Bebop, a New Reactive Potential Using Bond-Energy/ Bond-Order Relationships
Sonia Tulyani, Department of Chemical Engineering, University of Massachusetts Amherst, 686 N. Pleasant St., 159 Goessman, Amherst, MA 01003-9303, George A. Petersson, Chemistry, Wesleyan University, Hall-Atwater Laboratories of Chemistry, 237 Church Street, Middletown, CT 06459-0180 and Phillip R. Westmoreland, University of Massachusetts Amherst, Department of Chemical Engineering, 157A Goessmann; 686 N Pleasant, Amherst, MA 01003-9303 |
Classical Simulation Of Dithiophene With Extension Of The Parameter Set To Alkyl-Substituted Dithiophene
Michael L. Hobbs, Dept. of Chemical Engineering, University of Rhode Island, 205 Crawford Hall, Kingston, RI 02881 and Michael L. Greenfield, University of Rhode Island, Dept. of Chemical Eng., 205 Crawford Hall, Kingston, RI 02881 |
Charmm All-Atom Additive Force Field For Carbohydrates
Ganesh Kamath1, Olgun Guvench1, Shannon Greene1 and Alexander D. MacKerell2, (1)Pharmaceutical Sciences, University of Maryland, University of Maryland at Baltimore, 20 Penn Street, Baltimore, MD 21201, (2)University of Maryland, Department of Pharmaceutical Sciences, 20 Penn Street, Baltimore, MD 21201 |
Extending The Transferable Potentials For Phase Equilibria (Trappe) Force Field To Aromatic Heterocycles
Neeraj Rai and J. I. Siepmann, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431 |
Development of Force Fields for Molecular Simulations Including Phase and Transport Properties
Aurelio Olivet, Institut de Cičncia de Materials de Barcelona, Consejo Superior de Investigaciones Científicas, ICMAB-CSIC. Campus de la UAB, Bellaterra. Barcelona, 08193, Spain and Lourdes F. Vega, MatGas Research Center. Air Products-CSIC-UAB, Campus de la UAB., Bellaterra. Barcelona, 08193, Spain |
Repulsive Term In The Lennard-Jones Potential And Phase Behavior Of Organic Compounds
Damien Bernard-Brunel and Jeffrey Potoff, Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202 |
New Polarizable Fore Field Potential Has Been Developed To Depict The Behavior Of Poly (Ethylene Oxide) (Peo)/water And Poly (Propylene Oxide) (Ppo)/water Aqueous Solutions
Oleg Starovoytov, Materials Science andEngineering, The University of Utah, 122 Central Campus Drive room 304, Salt Lake City, UT 84122, Oleg Borodin, Materials Science and Engineering, University of Utah, 122 S. Central Campus Dr. Rm 304, Salt Lake City, UT 84112, Dmitry Bedrov, Materials Science & Engineering, University of Utah, 122 S. Central Campus Dr., Rm 304, Salt Lake City, UT 84112 and Grant D. Smith, University of Utah, 122 S. Central Campus Dr., Rm 304, Salt Lake City, UT 84112 |
Development Of A Gaussian Charge Polarizable Model For Simple Ions
Peter J. Dyer and Peter T. Cummings, Department of Chemical Engineering, Vanderbilt University, Nashville, TN 37235-1604 |
Investigation Of Charge-Transfer Atomic Potentials Using Evolutionary Strategies And Molecular Dynamics Simulations
Brian C. Barnes and Lev D. Gelb, Department of Chemistry, Washington University in St. Louis, One Brookings Drive, St. Louis, MO 63130 |
Developing Intermolecular Potential Models From Molecular Dynamics Simulation Of NMR Chemical Shifts
Huajun Yuan, Chemical Engineering, University of Illinois at Chicago, 810 S Clinton Street, Chicago, IL 60607, Cynthia Jameson, Chemistry, University of Illinois at Chicago, 810 South Clinton Street, Chicago, IL 60607, James Olson, Analytical Chemistry, The Diow Chemical Company, 770 Building, South Charleston, WV 25303 and Sohail Murad, Chemical Engineering, University of Illinois at Chicago, 810 South Clinton Street, Chicago, IL 60607 |
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