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1999 Research Articles
[42] M.G. Martin, J.I. Siepmann, and M.R. Schure, 'Simulating retention in gas-liquid chromatography,' J. Phys. Chem. B
103, 11191-11195 (1999).
[41] B. Chen and J.I. Siepmann, 'Monte Carlo algorithms for simulating systems with adiabatic
separation of electronic and nuclear degrees of freedom,' Theor. Chem. Acc.
103, 87-104 (1999).
[40] A.R. Altenberger, J.I. Siepmann, and J.S. Dahler, 'A renormalization group calculation of the swelling factor of a
non-ideal, randomly-jointed polymer chain,' Physica A
272, 22-47 (1999).
[39] B. Chen and J.I. Siepmann, 'Transferable potentials for phase equilibria. 3.
Explicit-hydrogen description of n-alkanes,' J. Phys. Chem. B
103, 5370-5379 (1999).
[38] M.G. Martin and J.I. Siepmann, 'Novel configurational-bias Monte Carlo method for branched
molecules. Transferable potentials for phase equilibria. 2.
United-atom description of branched alkanes,' J. Phys. Chem. B
103, 4508-4517 (1999).
[37] M.G. Martin, N.D. Zhuravlev, B. Chen, P.W. Carr, and J.I. Siepmann, 'Origins of the solvent chain-length dependence of Gibbs free
energies of transfer,' J. Phys. Chem. B
103, 2977-2980 (1999).
Reviews and Conference Proceedings [R11] J.I. Siepmann, 'Monte Carlo methods for simulating phase equilibria of complex fluids,' Adv. Chem. Phys. 105, 443-460 (1999). [R10] J.I. Siepmann, 'An introduction to the Monte Carlo method for particle simulations,' Adv. Chem. Phys. 105, 1-12 (1999). Books Edited [B1] "Monte Carlo Methods in Chemical Physics," eds. D.M. Ferguson, J.I. Siepmann, and D.G. Truhlar, Adv. Chem. Phys., Vol. 105 (Wiley: New York, 1999). top of page
1998 Research Articles
[36] M.G. Martin and J.I. Siepmann, 'Calculating Gibbs free energies of transfer from Gibbs ensemble
Monte Carlo simulations,' Theor. Chem. Acc.
99, 347-350 (1998).
[35] T.J.H. Vlugt, M.G. Martin, B. Smit, J.I. Siepmann, and R. Krishna, 'Improving the efficiency of the configurational-bias Monte Carlo
algorithm,' Mol. Phys.
94, 727-733 (1998).
[34] B. Chen, M.G. Martin, and J.I. Siepmann, 'Thermodynamic properties of the Williams, OPLS-AA, and MMFF94
all-atom force fields for normal alkanes,' J. Phys. Chem. B
102, 2578-2586 (1998).
[33] M.G. Martin and J.I. Siepmann, 'Transferable potentials for phase equilibria. 1. United-atom
description of n-alkanes,' J. Phys. Chem. B
102, 2569-2577 (1998).
[32] M.G. Martin, B. Chen, and J.I. Siepmann, 'A novel Monte Carlo algorithm for polarizable force fields:
Application to a fluctuating charge model for water,' J. Chem. Phys.
108, 3383-3385 (1998).
[31] S.T. Cui, J.I. Siepmann, H.D. Cochran, and P.T. Cummings, 'Intermolecular potentials and vapor-liquid phase equilibria of
perfluorinated alkanes,' Fluid Phase Equil.
146, 51-61 (1998).
Reviews and Conference Proceedings [R9] J.I. Siepmann and I.R. McDonald, 'Simulations of self-assembled monolayers of thiols on gold,' Thin Films 24, 205-226 (1998). top of page
1997 Research Articles
[30] M.G. Martin and J.I. Siepmann, 'Predicting multicomponent phase equilibria and free energies of
transfer for alkanes by molecular simulation,' J. Am. Chem. Soc.
119, 8921-8924 (1997).
[29] N.D. Zhuravlev and J.I. Siepmann, 'Exploration of the vapor-liquid phase equilibria and critical
points of triacontane isomers,' Fluid Phase Equil.
134, 55-61 (1997).
[28] K.A.M. Thakur, R.T. Kean, E. Hall, J. Kolstad, T. Lindgren, M.A. Doscotch, J.I. Siepmann, and E.J. Munson, 'High-resolution 13C and 1H solution NMR study of poly(lactide),' Macromolecules
30, 2422-2428 (1997).
[27] J.I. Siepmann, M.G. Martin, C.J. Mundy, and M.L. Klein, 'Intermolecular potentials for branched alkanes and the
vapour-liquid phase equilibria of n-heptane, 2-methylhexane, and
3-ethylpentane,' Mol. Phys.
90, 687-693 (1997).
Reviews and Conference Proceedings [R8] J.I. Siepmann, 'Monte Carlo calculations for vapor-liquid phase equilibria in Langmuir monolayers,' Prog. Colloid Polymer Sci. 103, 280-285 (1997). top of page
1996 Research Articles
[26] C.J. Mundy, S. Balasubramanian, K. Bagchi, M.L. Klein, and J.I. Siepmann, 'Equilibrium and non-equilibrium simulation studies of complex
fluids at interfaces,' Faraday Discuss.
104, 17-36 (1996).
[25] C.J. Mundy, M.L. Klein, and J.I. Siepmann, 'Determination of the pressure-viscosity coefficient of decane by
molecular simulation,' J. Phys. Chem.
100, 16779-16781 (1996).
[24] S. Balasubramanian, M.L. Klein, and J.I. Siepmann, 'Simulation studies of ultrathin films of linear and branched
alkanes on a metal substrate,' J. Phys. Chem.
100, 11960-11963 (1996).
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1995 Research Articles
[23] C.J. Mundy, J.I. Siepmann, and M.L. Klein, 'Decane under shear: A molecular dynamics study using reversible
NVT-SLLOD and NPT-SLLOD algorithms,' J. Chem. Phys.
103, 10192-10200 (1995).
[22] S. Balasubramanian, M.L. Klein, and J.I. Siepmann, 'Monte Carlo investigations of hexadecane films on a metal substrate,' J. Chem. Phys.
103, 3184-3195 (1995).
[21] C.J. Mundy, J.I. Siepmann, and M.L. Klein, 'Calculation of the shear viscosity of decane using a reversible
multiple time-step algorithm,' J. Chem. Phys.
102, 3376-3380 (1995).
[20] B. Smit, S. Karaborni, and J.I. Siepmann, 'Computer simulation of vapor-liquid phase equilibria of n-alkanes,' J. Chem. Phys.
102, 2126-2140 (1995); 'Erratum', 109, 352 (1998).
[19] J.I. Siepmann and M. Sprik, 'Influence of surface topology and electrostatic potential on
water/electrode systems,' J. Chem. Phys.
102, 511-524 (1995).
Reviews and Conference Proceedings [R7] J.I. Siepmann, 'Monte Carlo calculations for the mechanical relaxation of a self-assembled monolayer and for the structures of alkane/metal interfaces,' Tribology Lett. 1, 191-199 (1995). [R6] K. Esselink, P.A.J. Hilbers, S. Karaborni, J.I. Siepmann, and B. Smit, 'Simulating complex fluids,' Molecular Sim. 14, 259-274 (1995). top of page
1994 Research Articles
[18] S. Karaborni and J.I. Siepmann, 'The effects of finite size in molecular dynamics simulations of
Langmuir monolayers,' Mol. Phys.
83, 345-350 (1994).
[17] B. Smit and J.I. Siepmann, 'Computer simulations of the energetics and siting of n-alkanes in
zeolites,' J. Phys. Chem.
98, 8442-8452 (1994).
[16] J.I. Siepmann, S. Karaborni, and M.L. Klein, 'Monte Carlo simulation of the liquid-vapor coexistence in a
Langmuir monolayer of pentadecanoic acid,' J. Phys. Chem.
98, 6675-6678 (1994).
[15] B. Smit and J.I. Siepmann, 'Simulating the adsorption of alkanes in zeolites,' Science
264, 1118-1120 (1994).
Reviews and Conference Proceedings [R5] J.I. Siepmann, S. Karaborni, B. Smit, and M.L. Klein, 'Monte Carlo aimulations of the phase behavior of alkanes and perfluorinated alkanes,' AIChE 1994 Spring National Meeting , paper 94c (1994). [R4] B. Smit, S. Karaborni, and J.I. Siepmann, 'Free energies and phase equilibria of chain molecules,' Macromol. Symp. 81, 343-354 (1994). top of page
1993 Research Articles
[14] J.I. Siepmann, S. Karaborni, and B. Smit, 'Simulating the critical properties of complex fluids,' Nature
365, 330-332 (1993).
[13] J.I. Siepmann and I.R. McDonald, 'Domain formation and system-size dependence in simulations of
self-assembled monolayers,' Langmuir
9, 2351-2355 (1993).
[12] J.J. de Pablo, M. Laso, J.I. Siepmann, and U.W. Suter, 'Continuum-configurational-bias Monte Carlo simulations of
long-chain alkanes,' Mol. Phys.
80, 55-63 (1993).
[11] J.I. Siepmann, S. Karaborni, and B. Smit, 'Vapor-liquid equilibria of model alkanes,' J. Am. Chem. Soc.
115, 6454-6455 (1993).
[10] J.T. Buontempo, S.A. Rice, S. Karaborni, and J.I. Siepmann, 'Differences in the structures of relaxed and unrelaxed Langmuir
monolayers of heneicosanol: Dependence of collective molecular
tilt on chain conformation,' Langmuir
9, 1604-1607 (1993).
[9] J.I. Siepmann and I.R. McDonald, 'Monte Carlo study of the properties of self-assembled monolayers
formed by adsorption of CH3(CH2)15SH on the (111) surface of gold,' Mol. Phys.
79, 457-473 (1993).
[8] J.I. Siepmann and I.R. McDonald, 'Monte Carlo simulations of the mechanical relaxation of a
self-assembled monolayer,' Phys. Rev. Lett.
70, 453-456 (1993).
Reviews and Conference Proceedings [R3] J.I. Siepmann, 'Configurational-bias Monte Carlo: Background and selected applications,' in "Computer simulations of biomolecular systems: theoretical and experimental applications," pp. 249-264, eds. W.F. van Gunsteren, P.K. Weiner and A.J. Wilkinson, Escom Science Publisher, 1993. [R2] J.I. Siepmann, 'Monte Carlo studies of the microscopic properties of self-assembled monolayers of alkyl thiols on gold,' Tenside Surfactants Deterg. 30, 247-251 (1993). [R1] J.I. Siepmann and I.R. McDonald, 'Monte Carlo studies of the microscopic properties of organic thin films,' in "Computations for the Nano-Scale," pp. 49-62, eds. P.E. Blochl, A.J. Fisher and C. Joachim, Kluwer Academic Publisher, 1993. top of page
1992 Research Articles
[7] J.I. Siepmann and M. Sprik, 'Ordering of fractional monolayers of H2O on Ni(110),' Surf. Sci. Lett.
279, L185-L190 (1992).
[6] J.I. Siepmann and M. Sprik, 'Folding of model heteropolymers by configurational-bias Monte Carlo,' Chem. Phys. Lett.
199, 220-224 (1992).
[5] J.I. Siepmann and I.R. McDonald, 'Monte Carlo simulations of mixed monolayers,' Mol. Phys.
75, 255-259 (1992).
[4] J.I. Siepmann, I.R. McDonald, and D. Frenkel, 'Finite-size corrections to the chemical potential,' J. Phys.: Cond. Matt.
4, 679-691 (1992).
[3] J.I. Siepmann and D. Frenkel, 'Configurational-bias Monte Carlo - A new sampling scheme for
flexible chains,' Mol. Phys.
75, 59-70 (1992).
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1991 Research Articles
[2] L.J. Alvarez, A. Alavi, and J.I. Siepmann, 'A vectorisable algorithm for calculating three-body interactions,' Comput. Phys. Com.
62, 179-186 (1991).
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1990 Research Articles
[1] J.I. Siepmann, 'A method for the direct calculation of chemical potentials for dense chain systems,' Mol. Phys.
70, 1145-1158 (1990).
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