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Ilja Siepmann

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TOP 3
Rebecca K Lindsey; Jake L Rafferty; Becky L Eggimann; J Ilja Siepmann; Mark R Schure
Molecular simulation studies of reversed-phase liquid chromatography.
Neeraj Rai; J Ilja Siepmann
Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds.
Steven L Mielke; J Ilja Siepmann; Mohammadhasan Dinpajooh; Donald G Truhlar
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.

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All Publications

2013: Rebecca K Lindsey; Jake L Rafferty; Becky L Eggimann; J Ilja Siepmann; Mark R Schure
Molecular simulation studies of reversed-phase liquid chromatography.
Journal of chromatography. A 2013;1287():60-82.
2013: Neeraj Rai; J Ilja Siepmann
Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds.
The journal of physical chemistry. B 2013;117(1):273-88.
2013: Steven L Mielke; J Ilja Siepmann; Mohammadhasan Dinpajooh; Donald G Truhlar
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 2013;138(1):014110.
2012: Modi Chen; Fred L Eisele; Marc L Fischer; David R Hanson; Coty Jen; Jingkun Jiang; Chongai Kuang; J Ilja Siepmann; Mari Titcombe; Jun Zhao; Peter H McMurry
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 2012;109(46):18713-8.
2012: Peng Bai; Michael Tsapatsis; J Ilja Siepmann
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 2012;28(44):15566-76.
2012: Samuel J Keasler; Sophia M Charan; Ioannis G Economou; Collin D Wick; J Ilja Siepmann
Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers.
The journal of physical chemistry. B 2012;116(36):11234-46.
2012: Hannah R Leverentz; Katie A Maerzke; J Ilja Siepmann; Samuel J Keasler; Donald G Truhlar
Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer.
Physical chemistry chemical physics : PCCP 2012;14(21):7669-78.
2012: Bhabani S Mallik; Laurence E Fried; I-Feng W Kuo; J Ilja Siepmann
Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study.
Physical chemistry chemical physics : PCCP 2012;14(14):4884-90.
2012: Jake L Rafferty; J Ilja Siepmann; Mark R Schure
A molecular simulation study of the effects of stationary phase and solute chain length in reversed-phase liquid chromatography.
Journal of chromatography. A 2012;1223():24-34.
2012: Jake L Rafferty; J Ilja Siepmann; Mark R Schure
Molecular simulations of retention in chromatographic systems: use of biased Monte Carlo techniques to access multiple time and length scales.
Topics in current chemistry 2012;307():181-200.
2011: Jake L Rafferty; J Ilja Siepmann; Mark R Schure
Retention mechanism for polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with monomeric stationary phases.
Journal of chromatography. A 2011;1218(51):9183-93.
2011: Matthew J McGrath; I-Feng William Kuo; J Ilja Siepmann
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 : PCCP 2011;13(44):19943-50.
2011: Matthew J McGrath; Christopher J Mundy; Julius N Ghogomu; I-F Will Kuo; J Ilja Siepmann
Vapor-liquid coexistence curves for methanol and methane using dispersion-corrected density functional theory.
The journal of physical chemistry. B 2011;115(40):11688-92.
2011: Elizabeth E Mallon; J Ilja Siepmann; Ian J Babineau; Aditya Bhan; Yasmine Guefrachi; Joshua I Kranz; Michael Tsapatsis
Correlations for adsorption of oxygenates onto zeolites from aqueous solutions.
The journal of physical chemistry. B 2011;115(39):11431-8.
2011: Marcel D Baer; I-F Will Kuo; Matthew J McGrath; Christopher J Mundy; J Ilja Siepmann; Douglas J Tobias
Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.
The Journal of chemical physics 2011;135(12):124712.
2011: Jake L Rafferty; J Ilja Siepmann; Mark R Schure
Mobile phase effects in reversed-phase liquid chromatography: a comparison of acetonitrile/water and methanol/water solvents as studied by molecular simulation.
Journal of chromatography. A 2011;1218(16):2203-13.
2011: Katie A Maerzke; J Ilja Siepmann
Transferable potentials for phase equilibria-coarse-grain description for linear alkanes.
The journal of physical chemistry. B 2011;115(13):3452-65.
2010: Bhabani S Mallik; J Ilja Siepmann
Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid.
The journal of physical chemistry. B 2010;114(39):12577-84.
2010: Matthew J McGrath; Julius N Ghogomu; Narcisse T Tsona; J Ilja Siepmann; Bin Chen; Ismo Napari; Hanna Vehkamäki
Vapor-liquid nucleation of argon: exploration of various intermolecular potentials.
The Journal of chemical physics 2010;133(8):084106.
2010: Matthew J McGrath; Julius N Ghogomu; Christopher J Mundy; I-F Will Kuo; J Ilja Siepmann
First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride.
Physical chemistry chemical physics : PCCP 2010;12(27):7678-87.
2010: Ricky B Nellas; Samuel J Keasler; J Ilja Siepmann; Bin Chen
Exploring the discrepancies between experiment, theory, and simulation for the homogeneous gas-to-liquid nucleation of 1-pentanol.
The Journal of chemical physics 2010;132(16):164517.
2010: Katie A Maerzke; J Ilja Siepmann
Effects of an applied electric field on the vapor-liquid equilibria of water, methanol, and dimethyl ether.
The journal of physical chemistry. B 2010;114(12):4261-70.
2010: Jake L Rafferty; J Ilja Siepmann; Mark R Schure
Understanding the retention mechanism in reversed-phase liquid chromatography: insights from molecular simulation.
Advances in chromatography 2010;48():1-55.
2009: Katie A Maerzke; J Ilja Siepmann
Monte Carlo simulations of binary mixtures of nitrotoluene isomers with n-decane.
The journal of physical chemistry. B 2009;113(42):13752-60.
2009: Jochen Schmidt; Joost VandeVondele; I-F William Kuo; Daniel Sebastiani; J Ilja Siepmann; Jürg Hutter; Christopher J Mundy
Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions.
The journal of physical chemistry. B 2009;113(35):11959-64.
2009: Katie A Maerzke; Nathan E Schultz; Richard B Ross; J Ilja Siepmann
TraPPE-UA force field for acrylates and Monte Carlo simulations for their mixtures with alkanes and alcohols.
The journal of physical chemistry. B 2009;113(18):6415-25.
2009: Xin S Zhao; J Ilja Siepmann; Wei Xu; Y-H Kiang; Agam R Sheth; Sami Karaborni
Exploring the formation of multiple layer hydrates for a complex pharmaceutical compound.
The journal of physical chemistry. B 2009;113(17):5929-37.
2009: Jake L Rafferty; J Ilja Siepmann; Mark 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.
Journal of chromatography. A 2009;1216(12):2320-31.
2009: Katie A Maerzke; Garold Murdachaew; Christopher J Mundy; Gregory K Schenter; J Ilja Siepmann
Self-consistent polarization density functional theory: application to argon.
The journal of physical chemistry. A 2009;113(10):2075-85.
2009: Kelly E Anderson; Steven L Mielke; J Ilja Siepmann; Donald G Truhlar
Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases.
The journal of physical chemistry. A 2009;113(10):2053-9.
2008: Neeraj Rai; Divesh Bhatt; J Ilja Siepmann; Laurence E Fried
Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria.
The Journal of chemical physics 2008;129(19):194510.
2008: Kelly E Anderson; J Ilja Siepmann; Peter H McMurry; Joost VandeVondele
Importance of the number of acid molecules and the strength of the base for double-ion formation in (H2SO4)m x base x (H2O)6 clusters.
Journal of the American Chemical Society 2008;130(43):14144-7.
2008: Kelly E Anderson; Lorna C Grauvilardell; Marc M Hirschmann; J Ilja Siepmann
Structure and speciation in hydrous silica melts. 2. Pressure effects.
The journal of physical chemistry. B 2008;112(41):13015-21.
2008: Kelly E Anderson; Marc M Hirschmann; J Ilja Siepmann
Structure and speciation in hydrous silica melts. 1. Temperature and composition effects.
The journal of physical chemistry. B 2008;112(41):13005-14.
2008: Jake L Rafferty; J Ilja Siepmann; Mark R Schure
Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation I. Effects on chain conformation and interfacial properties.
Journal of chromatography. A 2008;1204(1):11-9.
2008: Jake L Rafferty; J Ilja Siepmann; Mark R Schure
Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation II. Effects on solute retention.
Journal of chromatography. A 2008;1204(1):20-7.
2008: Kelly E Anderson; J Ilja Siepmann
Solubility in supercritical carbon dioxide: importance of the Poynting correction and entrainer effects.
The journal of physical chemistry. B 2008;112(36):11374-80.
2008: Jake L Rafferty; J Ilja Siepmann; Mark R Schure
Molecular-level comparison of alkylsilane and polar-embedded reversed-phase liquid chromatography systems.
Analytical chemistry 2008;80(16):6214-21.
2008: Nathan P Wells; Matthew J McGrath; J Ilja Siepmann; David F Underwood; David A Blank
Excited state hydrogen bond dynamics: coumarin 102 in acetonitrile-water binary mixtures.
The journal of physical chemistry. A 2008;112(12):2511-4.
2007: Neeraj Rai; J Ilja Siepmann
Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds.
The journal of physical chemistry. B 2007;111(36):10790-9.
2007: Jake L Rafferty; Ling Zhang; J Ilja Siepmann; Mark R Schure
Retention mechanism in reversed-phase liquid chromatography: a molecular perspective.
Analytical chemistry 2007;79(17):6551-8.
2007: Ricky B Nellas; Bin Chen; J Ilja Siepmann
Dumbbells and onions in ternary nucleation.
Physical chemistry chemical physics : PCCP 2007;9(22):2779-81.
2006: Divesh Bhatt; Nathan E Schultz; Ahren W Jasper; J Ilja Siepmann; Donald G Truhlar
Phase behavior of elemental aluminum using monte carlo simulations.
The journal of physical chemistry. B 2006;110(51):26135-42.
2006: Ling Zhang; Jake L Rafferty; J Ilja Siepmann; Bin Chen; Mark R Schure
Chain conformation and solvent partitioning in reversed-phase liquid chromatography: Monte Carlo simulations for various water/methanol concentrations.
Journal of chromatography. A 2006;1126(1-2):219-31.
2006: Li Sun; J Ilja Siepmann; Wendy L Klotz; Mark R Schure
Retention in gas-liquid chromatography with a polyethylene oxide stationary phase: molecular simulation and experiment.
Journal of chromatography. A 2006;1126(1-2):373-80.
2006: Li Sun; J Ilja Siepmann; Mark R Schure
Conformation and solvation structure for an isolated n-octadecane chain in water, methanol, and their mixtures.
The journal of physical chemistry. B 2006;110(21):10519-25.
2006: R C Major; JE Houston; Matthew J McGrath; J Ilja Siepmann; Xiao-Yang Zhu
Viscous water meniscus under nanoconfinement.
Physical review letters 2006;96(17):177803.
2006: Divesh Bhatt; Ahren W Jasper; Nathan E Schultz; J Ilja Siepmann; Donald G Truhlar
Critical properties of aluminum.
Journal of the American Chemical Society 2006;128(13):4224-5.
2006: I-Feng W Kuo; Christopher J Mundy; Becky L Eggimann; Matthew J McGrath; J Ilja Siepmann; Bin Chen; John Vieceli; Douglas J Tobias
Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study.
The journal of physical chemistry. B 2006;110(8):3738-46.
2006: Bin Chen; J Ilja Siepmann
Microscopic structure and solvation in dry and wet octanol.
The journal of physical chemistry. B 2006;110(8):3555-63.
2006: Matthew J McGrath; J Ilja Siepmann; I-Feng W Kuo; Christopher J Mundy; Joost VandeVondele; Jürg Hutter; Fawzi Mohamed; Matthias Krack
Simulating fluid-phase equilibria of water from first principles.
The journal of physical chemistry. A 2006;110(2):640-6.
2005: Nusrat Lubna; Ganesh Kamath; Jeffrey Joseph Potoff ; Neeraj Rai; J Ilja Siepmann
Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene.
The journal of physical chemistry. B 2005;109(50):24100-7.
2005: Shu Wang; John M Stubbs; J Ilja Siepmann; Stanley I Sandler
Effects of conformational distributions on sigma profiles in COSMO theories.
The journal of physical chemistry. A 2005;109(49):11285-94.
2005: John M Stubbs; Dylan D Drake-Wilhelm; J Ilja Siepmann
Partial molar volume and solvation structure of naphthalene in supercritical carbon dioxide: a Monte Carlo simulation study.
The journal of physical chemistry. B 2005;109(42):19885-92.
2005: Collin D Wick; John M Stubbs; Neeraj Rai; J Ilja Siepmann
Transferable potentials for phase equilibria. 7. Primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine.
The journal of physical chemistry. B 2005;109(40):18974-82.
2005: Collin D Wick; J Ilja Siepmann; Doros N Theodorou
Microscopic origins for the favorable solvation of carbonate ether copolymers in CO2.
Journal of the American Chemical Society 2005;127(35):12338-42.
2005: Matthew J McGrath; J Ilja Siepmann; I-Feng W Kuo; Christopher J Mundy; Joost VandeVondele; Jürg Hutter; Fawzi Mohamed; Matthias Krack
Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.
Chemphyschem : a European journal of chemical physics and physical chemistry 2005;6(9):1894-901.
2005: Li Sun; Collin D Wick; J Ilja Siepmann; Mark R Schure
Temperature dependence of hydrogen bonding: an investigation of the retention of primary and secondary alcohols in gas-liquid chromatography.
The journal of physical chemistry. B 2005;109(31):15118-25.
2005: Ling Zhanga; Li Suna; J Ilja Siepmann; Mark R Schure
Molecular simulation study of the bonded-phase structure in reversed-phase liquid chromatography with neat aqueous solvent.
Journal of chromatography. A 2005;1079(1-2):127-35.
2005: John M Stubbs; J Ilja Siepmann
Elucidating the vibrational spectra of hydrogen-bonded aggregates in solution: electronic structure calculations with implicit solvent and first-principles molecular dynamics simulations with explicit solvent for 1-hexanol in n-hexane.
Journal of the American Chemical Society 2005;127(13):4722-9.
2005: Xin S Zhao; Bin Chen; Sami Karaborni; J Ilja Siepmann
Vapor-liquid and vapor-solid phase equilibria for united-atom benzene models near their triple points: the importance of quadrupolar interactions.
The journal of physical chemistry. B 2005;109(11):5368-74.
2005: Ling Zhang; J Ilja Siepmann
Pressure dependence of the vapor-liquid-liquid phase behavior in ternary mixtures consisting of n-alkanes, n-perfluoroalkanes, and carbon dioxide.
The journal of physical chemistry. B 2005;109(7):2911-9.
2005: Bin Chen; J Ilja Siepmann; Michael L Klein
Simulating vapor-liquid nucleation of water: A combined histogram-reweighting and aggregation-volume-bias Monte Carlo investigation for fixed-charge and polarizable models.
The journal of physical chemistry. A 2005;109(6):1137-45.
2004: John M Stubbs; J Ilja Siepmann
Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: a Monte Carlo simulation study.
The Journal of chemical physics 2004;121(3):1525-34.
2004: Collin D Wick; J Ilja Siepmann; Mark R Schure
Simulation studies on the effects of mobile-phase modification on partitioning in liquid chromatography.
Analytical chemistry 2004;76(10):2886-92.
2003: Bin Chen; J Ilja Siepmann; Michael L Klein
Simulating the nucleation of water/ethanol and water/n-nonane mixtures: mutual enhancement and two-pathway mechanism.
Journal of the American Chemical Society 2003;125(10):3113-8.
2002: Bin Chen; J Ilja Siepmann; Michael L Klein
Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions.
Journal of the American Chemical Society 2002;124(41):12232-7.
2002: Collin D Wick; J Ilja Siepmann; Mark R Schure
Molecular simulation of concurrent gas-liquid interfacial adsorption and partitioning in gas-liquid chromatography.
Analytical chemistry 2002;74(14):3518-24.
2002: Collin D Wick; J Ilja Siepmann; Mark R Schures
Influence of analyte overloading on retention in gas-liquid chromatography: a molecular simulation view.
Analytical chemistry 2002;74(1):37-44.
2001: N D Zhuravlev; J Ilja Siepmann; Mark R Schure
Surface coverages of bonded-phase ligands on silica: a computational study.
Analytical chemistry 2001;73(16):4006-11.