENDS OF BRANCHED AND LINEAR-POLYMERSPhysical Review Letters. 74:2018-2021.

Singh C., Schweizer K.S, Yethiraj A..  1995.  FLUCTUATION PHENOMENA IN STRUCTURALLY SYMMETRICAL POLYMER BLENDSJournal of Chemical Physics. 102:2187-2208.

Yethiraj A., Woodward C.E.  1995.  MONTE-CARLO DENSITY-FUNCTIONAL THEORY OF NONUNIFORM POLYMER MELTSJournal of Chemical Physics. 102:5499-5505.

Yethiraj A..  1995.  MONTE-CARLO SIMULATIONS FOR THE EQUATION OF STATE OF ATHERMAL LINEAR ALKANESJournal 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 PORESJournal of Chemical Physics. 102:2141-2150.

Yethiraj A., Curro J.G, Rajasekaran J.J.  1995.  THERMODYNAMICS AND LOCAL-STRUCTURE OF VINYL POLYMER MELTSJournal of Chemical Physics. 103:2229-2236.

1994

Woodward C.E, Yethiraj A..  1994.  DENSITY-FUNCTIONAL THEORY FOR INHOMOGENEOUS POLYMER-SOLUTIONSJournal 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 MELTSJournal 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-POLYMERSJournal 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-MOLECULESMolecular Physics. 82:937-955.

Yethiraj A..  1994.  MONTE-CARLO SIMULATION OF CONFINED SEMIFLEXIBLE POLYMER MELTSJournal of Chemical Physics. 101:2489-2497.

Yethiraj A..  1994.  MONTE-CARLO SIMULATION OF SEMIFLEXIBLE HARD TRIATOMIC FLUIDSMolecular Physics. 82:957-972.

Dickman R., Yethiraj A..  1994.  POLYMER-INDUCED FORCES BETWEEN COLLOIDAL PARTICLES – A MONTE-CARLO SIMULATIONJournal 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 APPROACHFluid Phase Equilibria. 83:313-322.

1992

Yethiraj A., Hall C.K, Dickman R..  1992.  INTERACTION BETWEEN COLLOIDS IN SOLUTIONS CONTAINING DISSOLVED POLYMERJournal 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 POLYMERSMacromolecules. 25:3979-3983.

Yethiraj A., Hall C.K.  1992.  MONTE-CARLO SIMULATIONS AND INTEGRAL-EQUATION THEORY FOR MICROSCOPIC CORRELATIONS IN POLYMERIC FLUIDSJournal of Chemical Physics. 96:797-807.

1991

Yethiraj A., Hall C.K.  1991.  BEHAVIOR OF STARLIKE POLYMERS BETWEEN WALLSMacromolecules. 24:709-713.

Yethiraj A., Hall C.K.  1991.  EQUATIONS OF STATE FOR STAR POLYMERSJournal of Chemical Physics. 94:3943-3948.

Yethiraj A., Hall C.K.  1991.  GENERALIZED FLORY EQUATIONS OF STATE FOR SQUARE-WELL CHAINSJournal of Chemical Physics. 95:8494-8506.

Yethiraj A., Hall C.K.  1991.  INTEGRAL-EQUATION THEORY FOR THE ADSORPTION OF CHAIN FLUIDS IN SLITLIKE PORESJournal 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 POREMolecular 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 WALLSJournal 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 PROPERTIESMolecular 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 CLOSUREJournal of Chemical Physics. 93:5315-5321.

Yethiraj A., Hall C.K.  1990.  MONTE-CARLO SIMULATION OF POLYMERS CONFINED BETWEEN FLAT PLATESMacromolecules. 23:1865-1872.

Yethiraj A., Hall C.K, Honnell K.G.  1990.  SITE-SITE CORRELATIONS IN SHORT CHAIN FLUIDSJournal of Chemical Physics. 93:4453-4461.

1989

Yethiraj A., Hall C.K.  1989.  MONTE-CARLO SIMULATION OF HARD CHAIN HARD SPHERE MIXTURES IN SLITLIKE PORESJournal of Chemical Physics. 91:4827-4837.

1988

Yethiraj A., Kuszta B., Smith C.B.  1988.  IDENTIFICATION AND FEEDBACK-CONTROL OF NONLINEAR-SYSTEMSChemical 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 REACTORSHungarian Journal of Industrial Chemistry. 15:323-332.

Yethiraj A., Smith C.B.  1987.  NONLINEAR FEEDBACK-CONTROL OF A CLASS OF NONLINEAR-SYSTEMSElectronics Letters. 23:18-20.