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2006 Research Articles
[99] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, and C.J. Mundy, 'Vapor-liquid equilibria of water from first principles:
Comparison of density functionals and basis sets,' Mol. Phys.
104, 3619-3626 (2006).
[98] D. Bhatt, N.E. Schultz, A.W. Jasper, J.I. Siepmann, and D.G. Truhlar, 'Phase behavior of elemental aluminum using Monte Carlo
simulations,' J. Phys. Chem. B
110, 26135-26142 (2006).
[97] I-F.W. Kuo, C.J. Mundy, M.J. McGrath, and J.I. Siepmann, 'Time-dependent properties of liquid water: A comparison of
Car-Parrinello and Born-Oppenheimer molecular dynamics,' J. Chem. Theor. Comp.
2, 1274-1281 (2006).
[96] L. Sun, J.I. Siepmann, W.L. Klotz, and M.R. Schure, 'Retention in gas-liquid chromatography with a polyethylene oxide
stationary phase: Molecular simulation and experiment,' J. Chromatogr. A
1126, 373-380 (2006).
[95] L. Zhang, J.L. Rafferty, J.I. Siepmann, B. Chen, and M.R. Schure, 'Chain conformation and solvent partitioning in reversed-phase
liquid chromatography: Monte Carlo simulations for various
water/methanol concentrations,' J. Chromatogr. A
1126, 219-231 (2006).
[94] C.D. Wick, J.I. Siepmann, A.R. Sheth, D.J.W. Grant, and S. Karaborni, 'Monte Carlo calculations for the solid-state properties of
warfarin sodium 2-propanol solvate,' Cryst. Growth Des.
6, 1318-1323 (2006).
[93] L. Sun, J.I. Siepmann, and M.R. Schure, 'Conformation and solvation structure for an isolated
n-octadecane chain in water, methanol, and their mixtures,' J. Phys. Chem. B
110, 10519-10525 (2006).
[92] L. Zhang and J.I. Siepmann, 'Direct calculation of Henry's law constants from Gibbs ensemble
Monte Carlo simulations: Nitrogen, oxygen, carbon dioxide, and
methane in ethanol,' Theor. Chem. Acc.
115, 391-397 (2006).
[91] R.C. Major, J.E. Houston, M.J. McGrath, J.I. Siepmann, and X.-Y. Zhu, 'Viscous water meniscus under nano-confinement,' Phys. Rev. Lett.
96, 177803/1-4 (2006).
[90] D. Bhatt, A.W. Jasper, N.E. Schultz, J.I. Siepmann, and D.G. Truhlar, 'Critical properties of aluminum,' J. Am. Chem. Soc.
128, 4224-4225 (2006).
[89] I-F.W. Kuo, C.J. Mundy, B.L. Eggimann, M.J. McGrath, J.I. Siepmann, B. Chen, J. Vieceli, and D.J. Tobias, 'Structure, dynamics, and thermodynamics of the aqueous
liquid-vapor interface: A comprehensive particle-based
simulations study,' J. Phys. Chem. B
110, 3738-3746 (2006).
[88] B. Chen and J.I. Siepmann, 'Microscopic structure and solvation in dry and wet octanol,' J. Phys. Chem. B
110, 3555-3563 (2006).
[87] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, C.J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, 'Simulating fluid phase equilibria of water from first principles,' J. Phys. Chem. A
110, 640-646 (2006).
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2005 Research Articles
[86] N. Lubna, G. Kamath, J.J. Potoff, N. Rai, and J.I. Siepmann, 'Transferable potentials for phase equilibria. 8. United-atom
description for thiols, sulfides, disulfides, and thiophene,' J. Phys. Chem. B
109, 24100-24107 (2005).
[85] S. Wang, J.M. Stubbs, J.I. Siepmann, and S.I. Sandler, 'Effects of conformational distributions on sigma profiles in
COSMO theories,' J. Phys. Chem. A
109, 11285-11294 (2005).
[84] J.M. Stubbs, D.D. Drake-Wilhelm, and J.I. Siepmann, 'Partial molar volume and solvation structure of naphthalene in
supercritical carbon dioxide: A Monte Carlo study,' J. Phys. Chem. B
109, 19885-19892 (2005).
[83] C.D. Wick, J.M. Stubbs, N. Rai, and J.I. Siepmann, 'Transferable potentials for phase equilibria. 7. United-atom
description for nitrogen, amines, amides, nitriles, pyridine and
pyrimidine,' J. Phys. Chem. B
109, 18974-18982 (2005).
[82] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, C.J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, 'Isobaric-isothermal Monte Carlo simulations from first
principles: Applications to liquid water at ambient conditions,' ChemPhysChem
6, 1894-1901 (2005).
[81] C.D. Wick, J.I. Siepmann, and D.N. Theodorou, 'Microscopic origins for the favorable solvation of carbonate
ether copolymers in carbon dioxide,' J. Am. Chem. Soc.
127, 12338-12342 (2005).
[80] L. Sun, C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Temperature dependence of hydrogen bonding: An investigation of
the retention of primary and secondary alcohols in gas-liquid
chromatography,' J. Phys. Chem. B
109, 15118-15125 (2005).
[79] L. Zhang, L. Sun, J.I. Siepmann, and M.R. Schure, 'A molecular simulation study of the bonded-phase structure in
reversed-phase liquid chromatography with neat aqueous solvent,' J. Chromatogr. A
1079, 127-135 (2005).
[78] J.M. Stubbs and J.I. 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,' J. Am. Chem. Soc.
127, 4722-4729 (2005).
[77] X.S. Zhao, B. Chen, S. Karaborni, and J.I. Siepmann, 'Vapor-liquid and vapor-solid phase equilibria for united-atom
benzene models near their triple points: The importance of
quadrupolar interactions,' J. Phys. Chem. B
109, 5368-5374 (2005).
[76] B. Chen, J.I. Siepmann, and M.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,' J. Phys. Chem. A
109, 1137-1145 (2005).
[75] L. Zhang and J.I. Siepmann, 'Pressure dependence of the vapor-liquid-liquid phase behavior of
ternary mixtures consisting of n-alkanes, n-perfluoroalkanes and
carbon dioxide,' J. Phys. Chem. B
109, 2911-2919 (2005).
[74] J.-S. Lee, C.D. Wick, J.M. Stubbs, and J.I. Siepmann, 'Simulating the vapour-liquid equilibria of large cyclic alkanes,' Mol. Phys.
103, 99-104 (2005).
Reviews and Conference Proceedings [R16] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, C.J. Mundy, J. VandeVondele, M. Sprik, J. Hutter, F. Mohamed, M. Krack, and M. Parrinello, 'Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles,' Comput. Phys. Comm. 169, 289-294 (2005). top of page
2004 Research Articles
[73] J.M. Stubbs, J.J. Potoff, and J.I. Siepmann, 'Transferable potentials for phase equilibria. 6. United-atom
description for ethers, glycols, ketones and aldehydes,' J. Phys. Chem. B
108, 17596-17605 (2004).
[72] I-F.W. Kuo, C.J. Mundy, M.J. McGrath, J.I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M.L. Klein, F. Mohamed, M. Krack, and M. Parrinello, 'Liquid water from first principles: Investigation of different
sampling approaches,' J. Phys. Chem. B
108, 12990-12998 (2004).
[71] J.M. Stubbs and J.I. Siepmann, 'Binary phase behavior and aggregation of dilute methanol in
supercritical carbon dioxide: A Monte Carlo simulation study,' J. Chem. Phys.
121, 1525-1534 (2004).
[70] C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Simulation studies on the effects of mobile phase modification in
liquid chromatography,' Anal. Chem.
76, 2886-2892 (2004).
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2003 Research Articles
[69] B. Chen, J.I. Siepmann, S. Karaborni, and M.L. Klein, 'Vapor-liquid and vapor-solid equilibria of fullerenes: The role
of the potential shape on the triple point,' J. Phys. Chem. B
107, 12320-12323 (2003).
[68] C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Temperature dependence of transfer properties: Importance of heat
capacity effects,' J. Phys. Chem. B
107, 10623-10627 (2003).
[67] B. Chen, J.I. Siepmann, and M.L. Klein, 'Simulating the nucleation of water/ethanol and water/n-nonane
mixtures: Mutual enhancement and two-pathway mechanism,' J. Am. Chem. Soc.
125, 3113-3118 (2003).
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2002 Research Articles
[66] B. Chen, J.I. Siepmann, and M.L. Klein, 'Vapor-liquid interfacial properties of mutually saturated
water/1-butanol solutions,' J. Am. Chem. Soc.
124, 12232-12237 (2002).
[65] N.D. Zhuravlev, M.G. Martin, and J.I. Siepmann, 'Vapor-liquid phase equilibria of triacontane isomers: deviations
from the principle of corresponding states,' Fluid Phase Equil.
202, 307-324 (2002).
[64] J.J. Potoff and J.I. Siepmann, 'Vapor-liquid equilibria for linear and branched alkane monolayers
physisorbed on Au(111),' Langmuir
18, 6088-6095 (2002).
[63] C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Molecular simulation of concurrent gas-liquid interfacial
adsorption and partitioning in gas-liquid chromatography,' Anal. Chem.
74, 3518-3524 (2002).
[62] C.D. Wick, J.I. Siepmann, W.L. Klotz, and M.R. Schure, 'Temperature effects on the retention of n-alkanes and arenes in
helium-squalane gas-liquid chromatography: Experiment and
molecular simulation,' J. Chromatogr. A
954, 181-190 (2002).
[61] J.M. Stubbs and J.I. Siepmann, 'Aggregation in dilute solutions of 1-hexanol in n-hexane: A Monte
Carlo simulation study,' J. Phys. Chem. B
106, 3968-3978 (2002).
[60] B. Chen, J.I. Siepmann, K.J. Oh, and M.L. Klein, 'Simulating vapor-liquid nucleation of n-alkanes,' J. Chem. Phys.
116, 4317-4329 (2002).
[59] C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Influence of analyte overloading on retention in gas-liquid
chromatography: A molecular simulation study,' Anal. Chem.
74, 37-44 (2002).
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2001 Research Articles
[58] B. Chen, J.I. Siepmann, K.J. Oh, and M.L. Klein, 'Aggregation-volume-bias Monte Carlo simulations of vapor-liquid
nucleation barriers for Lennard-Jonesium,' J. Chem. Phys.
115, 10903-10913 (2001).
[57] B. Chen and J.I. Siepmann, 'Improving the efficiency of the aggregation-volume-bias Monte
Carlo algorithm,' J. Phys. Chem. B
105, 11275-11282 (2001).
[56] C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Simulation studies of retention in isotropic and oriented liquid
n-octadecane,' J. Phys. Chem. B
105, 10961-10966 (2001).
[55] B. Chen, J.I. Siepmann, and M.L. Klein, 'Direct Gibbs ensemble Monte Carlo simulations for solid-vapor
phase equilibria: Applications to Lennard-Jonesium and carbon dioxide,' J. Phys. Chem. B
105, 9840-9848 (2001).
[54] N.D. Zhuravlev, J.I. Siepmann, and M.R. Schure, 'Surface coverages of bonded-phase ligands on silica: A
computational study,' Anal. Chem.
73, 4006-4011 (2001).
[53] B. Chen, J.J. Potoff, and J.I. Siepmann, 'Monte Carlo calculations for alcohols and their mixtures with
alkanes. Transferable potentials for phase equilibria. 5.
United-atom description of primary, secondary and tertiary alcohols,' J. Phys. Chem. B
105, 3093-3104 (2001).
[52] J.J. Potoff and J.I. Siepmann, 'Vapor-liquid equilibria of mixtures containing alkanes, carbon
dioxide and nitrogen,' AIChE J.
47, 1676-1682 (2001).
[51] A.R. Altenberger, J.I. Siepmann, and J.S. Dahler, 'Functional self similarity, scaling and a renormalization group
calculation of the partition function for a non-ideal chain,' Physica A
289, 107-136 (2001).
Reviews and Conference Proceedings [R15] J.I. Siepmann, 'Challenges in the development of transferable force fields for phase equilibria calculations,' in "Forum 2000: Fluid Properties for New Technologoies, Connecting Virtual Design with Physical Reality," NIST Special Publications 975, pp. 110-112, eds. J.C. Rainwater, D.G. Friend, H.H.J.M. Hanley, A.H. Harvey, C.D. Holcomb, A. Laesecke, J. Magee, and C. Muzny (NIST, Boulder, 2001). [R14] C.D. Wick, M.G. Martin, J.I. Siepmann, and M.R. Schure, 'Simulating retention in gas-liquid chromatography: Benzene, toluene, and xylene solutes,' Intl. J. Thermophys. 22, 111-122 (2001). [R13] J.M. Stubbs, B. Chen, J.J. Potoff, and J.I. Siepmann, 'Monte Carlo calculations for the phase equilibria of alkanes, alcohols, water, and their mixtures,' Fluid Phase Equil. 183/184, 301-309 (2001). top of page
2000 Research Articles
[50] J.J. Potoff and J.I. Siepmann, 'Effect of branching on the fluid phase behavior of alkane monolayers,' Phys. Rev. Lett.
85, 3460-3463 (2000).
[49] B. Chen and J.I. Siepmann, 'A novel Monte Carlo algorithm for simulating strongly associating
fluids: Applications to water, hydrogen fluoride, and acetic acid,' J. Phys. Chem. B
104, 8725-8734 (2000).
[48] C.D. Wick and J.I. Siepmann, 'Self-adapting fixed-endpoint configurational-bias Monte Carlo
method for the regrowth of interior segments of chain molecules
with strong intramolecular interactions,' Macromolecules
33, 7207-7218 (2000).
[47] C.D. Wick, M.G. Martin, and J.I. Siepmann, 'Transferable potentials for phase equilibria. 4. United-atom
description of linear and branched alkenes and of alkylbenzenes,' J. Phys. Chem. B
104, 8008-8016 (2000).
[46] B. Chen and J.I. Siepmann, 'Partitioning of alkane and alcohol solutes between water and (dry
or wet) 1-octanol,' J. Am. Chem. Soc.
122, 6464-6467 (2000).
[45] M.G. Martin, B. Chen, and J.I. Siepmann, 'Molecular structure and phase diagram of the binary mixture of
n-heptane and supercritical ethane: A Gibbs-ensemble Monte Carlo
study,' J. Phys. Chem. B
104, 2415-2423 (2000).
[44] B. Chen, J. Xing, and J.I. Siepmann, 'Development of polarizable water force fields for phase
equilibrium calculations,' J. Phys. Chem. B
104, 2391-2401 (2000).
[43] B. Chen, J.J. Potoff, and J.I. Siepmann, 'Adiabatic nuclear and electronic sampling Monte Carlo simulations
in the Gibbs ensemble: Application to polarizable force fields
for water,' J. Phys. Chem. B
104, 2378-2390 (2000).
Reviews and Conference Proceedings [R12] M.G. Martin, J.I. Siepmann, and M.R. Schure, 'Exploring multicomponent phase equilibria by Monte Carlo simulations: Towards a description of gas-liquid chromatography,' in "Unified Chromatography," ACS Symposium Series, Vol. 748, pp. 82-95, eds. J.F. Parcher and T.L. Chester (ACS Books, Washington, 2000). top of page
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