Publications 1990 - 1999 | The Siepmann Group

Publications 1990 - 1999

[9] Monte Carlo study of the properties of self-assembled monolayers formed by adsorption of CH3(CH2)15SH on the (111) surface of gold

DOI: 10.1080/00268979300101371

J.I. Siepmann and I.R. McDonald

Mol. Phys. 79, 457-473 (1993)

[8] Monte Carlo simulation of the mechanical relaxation of a self-assembled monolayer

DOI: 10.1103/PhysRevLett.70.453

J.I. Siepmann and I.R. McDonald

Phys. Rev. Lett. 70, 453-456 (1993)

[6] Folding of model heteropolymers by configurational-bias Monte Carlo

DOI: 10.1016/0009-2614(92)80109-O

J.I. Siepmann and M. Sprik

Chem. Phys. Lett. 199, 220-224 (1992)

[5] Monte Carlo simulations of mixed monolayers

DOI: 10.1080/00268979200100201

J.I. Siepmann and I.R. McDonald

Mol. Phys. 75, 255-259 (1992)

[4] Finite-size corrections to the chemical potential

DOI: 10.1088/0953-8984/4/3/009

J.I. Siepmann, I.R. McDonald, and D. Frenkel

J. Phys.: Cond. Matt. 4, 679-691 (1992)

[3] Configurational bias Monte Carlo: a new sampling scheme for flexible chains

DOI: 10.1080/00268979200100061

J.I. Siepmann and D. Frenkel

Mol. Phys. 75, 59-70 (1992)

[36] Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations

DOI: 10.1007/s002140050345

M.G. Martin and J.I. Siepmann

Theor. Chem. Acc. 99, 347-350 (1998)

[35] Improving the efficiency of the configurational-bias Monte Carlo algorithm

DOI: 10.1080/002689798167881

T.J.H. Vlugt, M.G. Martin, B. Smit, J.I. Siepmann, and R. Krishna

Mol. Phys. 94, 727-733 (1998)

[34] Thermodynamic properties of the Williams, OPLS-AA, and MMFF94 all-atom force fields for normal alkanes

DOI: 10.1021/jp9801065

B. Chen, M.G. Martin, and J.I. Siepmann

J. Phys. Chem. B 102, 2578-2586 (1998)

[33] Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes

DOI: 10.1021/jp972543+

M.G. Martin and J.I. Siepmann

J. Phys. Chem. B 102, 2569-2577 (1998)

[32] A novel Monte Carlo algorithm for polarizable force fields: Application to a fluctuating charge model for water

DOI: 10.1063/1.475773

M.G. Martin, B. Chen, and J.I. Siepmann

J. Chem. Phys. 108, 3383-3385 (1998)

[31] Intermolecular potentials and vapor-liquid phase equilibria of perfluorinated alkanes

DOI: 10.1016/S0378-3812(98)00216-7

S.T. Cui, J.I. Siepmann, H.D. Cochran, and P.T. Cummings

Fluid Phase Equil. 146, 51-61 (1998)

[30] Predicting multicomponent phase equilibria and free energies of transfer for alkanes by molecular simulation

DOI: 10.1021/ja964218q

M.G. Martin and J.I. Siepmann

J. Am. Chem. Soc. 119, 8921-8924 (1997)

[2] A vectorisable algorithm for calculating three-body interactions

DOI: 10.1016/0010-4655(91)90093-Z

L.J. Alvarez, A. Alavi, and J.I. Siepmann

Comput. Phys. Commun. 62, 179-186 (1991)

[29] Exploration of the vapor-liquid phase equilibria and critical points of triacontane isomers

DOI: 10.1016/S0378-3812(97)00029-0

N.D. Zhuravlev and J.I. Siepmann

Fluid Phase Equil. 134, 55-61 (1997)

[28] High-resolution 13C and 1H solution NMR study of poly(lactide)

DOI: 10.1021/ma9615967

K.A.M. Thakur, R.T. Kean, E. Hall, J. Kolstad, T. Lindgren, M.A. Doscotch, J.I. Siepmann, and E.J. Munson

Macromolecules 30, 2422-2428 (1997)

[27] Intermolecular potentials for branched alkanes and the vapour-liquid phase equilibria of n-heptane, 2-methylhexane, and 3-ethylpentane

DOI: 10.1080/002689797172048

J.I. Siepmann, M.G. Martin, C.J. Mundy, and M.L. Klein

Mol. Phys. 90, 687-693 (1997)

[26] Equilibrium and non-equilibrium simulation studies of complex fluids at interfaces

DOI: 10.1039/FD9960400017

C.J. Mundy, S. Balasubramanian, K. Bagchi, M.L. Klein, and J.I. Siepmann

Faraday Discuss. 104, 17-36 (1996)

[25] Determination of the Pressure−Viscosity Coefficient of Decane by Molecular Simulation

DOI: 10.1021/jp9619191

C.J. Mundy, M.L. Klein, and J.I. Siepmann

J. Phys. Chem. 100, 16779-16781 (1996)

[24] Simulation Studies of Ultrathin Films of Linear and Branched Alkanes on a Metal Substrate

DOI: 10.1021/jp9608887

S. Balasubramanian, M.L. Klein, and J.I. Siepmann

J. Phys. Chem. 100, 11960-11963 (1996)

[23] Decane under shear: A molecular dynamics study using reversible NVT-SLLOD and NPT-SLLOD algorithms

DOI: 10.1063/1.469922

C.J. Mundy, J.I. Siepmann, and M.L. Klein

J. Chem. Phys. 103, 10192-10200 (1995)

[22] Monte Carlo investigations of hexadecane films on a metal substrate

10.1063/1.470251

S. Balasubramanian, M.L. Klein, and J.I. Siepmann

J. Chem. Phys. 103, 3184-3195 (1995)

[21] Calculation of the shear viscosity of decane using a reversible multiple time-step algorithm

DOI: 10.1063/1.469211

C.J. Mundy, J.I. Siepmann, and M.L. Klein

J. Chem. Phys. 102, 3376-3380 (1995)

[20] Computer simulation of vapor-liquid phase equilibria of n-alkanes

DOI: 10.1063/1.469563

B. Smit, S. Karaborni, and J.I. Siepmann

J. Chem. Phys. 102, 2126-2140 (1995); 'Erratum', 109, 352 (1998)

[1] A method for the direct calculation of chemical potentials for dense chain systems

DOI: 10.1080/00268979000101591

J.I. Siepmann

Mol. Phys. 70, 1145-1158 (1990)

[19] Influence of surface topology and electrostatic potential on water/electrode systems

DOI: 10.1063/1.469429

J.I. Siepmann and M. Sprik

J. Chem. Phys. 102, 511-524 (1995)

[18] The effects of finite size in molecular dynamics simulations of Langmuir monolayers

DOI: 10.1080/00268979400101301

S. Karaborni and J.I. Siepmann

Mol. Phys. 83, 345-350 (1994)

[17] Computer Simulations of the Energetics and Siting of n-Alkanes in Zeolites

DOI: 10.1021/j100085a027

B. Smit and J.I. Siepmann

J. Phys. Chem. 98, 8442-8452 (1994)

[16] Monte Carlo Simulation of the Liquid-Vapor Coexistence in a Langmuir Monolayer of Pentadecanoic Acid

DOI: 10.1021/j100078a004

J.I. Siepmann, S. Karaborni, and M.L. Klein

J. Phys. Chem. 98, 6675-6678 (1994)

[15] Simulating the Adsorption of Alkanes in Zeolites

DOI: 10.1126/science.264.5162.1118

B. Smit and J.I. Siepmann

Science 264, 1118-1120 (1994)

[14] Simulating the critical properties of complex fluids

DOI: 10.1038/365330a0

J.I. Siepmann, S. Karaborni, and B. Smit

Nature 365, 330-332 (1993)

[13] Domain formation and system-size dependence in simulations of self-assembled monolayers

DOI: 10.1021/la00033a017

J.I. Siepmann and I.R. McDonald

Langmuir 9, 2351-2355 (1993)

[12] Continuum-configurational-bias Monte Carlo simulations of long-chain alkanes

DOI: 10.1080/00268979300102061

J.J. de Pablo, M. Laso, J.I. Siepmann, and U.W. Suter

Mol. Phys. 80, 55-63 (1993)

[11] Vapor-liquid equilibria of model alkanes

DOI: 10.1021/ja00067a088

J.I. Siepmann, S. Karaborni, and B. Smit

J. Am. Chem. Soc. 115, 6454-6455 (1993)

[10] Differences in the structures of relaxed and unrelaxed Langmuir monolayers of heneicosanol: Dependence of collective molecular tilt on chain conformation

DOI: 10.1021/la00030a030

J.T. Buontempo, S.A. Rice, S. Karaborni, and J.I. Siepmann

Langmuir 9, 1604-1607 (1993)

[7] Ordering of fractional monolayers of H2O on Ni(110)

DOI: 10.1016/0039-6028(92)90734-N

J.I. Siepmann and M. Sprik

Surf. Sci. Lett. 279, L185-L190 (1992)

[R9] Simulations of self-assembled monolayers of thiols on gold

J.I. Siepmann and I.R. McDonald

in "Self-Assembled Monolayers of Thiols", Thin Films, Vol. 24 Eds. R. Powell, M.H. Francombe and A. Ulman, Academic Press: Waltham, MA, 1998, pp. 205-226

[R8] Monte Carlo calculations for vapor-liquid phase equilibria in Langmuir monolayers

DOI: 10.1007/3-798-51084-9_31

J.I. Siepmann

Progress in Colloid & Polymer Science, Vol. 103 Ed. J. Texter, Steinkopff: Dresden, 1997, pp. 280-285

[R7] Monte Carlo calculations for the mechanical relaxation of a self-assembled monolayer and for the structures of alkane/metal interfaces

J.I. Siepmann

Tribology Lett. 1, 191-199 (1995)

[R6] Simulating complex fluids

DOI: 10.1080/08927029508022022

K. Esselink, P.A.J. Hilbers, S. Karaborni, J.I. Siepmann, and B. Smit

Molec. Simul. 14, 259-274 (1995)

[R5] Monte Carlo simulations of the phase behavior of alkanes and perfluorinated alkanes

J.I. Siepmann, S. Karaborni, B. Smit, and M.L. Klein

AIChE 1994 Spring National Meeting, paper 94c (1994)

[R4] Free energies and phase equilibria of chain molecules

DOI: 10.1002/masy.19940810135

B. Smit, S. Karaborni, and J.I. Siepmann

Macromol. Symp. 81, 343-354 (1994)

[R3] Configurational-Bias Monte Carlo: Background and selected applications

J.I. Siepmann

in "Computer Simulations of Biomolecular Systems: Theoretical and Experimental Applications", Computer Simulations of Biomolecular Systems, Vol. 2 Eds. W.F. van Gunsteren, P.K. Weiner and A.J. Wilkinson, ESCOM Science Publishers: Leiden, 1993, pp. 249-264

[R2] Monte Carlo studies of the microscopic properties of organic thin films

J.I. Siepmann and I.R. McDonald

in "Computations for the Nano-Scale", NATO ASI Series, Vol. 240 Eds. P.E. Blöchl, C. Joachim and A.J. Fisher, Springer Netherlands: Dordrecht, 1993, pp. 49-62

[R1] Monte Carlo studies of the microscopic properties of self-assembled monolayers of alkyl thiols on gold

J.I. Siepmann

Tenside Surfactants Deterg. 30, 247-251 (1993)