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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). 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). 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, `Stereochemical aspects of poly(lactide) polymerization: 1. High resolution 1H and 13C NMR study', Macromolecules 30, 2422-2428 (1997). [27] J.I. Siepmann, M.G. Martin, C.J. Mundy, and M.K. 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). 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). 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); `Erratum', 104, 7797 (1998). [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).
[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). 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 simulations 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). 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 simulation 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 simulation 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. 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). 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). 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). |
