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2008
Research Articles
[122] I-F.W. Kuo, C.J. Mundy, M.J. McGrath, and J.I. Siepmann, 'Structure of the methanol liquid-vapor interface: A comprehensive
particle-based simulation study,' J. Phys. Chem. C,
submitted for publication.
[121] K.E. Anderson and J.I. Siepmann, 'Solubility in supercritical carbon dioxide: Importance of the
Poynting correction and entrainer effects,' J. Phys. Chem. B,
submitted for publication.
[120] K.E. Anderson, J.I. Siepmann, P.H. McMurry, and J. VandeVondele, 'Importance of the number of acid molecules and the strength of
the base for double-ion formation in
(H2SO4)m•base•(H2O)6
clusters,' J. Am. Chem. Soc.,
submitted for publication.
[119] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Molecular-level comparison of alkylsilane and polar-embedded
reversed-phase liquid chromatography systems,' Anal. Chem.,
submitted for publication.
[118] K.E. Anderson, L.C. Grauvilardell, M.M. Hirschmann, and J.I. Siepmann, 'Structure and speciation in hydrous silica melts. 2. Pressure effects,' J. Phys. Chem. B,
submitted for publication.
[117] K.E. Anderson, M.M. Hirschmann, and J.I. Siepmann, 'Structure and speciation in hydrous silica melts. 1. Temperature
and composition effects,' J. Phys. Chem. B,
submitted for publication.
[116] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Influence of bonding density in reversed-phase liquid
chromatography via molecular simulation. 2. Effects on solute
retention,' J. Chromatogr. A,
submitted for publication.
[115] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Influence of bonded-phase coverage in reversed-phase liquid
chromatography via molecular simulation. 1. Effects on chain
conformation and interfacial properties,' J. Chromatogr. A,
submitted for publication.
[114] D. Bhatt and J.I. Siepmann, 'Melting points via pseudo-supercritical path Monte Carlo
simulations: Carbon dioxide and benzene,' J. Chem. Phys.,
submitted for publication.
[113] B.L. Eggimann, G. Veglia, and J.I. Siepmann, 'An assessment of experimental NMR constraints as an aid to protein structure prediction,' J. Phys. Chem. B,
submitted for publication.
[112] N.P. Wells, M.J. McGrath, J.I. Siepmann, D.F. Underwood, and D.A. Blank, 'Excited state hydrogen bond dynamics: Coumarin 102 in
acetonitrile:water binary mixtures,' J. Phys. Chem. A
112, 2511-2514 (2008).
[111] N. Rai, A.J. Wagner, R.B. Ross, and J.I. Siepmann, 'Application of the TraPPE force field to predicting the
Hildebrand solubility parameters of organic solvents and monomer
units,' J. Chem. Theor. Comp.
4, 136-144 (2008).
[110] B.L. Eggimann and J.I. Siepmann, 'Size-effects on the solvation of anions at the aqueous
liquid-vapor interface,' J. Phys. Chem. C
112, 210-218 (2008).
Reviews and Conference Proceedings [R19] J.L. Rafferty, L. Zhang, N.D. Zhuravlev, K.E. Anderson, B.L. Eggimann, M.J. McGrath, and J.I. Siepmann, 'Large-scale Monte Carlo simulations for aggregation, self-assembly and phase equilibria,' in "Large Scale Molecular Dynamics, Nanoscale and Mesoscale Modeling and Simulation," pp. 189-200, eds. R.B. Ross and S. Mohanty, Wiley Publishing, 2008. [R18] N.E. Schultz, A.W. Jasper, D. Bhatt, J.I. Siepmann, and D.G. Truhlar, 'Al nanoparticles: Accurate potential energy functions and physical properties,' in "Large Scale Molecular Dynamics, Nanoscale and Mesoscale Modeling and Simulation," pp. 169-188, eds. R.B. Ross and S. Mohanty, Wiley Publishing, 2008. top of page
2007 Research Articles
[109] Z.H. Li, D. Bhatt, N.E. Schultz, J.I. Siepmann, and D.G. Truhlar, 'Free energies of formation of metal clusters and nanoparticles
from molecular simulation: Aln with n = 2-60,' J. Phys. Chem. C
111, 16227-16242 (2007).
[108] N. Rai, J.I. Siepmann, N.E. Schultz, and R.B. Ross, 'Pressure dependence of the Hildebrand solubility parameter and
the internal pressure: Monte Carlo simulations for external
pressures up to 300 MPa,' J. Phys. Chem. C
111, 15634-15641 (2007).
[107] M.S. Kelkar, J.L. Rafferty, J.I. Siepmann, and E.J. Maginn, 'Prediction of viscosities and vapor-liquid equilibria for five
polyhydric alcohols by molecular simulation,' Fluid Phase Equil.
260, 218-231 (2007).
[106] N. Rai, J.L. Rafferty, A. Maiti, and J.I. Siepmann, 'Prediction of the bubble point pressure for the binary mixture of
ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble
Monte Carlo simulations using the TraPPE force field,' Fluid Phase Equil.
260, 199-211 (2007).
[105] B.L. Eggimann, J.I. Siepmann, and L.E. Fried, 'Application of the TraPPE force field to predicting isothermal
pressure-volume curves at high pressures and high temperatures,' Intl. J. Thermophys.
28, 796-804 (2007).
[104] N. Rai and J.I. Siepmann, 'Transferable potentials for phase equilibria. 9. Explicit-hydrogen
description of benzene and 5-membered and 6-membered heterocyclic
aromatic compounds,' J. Phys. Chem. B
111, 10790-10799 (2007).
[103] J.L. Rafferty, L. Zhang, J.I. Siepmann, and M.R. Schure, 'Retention mechanism in reversed-phase liquid chromatography: A
molecular perspective,' Anal. Chem.
79, 6551-6558 (2007).
[102] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, and C.J. Mundy, 'Spatial correlation of dipole fluctuations in liquid water,' Mol. Phys.
105, 1411-1417 (2007).
[101] R.B. Nellas, B. Chen, and J.I. Siepmann, 'Dumbbells and onions in ternary nucleation,' Phys. Chem. Chem. Phys.
9, 2779-2781 (2007).
[100] L. Sun, J.I. Siepmann, and M.R. Schure, 'Monte Carlo simulations of an isolated n-octadecane chain solvated in water-acetonitrile mixtures,' J. Chem. Theor. Comp.
3, 350-357 (2007).
Reviews and Conference Proceedings [R17] K.E. Anderson and J.I. Siepmann, 'Molecular Simulation Approaches to Solubility,' in "Developments and Applications in Solubility," pp. 171-187, eds. T.M. Letcher, Royal Society of Chemistry, 2007. top of page
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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