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2012
2011
2010
2009
2000-2008
1990-1999
Most Cited
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2013
Research Articles
[168] M.J. McGrath, I-F.W. Kuo, B.F. Ngouana, J.N. Ghogomu, C.J. Mundy, A.V. Marenich , C.J. Cramer, D.G. Truhlar, and J.I. Siepmann, 'Calculation of the free energy of solvation and dissociation of
HCl in water via Monte Carlo simulations and continuum solvation
models,' Phys. Chem. Chem. Phys.,
submitted for publication.
[167] A.D. Cortes-Morales, I.G. Econonmou, C.J. Peters, and J.I. Siepmann, 'Influence of simulation protocols on the efficiency of Gibbs
ensemble Monte Carlo simulations,' Molec. Simul.,
submitted for publication.
[166] P. Bai, P. Ghosh, J. Sung, D. Kohen, J.I. Siepmann, and R.Q. Snurr, 'A computational study of the adsorption of n-perfluorohexane in
zeolite BCR-704,' Fluid Phase Equil.,
submitted for publication.
[165] S.J. Keasler and J.I. Siepmann, 'Understanding the sensitivity of nucleation free energies: The
role of supersaturation and temperature,' Phys. Rev. Lett.,
submitted for publication.
[164] P. Bai and J.I. Siepmann, 'Assessment and optimization of configurational-bias Monte Carlo
particle swap strategies for simulations of water in the Gibbs
ensemble,' J. Chem. Theor. Comp.,
submitted for publication.
[163] N. Rai, K.A. Maerzke, and J.I. Siepmann, 'Structural analysis of liquid benzene and toluene: Confirming the
preference for Y-shaped arrangements,' J. Phys. Chem. Lett.,
submitted for publication.
[162] P. Bai, J.I. Siepmann, and M.W. Deem, 'Adsorption of glucose into zeolite beta from aqueous solution,' AIChE J.
59, online (2013).
[161] P. Bai and J.I. Siepmann, 'Selective adsorption from dilute solutions: Gibbs ensemble Monte
Carlo simulations,' Fluid Phase Equil.
337, online (2012).
[160] S.J. Keasler, J.L. Lewin, N.E. Schultz, R.B. Ross, N.M. Gryska, M. Nakamura, and J.I. Siepmann, 'Molecular insights for the optimization of solvent-based
selective extraction of ethanol from fermentation broths,' AIChE J.
59, online (2013).
[159] H.R. Leverentz, J.I. Siepmann, D.G. Truhlar, V. Loukonen, and H. Vehkamaki, 'Energetics of atmospherically implicated clusters made of
sulfuric acid, ammonia, and dimethyl amine,' J. Phys. Chem. A
117, 3819-3825 (2013).
[158] N. Rai and J.I. Siepmann, 'Transferable potentials for phase equilibria. 10.
Explicit-hydrogen description of substituted benzenes and
polycyclic aromatic compounds,' J. Phys. Chem. B
117, 273-288 (2013).
[157] S.L. Mielke, M. Dinpajooh, J.I. Siepmann, and D.G. Truhlar, 'Efficient methods for including quantum effects in Monte Carlo
calculations on large systems: Extension of the displaced points
path integral method and other effective potential methods to
calculate properties and distributions,' J. Chem. Phys.
138, 014110/15 pages (2013).
Reviews and Conference Proceedings [R24] R.K. Lindsey, J.L. Rafferty, B.L. Eggimann, J.I. Siepmann, and M.R. Schure, 'Molecular Simulation Studies of Reversed-Phase Liquid Chromatography: A Review', J. Chromatogr. A, 1287, 60-82 (2013). top of page
2012 Research Articles
[156] M. Chen., M. Titcombe, J.-K. Jiang, C. Jen, C.-G. Kuang, M.L. Fischer, F.L. Eisele, J.I. Siepmann, D.R. Hanson, J. Zhao, and P.H. McMurry, 'Acid-base chemical reaction model for nucleation rates in the
polluted atmospheric boundary layer,' Proc. Natl. Acad. Sci. USA
109, 18713-18718 (2012).
[155] P. Bai, M. Tsapatsis, and J.I. Siepmann, 'Multicomponent adsorption of alcohols onto silicalite-1 from
aqueous solution: Isotherms, structural analysis, and assessment
of ideal adsorbed solution theory,' Langmuir
28, 15566-15576 (2012).
[154] S.J. Keasler, S.M. Charan, C.D. Wick, I.G. Econonmou, and J.I. Siepmann, 'Transferable potentials for phase equilibria-United atom
description of five- and six-membered cyclic alkanes and ethers,' J. Phys. Chem. B
116, 11234-11246 (2012).
[153] H.R. Leverentz, K.A. Maerzke, S.J. Keasler, J.I. Siepmann, and D.G. Truhlar, 'Electrostatically embedded many-body method for dipole moments,
partial atomic charges, and charge transfer,' Phys. Chem. Chem. Phys.
14, 7669-7678 (2012).
[152] B.S. Mallik, I-F.W. Kuo, L.E. Fried, and J.I. Siepmann, 'Understanding the solubility of triamino trinitro benzene in
hydrous tetramethylammonium fluoride: A first principles
molecular dynamics simulation study,' Phys. Chem. Chem. Phys.
14, 4884-4890 (2012).
[151] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'A molecular simulation study of the effects of stationary phase
and solute chain length in reversed-phase liquid chromatography,' J. Chromatogr. A
1223, 24-34 (2012).
top of page
2011 Research Articles
[150] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Retention mechanism for polycyclic aromatic hydrocarbons in
reversed-phase liquid chromatography with monomeric stationary phases,' J. Chromatogr. A
1218, 9183-9193 (2011).
[149] M.J. McGrath, I-F.W. Kuo, and J.I. Siepmann, 'Liquid structures of water, methanol, and hydrogen fluoride at
ambient conditions from first principles molecular dynamics
simulations with a dispersion corrected density functional,' Phys. Chem. Chem. Phys.
13, 19943-19950 (2011).
[148] M.J. McGrath, I-F.W. Kuo, J.N. Ghogomu, C.J. Mundy, and J.I. Siepmann, 'Vapor-liquid coexistence curves for methanol and methane using
dispersion corrected density functional theory,' J. Phys. Chem. B
115, 11688-11692 (2011).
[147] M.D. Baer, C.J. Mundy, M.J. McGrath, I-F.W. Kuo, J.I. Siepmann, and D.J. Tobias, 'Re-examining the properties of the aqueous vapor-liquid interface
using dispersion corrected density functional theory,' J. Chem. Phys.
135, art. no. 124712 (8 pages) (2011).
[146] J.L. Aragones, L.G. MacDowell, J.I. Siepmann, and C. Vega, 'Phase diagram of water under an applied electric field,' Phys. Rev. Lett.
107, art. no. 155702 (2011).
[145] E. E. Mallon, I.J. Babnineau, J. Kranz, Y. Guefrachi, J.I. Siepmann, A. Bhan, and M. Tsapatsis, 'Correlations for adsorption of oxygenates onto zeolites from
aqueous solution,' J. Phys. Chem. B
115, 11431-11438 (2011).
[144] P.R. Bai and J.I. Siepmann, 'Gibbs ensemble Monte Carlo simulations for the liquid-liquid
phase equilibria of dipropylene glycol dimethyl ether and water:
A preliminary report,' Fluid Phase Equil.
310, 11-18 (2011).
[143] M. Dinpajooh, S.J. Keasler, D.G. Truhlar, and J.I. Siepmann, 'Assessing group-based cutoffs and the Ewald method for
electrostatic interactions in clusters and saturated,
superheated, and supersaturated vapor phases of dipolar molecules,' Theor. Chem. Acc.
130, 83-93 (2011).
[142] J.L. Rafferty, L. Sun, J.I. Siepmann, and M.R. Schure, 'Mobile phase effects in reversed-phase liquid chromatography: A
comparison of acetonitrile/water and methanol/water solvents as
studied by molecular simulation,' J. Chromatogr. A
1218, 2203-2213 (2011).
[141] K.A. Maerzke and J.I. Siepmann, 'Transferable potentials for phase equilibria - Coarse-grain
description for linear alkanes,' J. Phys. Chem. B
115, 3452-3465 (2011).
Reviews and Conference Proceedings [R23] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales\ in "Topics in Current Chemistry - Multiscale Molecular Methods in Applied Chemistry," eds. B. Kirchner and J. Vrabec, Springer, 2011 top of page
2010 Research Articles
[140] B.S. Mallik and J.I. Siepmann, 'Thermodynamic, structural and transport properties of tetramethyl
ammonium fluoride: First principles molecular dynamics
simulations of an unusual ionic liquid,' J. Phys. Chem. B
114, 12577-12584 (2010).
[139] M.J. McGrath, J.N. Ghogomu, J.I. Siepmann, B. Chen, and I. Napari, 'Vapor-liquid nucleation of argon: Exploration of various
intermolecular potentials,' J. Chem. Phys.
133, art. no. 084106 (11 pages) (2010).
[138] M.J. McGrath, J.N. Ghogomu, C.J. Mundy, I-F.W. Kuo, and J.I. Siepmann, 'First principles Monte Carlo simulations of aggregation in the
vapor phase of hydrogen fluoride,' Phys. Chem. Chem. Phys.
12, 7678-7687 (2010).
[137] L. Zhang and J.I. Siepmann, 'Development of the TraPPE force field for ammonia,' Collect. Czech. Chem. Commun.
75, 577-591 (2010).
[136] R.B. Nellas, S.J. Keasler, J.I. Siepmann, and B. Chen, 'Exploring the discrepancies between experiment, theory, and
simulation for the homogeneous gas-to-liquid nucleation of 1-pentanol,' J. Chem. Phys.
132, art. no. 164517/9 pages (2010).
[135] K.A. Maerzke and J.I. Siepmann, 'Effects of an applied electric field on the vapor-liquid
equilibria of water, methanol, and dimethyl ether,' J. Phys. Chem. B
114, 4261-4270 (2010).
[134] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Investigation of the driving forces for retention in
reversed-phase liquid chromatography: Monte Carlo simulations of
solute partitioning between n-hexadecane and various
aqueous-organic mixtures,' Fluid Phase Equil.
290, 25-35 (2010).
[133] J.L. Lewin, K.A. Maerzke, N.E. Schultz, R.B. Ross, and J.I. Siepmann, 'Prediction of Hildebrand solubility parameters of acrylate and
methacrylate monomers and their mixtures by molecular simulation,' J. Appl. Polym. Sci.
116, 1-9 (2010).
Reviews and Conference Proceedings [R22] J.L. Lewin, N. Rai, K.A. Maerzke, D. Bhatt, J.I. Siepmann, A. Maiti, and L.E. Fried, 'Predicting the Solvation Free Energy of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) in Organic Solvents,' in "Thermophysical Properties of Energetic Materials - Predictions and Experimental Measurements," pp. 63-76, eds. V.M.Boddu and P. Redner, CRC Press, 2010. [R21] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Understanding the retention mechanism in reversed-phase liquid chromatography: Insights from molecular simulation,' Adv. Chromatogr. 48, 1-55 (2010). top of page
2009 Research Articles
[132] J. Gao, R. Ding, Y. Liu, B. Chen, X. Cui, and J.I. Siepmann, 'Web-based visualization and analysis of atmospheric nucleation
processes,' International Journal of u- and e- Service, Science and Technology
2, art. 3 (2009).
[131] K.A. Maerzke and J.I. Siepmann, 'Monte Carlo simulations of binary mixtures of nitrotoluene
isomers with n-decane,' J. Phys. Chem. B
113, 13752-13760 (2009).
[130] J. Schmidt, J. VandeVondele, I-F.W. Kuo, D. Sebastiani, J.I. Siepmann, J. Hutter, and C.J. Mundy, 'Isobaric-Isothermal Molecular Dynamics Simulations Utilizing
Density Functional Theory:
An Assessment of the Structure and Density of Water at
Near-Ambient Conditions,' J. Phys. Chem. B
113, 11959-11964 (2009).
[129] K.A. Maerzke, M.J. McGrath, I-F.W. Kuo, G. Tabacchi, J.I. Siepmann, and C.J. Mundy, 'Vapor-liquid phase equilibria of water modelled by a Kim-Gordon
potential,' Chem. Phys. Lett.
479, 60-64 (2009).
[128] S.M. Kathmann, G.K. Schenter, B.C. Garrett, B. Chen, and J.I. Siepmann, 'The thermodynamics and kinetics of nanoclusters controlling
gas-to-particle nucleation,' J. Phys. Chem. C
113, 10354-10370 (2009).
[127] K.A. Maerzke, N.E. Schultz, R.B. Ross, and J.I. Siepmann, 'TraPPE-UA force field for acrylates and Monte Carlo simulations
for their mixtures with alkanes and alcohols,' J. Phys. Chem. B
113, 6415-6425 (2009).
[126] X.S. Zhao, J.I. Siepmann, W. Xu, Y.-H. Kiang, A.R. Sheth, and S. Karaborni, 'Exploring the formation of multiple layer hydrates for a complex
pharmaceutical compound,' J. Phys. Chem. B
113, 5929-5937 (2009).
[125] K.A. Maerzke, G. Murdachaew, C.J. Mundy, G.K. Schenter, and J.I. Siepmann, 'Self-consistent polarization density functional theory:
Application to Argon,' J. Phys. Chem. A
113, 2075-2085 (2009).
[124] K.E. Anderson, S.L. Mielke, J.I. Siepmann, and D.G. Truhlar, 'Bond angle distribution of carbon dioxide in the gas,
supercritical, and solid phases,' J. Phys. Chem. A
113, 2053-2059 (2009).
[123] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'The effects of chain length, embedded polar groups, pressure, and
pore shape on structure and retention in reversed-phase liquid
chromatography: Molecular-level insights from Monte Carlo simulations,' J. Chromatogr. A
1216, 2320-2331 (2009).
Reviews and Conference Proceedings [R20] R. Ding, J. Gao, B. Chen, J.I. Siepmann, and Y. Liu, 'Web-based visualization of atmospheric nucleation processes using Java3D,' 9th IEEE/ACM International Symposium on Cluster Computing and the Grid , 597-602 (2009). [DOI] top of page
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