J. Ilja Siepmann
Chemistry
Bai, Peng, Pritha Ghosh, Jeffrey C. Sung, Daniela Kohen, J. Ilja Siepmann, and Randall
Q. Snurr. 2014. A computational study of the adsorption of n-perfluorohexane in
zeolite BCR-704. Fluid Phase Equilibria 366 (MAR 25): 146-51.
Bai, Peng, David H. Olson, Michael Tsapatsis, and J. Ilja Siepmann. 2014. Understanding
the unusual adsorption behavior in hierarchical zeolite nanosheets. Chemphyschem 15
(11) (AUG 04): 2225-9.
Eggimann, Becky L., Amara J. Sunnarborg, Hudson D. Stern, Andrew P. Bliss, and J. Ilja
Siepmann. 2014. An online parameter and property database for the TraPPE force
field. Molecular Simulation 40 (1-3) (JAN 01): 101-5.
Fetisov, Evgenii O., and J. Ilja Siepmann. 2014. Prediction of vapor-liquid coexistence
properties and critical points of polychlorinated biphenyls from Monte Carlo
simulations with the TraPPE-EH force field. Journal of Chemical and Engineering
Data 59 (10) (OCT 09): 3301-6.
Friedrich, Joachim, Haoyu Yu, Hannah R. Leverentz, Peng Bai, J. Ilja Siepmann, and
Donald G. Truhlar. 2014. Water 26-mers drawn from bulk simulations: Benchmark
binding energies for unprecedentedly large water clusters and assessment of the
electrostatically embedded three-body and pairwise additive approximations. Journal
of Physical Chemistry Letters 5 (4) (FEB 20): 666-70.
Keasler, Samuel J., Peng Bai, Michael Tsapatsis, and J. Ilja Siepmann. 2014.
Concentration effects on the selective extraction of ethanol from aqueous solution
using silicalite-1 and decanol isomers. Fluid Phase Equilibria 362 (JAN 25): 118-24.
Wang, Chun-Hung, Peng Bai, J. Ilja Siepmann, and Aurora E. Clark. 2014.
Deconstructing hydrogen-bond networks in confined nanoporous materials:
Implications for alcohol-water separation. Journal of Physical Chemistry C 118 (34)
(JAN 01): 19723-32.
Wenzel, Sara, Hannah Nemec, Kelly E. Anderson, and J. Ilja Siepmann. 2014. Monte
Carlo simulations of thin hydrocarbon films: Composition heterogeneity and structure
at the solid-liquid and liquid-vapor interfaces. Langmuir 30 (11) (MAR 25): 3086-94.
Bai, Peng, and J. Ilja Siepmann. 2013. Selective adsorption from dilute solutions: Gibbs
ensemble Monte Carlo simulations. Fluid Phase Equilibria 351 (AUG 05): 1-6.
Bai, Peng, J. Ilja Siepmann, and Michael W. Deem. 2013. Adsorption of glucose into
zeolite beta from aqueous solution. AIChE Journal 59 (9) (SEP 01): 3523-9.
Bai, Peng, Michael Tsapatsis, and J. Ilja Siepmann. 2013. TraPPE-zeo: Transferable
potentials for phase equilibria force field for all-silica zeolites. Journal of Physical
Chemistry C 117 (46) (NOV 21): 24375-87.
Chen, Modi, Mari Titcombe, Jingkun Jiang, Coty Jen, Chongai Kuang, Marc L. Fischer,
Fred L. Eisele, et al. [J. Ilja Siepmann] 2013. Acid-base chemical reaction model for
J. Ilja Siepmann
Chemistry
nucleation rates in the polluted atmospheric boundary layer. AIP Conference
Proceedings. 2013;1527:647-650. 10.1063/1.4803354.
Cortes Morales, A. D., I. G. Economou, C. J. Peters, and J. Ilja Siepmann. 2013. Erratum
to influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo
simulations (molecular simulation, 10.1080/08927022.2013.828209). Molecular
Simulation (JAN 01).
Cortes Morales, Angel D., Ioannis G. Economou, Cornelis J. Peters, and J. Ilja Siepmann.
2013. Influence of simulation protocols on the efficiency of Gibbs ensemble Monte
Carlo simulations. Molecular Simulation 39 (14-15) (DEC 01): 1135-42.
Eggimann, Becky L., Vitaly V. Vostrikov, Gianluigi Veglia, and J. Ilja Siepmann. 2013.
Modeling helical proteins using residual dipolar couplings, sparse long-range distance
constraints and a simple residue-based force field. Theoretical Chemistry Accounts
132 (10) (JAN 01): 1-16.
Keasler, Samuel J., John L. Lewin, J. Ilja Siepmann, Nicole M. Gryska, Richard B. Ross,
Nathan E. Schultz, and Masayuki Nakamura. 2013. Molecular insights for the
optimization of solvent-based selective extraction of ethanol from fermentation
broths. AIChE Journal 59 (8) (AUG 01): 3065-70.
Leverentz, Hannah R., J. Ilja Siepmann, Donald G. Truhlar, Ville Loukonen, and Hanna
Vehkamaki. 2013. Energetics of atmospherically implicated clusters made of sulfuric
acid, ammonia, and dimethyl amine. Journal of Physical Chemistry A 117 (18) (MAY
09): 3819-25.
Lindsey, Rebecca K., Jake L. Rafferty, Becky L. Eggimann, J. Ilja Siepmann, and Mark
R. Schure. 2013. Molecular simulation studies of reversed-phase liquid
chromatography. Journal of Chromatography. A 1287, (APR 26),
10.1016/j.chroma.2013.02.040.
McGrath, Matthew J., I-F Will Kuo, Brice F. Ngouana W., Julius N. Ghogomu,
Christopher J. Mundy, Aleksandr V. Marenich, Christopher J. Cramer, Donald G.
Truhlar, and J. Ilja Siepmann. 2013. Calculation of the Gibbs free energy of solvation
and dissociation of HCl in water via Monte Carlo simulations and continuum
solvation models. Physical Chemistry Chemical Physics: PCCP 15 (32) (AUG 28):
13578-85.
Mielke, Steven L., Mohammadhasan Dinpajooh, J. Ilja Siepmann, and Donald G.
Truhlar. 2013. Efficient methods for including quantum effects in Monte Carlo
calculations of large systems: Extension of the displaced points path integral method
and other effective potential methods to calculate properties and distributions. The
Journal of Chemical Physics 138 (1) (JAN 07).
Rai, Neeraj, and J. Ilja Siepmann. 2013. Transferable potentials for phase equilibria. 10.
explicit-hydrogen description of substituted benzenes and polycyclic aromatic
compounds. The Journal of Physical Chemistry. B 117, (1) (JAN 10),
J. Ilja Siepmann
Chemistry
10.1021/jp307328x.
Schure, Mark R., Jake L. Rafferty, Ling Zhang, and J. Ilja Siepmann. 2013. How
reversed-phase liquid chromatography works. LCGC North America 31 (8) (JAN 01):
630-7.
Bai, Peng, Michael Tsapatsis, and J. Ilja Siepmann. 2012. Multicomponent adsorption of
alcohols onto silicalite-1 from aqueous solution: Assessment of ideal adsorbed
solution theory.
Bai, Peng, Michael Tsapatsis, and J. Ilja Siepmann. 2012. Multicomponent adsorption of
alcohols onto silicalite-1 from aqueous solution: Isotherms, structural analysis, and
assessment of ideal adsorbed solution theory. Langmuir: The ACS Journal of Surfaces
and Colloids 28, (44) (NOV 06), 10.1021/la303247c.
Chen, Modi, Mari Titcombe, Jingkun Jiang, Coty Jen, Chongai Kuang, Marc L. Fischer,
Fred L. Eisele, et al. [J. Ilja Siepmann] 2012. Acid-base chemical reaction model for
nucleation rates in the polluted atmospheric boundary layer. Proceedings of the
National Academy of Sciences of the United States of America 109, (46) (NOV 13),
10.1073/pnas.1210285109.
Cortes-Morales, Angel D., Nikolaos I. Diamantonis, Ioannis G. Economou, Cor J. Peters,
and J. Ilja Siepmann. 2012. Exploring retrograde vaporization and derivative
properties of near-critical fluids using Monte Carlo simulations and equations of state.
Keasler, Samuel J., Sophia M. Charan, Collin D. Wick, Ioannis G. Economou, and J. Ilja
Siepmann. 2012. Transferable potentials for phase equilibria-united atom description
of five- and six-membered cyclic alkanes and ethers. The Journal of Physical
Chemistry. B 116, (36) (SEP 13), 10.1021/jp302975c.
Leverentz, Hannah R., Katie A. Maerzke, Samuel J. Keasler, J. Ilja Siepmann, and
Donald G. Truhlar. 2012. Electrostatically embedded many-body method for dipole
moments, partial atomic charges, and charge transfer. Physical Chemistry Chemical
Physics: PCCP 14, (21) (JUN 07), 10.1039/c2cp24113g.
Mallik, Bhabani S., I-F William Kuo, Laurence E. Fried, and J. Ilja Siepmann. 2012.
Understanding the solubility of triamino-trinitrobenzene in hydrous
tetramethylammonium fluoride: A first principles molecular dynamics simulation
study. Physical Chemistry Chemical Physics: PCCP 14, (14) (APR 14),
10.1039/c2cp22325b.
Rafferty, Jake L., J. Ilja Siepmann, and Mark R. Schure. 2012. A molecular simulation
study of the effects of stationary phase and solute chain length in reversed-phase
liquid chromatography. Journal of Chromatography. A 1223, (FEB 03),
10.1016/j.chroma.2011.11.039.
Rafferty, Jake L., J. Ilja Siepmann, and Mark R. Schure. 2012. Molecular simulations of
retention in chromatographic systems: Use of biased Monte Carlo techniques to
J. Ilja Siepmann
Chemistry
access multiple time and length scales. Topics in Current Chemistry 307 (JAN 01):
181-200.
Aragones, J. L., L. G. MacDowell, J. I. Siepmann, and C. Vega. 2011. Phase diagram of
water under an applied electric field. Physical Review Letters 107 (15) (OCT 3):
155702.
Baer, Marcel D., Christopher J. Mundy, Matthew J. McGrath, I. -F Will Kuo, J. Ilja
Siepmann, and Douglas J. Tobias. 2011. Re-examining the properties of the aqueous
vapor-liquid interface using dispersion corrected density functional theory. Journal of
Chemical Physics 135 (12) (SEP 28): 124712.
Bai, Peng, and J. Ilja Siepmann. 2011. Gibbs ensemble Monte Carlo simulations for the
liquid-liquid phase equilibria of dipropylene glycol dimethyl ether and water: A
preliminary report. Fluid Phase Equilibria 310 (1-2) (NOV 25): 11-8.
Dinpajooh, Mohammadhasan, Samuel J. Keasler, Donald G. Truhlar, and J. Ilja
Siepmann. 2011. Assessing group-based cutoffs and the Ewald method for
electrostatic interactions in clusters and in saturated, superheated, and supersaturated
vapor phases of dipolar molecules. Theoretical Chemistry Accounts 130 (1) (SEP):
83-93.
Maerzke, Katie A., and J. Ilja Siepmann. 2011. Transferable potentials for phase
equilibria-coarse-grain description for linear alkanes. Journal of Physical Chemistry
B 115 (13) (APR 7): 3452-65.
Mallon, Elizabeth E., Ian J. Babineau, Joshua I. Kranz, Yasmine Guefrachi, J. Ilja
Siepmann, Aditya Bhan, and Michael Tsapatsis. 2011. Correlations for adsorption of
oxygenates onto zeolites from aqueous solutions. Journal of Physical Chemistry B
115 (39) (OCT 6): 11431-8.
McGrath, Matthew J., I-F Will Kuo, Julius N. Ghogomu, Christopher J. Mundy, and J.
Ilja Siepmann. 2011. Vapor-liquid coexistence curves for methanol and methane
using dispersion-corrected density functional theory. Journal of Physical Chemistry B
115 (40) (OCT 13): 11688-92.
McGrath, Matthew J., I.-Feng William Kuo, and J. Ilja Siepmann. 2011. Liquid structures
of water, methanol, and hydrogen fluoride at ambient conditions from first principles
molecular dynamics simulations with a dispersion corrected density functional.
Physical Chemistry Chemical Physics 13 (44): 19943-50.
Rafferty, Jake L., J. Ilja Siepmann, and Mark R. Schure. 2011. Retention mechanism for
polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with
monomeric stationary phases. Journal of Chromatography A 1218 (51) (DEC 23):
9183-93.
Rafferty, Jake L., J. Ilja Siepmann, and Mark R. Schure. 2011. Mobile phase effects in
reversed-phase liquid chromatography: A comparison of acetonitrile/water and
J. Ilja Siepmann
Chemistry
methanol/water solvents as studied by molecular simulation. Journal of
Chromatography A 1218 (16) (APR 22): 2203-13.
Lewin, John L., Katie A. Maerzke, Nathan E. Schultz, Richard B. Ross, and J. Ilja
Siepmann. 2010. Prediction of Hildebrand solubility parameters of acrylate and
methacrylate monomers and their mixtures by molecular simulation. Journal of
Applied Polymer Science 116 (1) (APR 5): 1-9.
Maerzke, Katie A., and J. Ilja Siepmann. 2010. Effects of an applied electric field on the
vapor-liquid equilibria of water, methanol, and dimethyl ether. Journal of Physical
Chemistry B 114 (12) (APR 1): 4261-70.
Mallik, Bhabani S., and J. Ilja Siepmann. 2010. Thermodynamic, structural and transport
properties of tetramethyl ammonium fluoride: First principles molecular dynamics
simulations of an unusual ionic liquid. Journal of Physical Chemistry B 114 (39)
(OCT 7): 12577-84.
McGrath, Matthew J., Julius N. Ghogomu, Christopher J. Mundy, I-F Will Kuo, and J.
Ilja Siepmann. 2010. First principles Monte Carlo simulations of aggregation in the
vapor phase of hydrogen fluoride. Physical Chemistry Chemical Physics 12 (27):
7678-87.
McGrath, Matthew J., Julius N. Ghogomu, Narcisse T. Tsona, J. Ilja Siepmann, Bin
Chen, Ismo Napari, and Hanna Vehkamaki. 2010. Vapor-liquid nucleation of argon:
Exploration of various intermolecular potentials. Journal of Chemical Physics 133 (8)
(AUG 28): 084106.
Nellas, Ricky B., Samuel J. Keasler, J. Ilja Siepmann, and Bin Chen. 2010. Exploring the
discrepancies between experiment, theory, and simulation for the homogeneous gasto-liquid nucleation of 1-pentanol. Journal of Chemical Physics 132 (16) (APR 28):
164517.
Rafferty, Jake L., Li Sun, J. Ilja Siepmann, and Mark R. Schure. 2010. Investigation of
the driving forces for retention in reversed-phase liquid chromatography: Monte
Carlo simulations of solute partitioning between n-hexadecane and various aqueousorganic mixtures. Fluid Phase Equilibria 290 (1-2) (MAR 25): 25-35.
Rafferty, Jake L., J. Ilja Siepmann, and Mark R. Schure. 2010. Understanding the
retention mechanism in reversed-phase liquid chromatography: Insights from
molecular simulation. Advances in Chromatography, Vol 48 48: 1-55.
Tito, Nicholas B., and John M. Stubbs. 2010. Application of a coarse-grained model for
DNA to homo- and heterogeneous melting equilibria (PI: J. Ilja Siepmann). Chemical
Physics Letters 485 (4-6) (JAN 26): 354-9.
Zhang, Ling, and J. Ilja Siepmann. 2010. Development of the TraPPE force field for
ammonia. Collection of Czechoslovak Chemical Communications 75 (5): 577-91.