Recent Publications

"Molecular-Dynamics Investigation of the Structure of a Fully-Hydrated Gel-Phase of DiPalmitoylPhosphatidylCholine Bilayer" Tu K; Tobias DJ; Blasie JK; Klein, ML. Biophysical Journal 70,1996, 595-608.
"Molecular-Dynamics Investigation of the Surface/Bulk Equilibrium in an Ethanol-Water Solution" Tarek M; Tobias DJ & Klein ML Journal of the Chemical Society-Faraday Tarnsactions 92, 1996, 3559-563.
" The Torsional Potential of Perfluoro N-Alcanes - A Density-Functional Study" Rothlisberger U; Laasonen K; Klein ML & Sprik M Journal of Chemical Physics , 104, 1996 ,3692-3700.
" Ab-Initio Molecular-Dynamics Study Of Dilute Hydrofluoric-Acid " Laasonen K; Klein ML Molecular Physics , 88, 1996 ,135-142.
" Efficient and General Algorithms for Path-Integral Car- Parrinello Molecular-Dynamics " Tuckerman ME; Marx D; Klein ML; Parrinello M Journal of Chemical Physica , 104, 1996 ,5579-5588.
" Explicit Reversible Integrators for Extended Systems Dynamics" Martyna GJ; Tuckerman ME; Tobias; Klein ML MOLECULAR PHYSICS , 87, 1996 ,1117-1157.
" Molecular-Dynamics Investigation of the Lamellar Liquid-Crystal D-Phase in the Octylammonium Chloride/Water System" Tobias DJ; Klein ML MOLECULAR SIMULATIONS , 16, 1996 ,219ff.
"Molecular-Dynamics Simulations of a Calcium-Carbonate Calcium Sulfonate Reverse Micelle" Tobias DJ; Klein ML Journal of Physical Chemistry , 100, 1996 ,6637-6648.
"Molecular-Dynamics Studies of Titanylphthalocyanine Crystals " Okada O; Klein ML "Journal of the Chemical Society-Faraday Transactions" , 92, 1996, ,2463-2467.
"Simulation Studies of Ultrathin Films of Linear and Branched Alkanes on a Metal-Substrate" Balasubramanian S; Klein ML & Siepmann JI "Journal of Physical Chemistry" , 100, 1996, , 11960-11963.
"Ab initio Molecular Dynamics Simulations" Tuckerman ME, Ungar PJ, von Rosenvinge T, Klein ML "Journal of Physical Chemistry" , 100, 1996, , 12878-12887.
"Hydrodynamic Boundary-Conditions for Confined Fluids Via a Non-Equilibrium Molecular-Dynamics Simulation" Mundy CJ; Balasubramian S & Klein ML "Journal of Chemical Physics" , 105, 1996, , 3211-3214.
"Determination of the Pressure-Viscosity Coefficient of Decane by Molecular Simulation" Mundy CJ; Siepmann JI & Klein ML "Journal of Physical Chemistry" ,100, 1996, 16779-16781.
"Ab-Initio Molecular-Dynamics Study of Proton-Transfer in a Polyglycine Analog of the Ion-Channel Gramicidin-A" Sagnella DE; Laasonen K & Klein ML "Biophysical Journal" ,71, 1996, 1172-1178.
"Molecular-Dynamics Simulations of a Protein on Hydrophobic and Hydrophilic Surfaces" Tobias DJ; Mar W; Blasie JK & Klein ML "Biophysical Journal" ,71, 1996, 2933-2941.
"Profile Unbiased Thermostat with Dynamical Streaming Velocities" Bagchi K; Balasubramanian S; Mundy CJ & Klein ML "Journal of Chemical Physics" ,105, 1996, 11183-11189.
"Shear Viscosity of Polar Fluids: Molecular Dynamics Calculations of Water" Balasubramanian S; Mundy CJ & Klein ML "Journal of Chemical Physics" ,105, 1996, 11190-11195.