Items where Author is "Klein, Michael L."

Bankura, Arindam ; Karmakar, Anwesa ; Carnevale, Vincenzo ; Chandra, Amalendu ; Klein, Michael L. (2014) Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics The Journal of Physical Chemistry C, 118 (50). pp. 29401-29411. ISSN 1932-7447

Bejagam, Karteek K. ; Fiorin, Giacomo ; Klein, Michael L. ; Balasubramanian, Sundaram (2014) Supramolecular Polymerization of Benzene-1,3,5-tricarboxamide: A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B, 118 (19). pp. 5218-5228. ISSN 1520-6106

Balasubramanian, Sundaram ; Kohlmeyer, Axel ; Klein, Michael L. (2009) Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections The Journal of Chemical Physics, 131 (14). pp. 144506-144509. ISSN 0021-9606

Lokegowda Bhargava, B. ; Klein, Michael L. ; Balasubramanian, Sundaram (2008) Structural correlations and charge ordering in a room-temperature ionic liquid ChemPhysChem, 9 (1). pp. 67-70. ISSN 1439-4235

Bhargava, B. L. ; Balasubramanian, Sundaram ; Klein, Michael L. (2008) Modelling room temperature ionic liquids Chemical Communications, 2008 (29). pp. 3339-3351. ISSN 0009-241X

Bhargava, Lokegowda B. ; Devane, Russell ; Klein, Michael L. ; Balasubramanian, Sundaram (2007) Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study Soft Matter, 3 (11). pp. 1395-1400. ISSN 1744-683X

Balasubramanian, Sundaram ; Mundy, Christopher J. ; Klein, Michael L. (1998) Trimethylaluminum: a computer study of the condensed phases and the gas dimer The Journal of Physical Chemistry B, 102 (50). pp. 10136-10141. ISSN 1089-5647

Bagchi, Ken ; Balasubramanian, Sundaram ; Klein, Michael L. (1997) The effects of pressure on structural and dynamical properties of associated liquids: Molecular dynamics calculations for the extended simple point charge model of water Journal of Chemical Physics, 107 (20). pp. 8561-8567. ISSN 0021-9606

Mundy, Christopher J. ; Balasubramanian, Sundaram ; Klein, Michael L. (1997) Computation of the hydrodynamic boundary parameters of a confined fluid via non-equilibrium molecular dynamics Physica A: Statistical Mechanics and its Applications, 240 (1-2). pp. 305-314. ISSN 0378-4371

Tuckerman, Mark E. ; Mundy, Christopher J. ; Balasubramanian, Sundaram ; Klein, Michael L. (1997) Modified nonequilibrium molecular dynamics for fluid flows with energy conservation Journal of Chemical Physics, 106 (13). pp. 5615-5621. ISSN 0021-9606

Balasubramanian, S. ; Mundy, Christopher J. ; Klein, Michael L. (1996) Shear viscosity of polar fluids: Molecular dynamics calculations of water The Journal of Chemical Physics, 105 (24). pp. 11190-11195. ISSN 0021-9606

Bagchi, Ken ; Balasubramanian, Sundaram ; Mundy, Christopher J. ; Klein, Michael L. (1996) Profile unbiased thermostat with dynamical streaming velocities The Journal of Chemical Physics, 105 (24). pp. 11183-11186. ISSN 0021-9606.

Mundy, Christopher J. ; Balasubramanian, S. ; Bagchi, Ken ; Ilja Siepmann, J. ; Klein, Michael L. (1996) Equilibrium and non-equilibrium simulation studies of fluid alkanes in bulk and at interfaces Faraday Discussions, 104 . pp. 17-36. ISSN 1359-6640

Mundy, Christopher J. ; Balasubramanian, Sundaram ; Klein, Michael L. (1996) Hydrodynamic boundary conditions for confined fluids via a nonequilibrium molecular dynamics simulation The Journal of Chemical Physics, 105 (8). pp. 3211-3215. ISSN 0021-9606

Balasubramanian, S. ; Klein, Michael L. (1996) Simulation studies of ultrathin films of linear and branched alkanes on a metal substrate Journal of Physical Chemistry, 100 (29). pp. 11960-11963. ISSN 0022-3654.

Balasubramanian, Sundaram ; Klein, Michael L. ; Siepmann, Ilja J. (1995) Monte carlo investigations of hexadecane films on a metal substrate Journal of Chemical Physics, 103 (8). pp. 3184_1-3184_12. ISSN 0021-9606

Yashonath, Subramanian ; Demontis, Pierfranco ; Klein, Michael L. (1991) Temperature and concentration dependence of adsorption properties of methane in NaY: a molecular dynamics study Journal of Physical Chemistry, 95 (15). pp. 5881-5889. ISSN 0022-3654

Demontis, Pierfranco ; Yashonath, Subramanian ; Klein, Michael L. (1989) Localization and mobility of benzene in sodium-Y zeolite by molecular dynamics calculations Journal of Physical Chemistry, 93 (13). pp. 5016-5019. ISSN 0022-3654

Yashonath, Subramanian ; Demontis, Pierfranco ; Klein, Michael L. (1988) A molecular dynamics study of methane in zeolite NaY Chemical Physics Letters, 153 (6). pp. 551-556. ISSN 0009-2614

Jorgensen, William L. ; Chandrasekhar, Jayaraman ; Madura, Jeffry D. ; Impey, Roger W. ; Klein, Michael L. (1983) Comparison of simple potential functions for simulating liquid water Journal of Chemical Physics, 79 (2). pp. 926-935. ISSN 1674-0068