Application of Ewald Summations to Long-Range Dispersion Forces
Pieter J. in 't Veld, Surface and Interface Science Department, Sandia National Laboratories, PO Box 5800, MS 1415, Albuquerque, NM 87185, Ahmed E. Ismail, Performance Assessment and Decisions Analysis Department, Sandia National Laboratories, PO Box 5800, MS 1395, Albuquerque, NM 87185-1395 and Gary S. Grest, Surface and Interface Science Department, Sandia National Laboratories, PO Box 5800, MS 1415, Albuquerque, NM 87185-1415 |
Atomic-Continuum Simulation Of Flow Through “Smart” Porous Materials
Zhengmin Li and Donald Brenner, Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695-7907 |
Computational Chemistry As A Guide For Understanding f-Element Chemistry In Alkaline Solutions
George S. Goff1, Enrique R. Batista2, Lia F. Brodnax1, Michael R. Cisneros1, Felicia L. Taw1 and Wolfgang Runde1, (1)Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM 87545, (2)Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 |
Correlation-Based Coarse Graining Approach To Multiscale Materials Modeling
Carrie Y. Gao1, Phani K. Nukala2, Bangwu Jiang1, Don M. Nicholson2, David J. Keffer1 and Brian J. Edwards1, (1)Chemical Engineering, University of Tennessee, Knoxville, TN 37996, (2)Computer Science and Mathematics Division, Oak Ridge National Laboratory |
Dft Investigation On The Stability Of Pt Clusters On Carbon Supports
Chethan Acharya and Heath Turner, Chemical and Biological Engineering, University of Alabama, Box 870203, Tuscaloosa, AL 35487-0203 |
Dft Study on the Kinetics of Hydrogenolyses of Xylene and Toluene
Yousef Sharifi, Chemical, Materials, and Biomolecular Engineering, University of Connecticut, 191 Auditorium Rd Unit 3222, Room 204, Storrs, CT 06268 and Luke E. K. Achenie, Department of Chemical Engineering, Virginia Polytechnic Institute and State University, Randolph Hall 133, Blacksburg, VA 24061 |
Exploring The Hyperthermal Deposition Of Pentacene Through Molecular Simulations
Joseph E. Goose, Chemical and Biochemical Engineering, Cornell University, 713 E State Street, Apt 3, Ithaca, NY 14850 and Paulette Clancy, Cornell University, School of Chemical Engineering, Ithaca, NY 14853-5201 |
The Far-Infrared And Far-Raman Spectra Of Stable Metal Carbonyl Complexes At High Dilution. The Combination Of IR, Raman Spectroscopies And Density Functional Theory
Shuying Cheng1, Martin Tjahjono2 and Marc Garland2, (1)National University of Singapore, 4 Engineering Drive 4, Singapore, 117576, Singapore, (2)Process Science And Modelling, Institute of Chemical and Engineering Sciences, 1 Pesek Road, Jurong Island, Singapore, 627833, Singapore |
The Hydration And Proton Dissociation In The Interaction Between Fluorocarbon-Based Phosphonic Acid And Water Clusters
Qin Liu, Materials Science & Engineering, University of Utah, 122 S. Central Campus Dr. Rm 304, Salt Lake City, UT 84112, Oleg Borodin, Materials Science and Engineering, University of Utah, 122 S. Central Campus Dr. Rm 304, Salt Lake City, UT 84112 and Grant D. Smith, Materials Science and Engineering, University of Utah, 122 S. Central Campus Drive, Rm. 304, Salt Lake City, UT 84112 |
In Search Of Bilayer Undulations Via Molecular Dynamics Simulations And Principal Component Analysis
Allison N. Dickey and Roland Faller, Chemical Engineering and Materials Science, UC Davis, One Shields Ave, Davis, CA 95616 |
Molecular Dynamics (Md) Study of T to R Transition in 2ZN-Insulin Hexamer
Harish Vashisth, Chemical Engineering, Drexel University, 3141 Chestnut St, Department of Chemical Engineering, Philadelphia, PA 19104 and Cameron F. Abrams, Drexel University, Department of Chemical Engineering, Philadelphia, PA 19104 |
Monte Carlo Simulation Of Porous Electrodes
Kenji Kiyohara, Research Institute for Cell Emgineering, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Osaka, Japan and Kinji Asaka, Reseach Institute for Cell Engineering, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Osaka, Japan |
Prediction Of Binding Affinity From Ligand-Macromolecule Interaction Forces
Chandrika Mulakala and Yiannis Kaznessis, Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE, Minneapolis, MN 55455 |
Prediction of Mixture Vapor-Liquid Equilibrium from the Peng-Robinson Equation of State with Gex-Based Mixing Rule
Ming-Tsung Lee, Meng-Ting Hsieh and Shiang-Tai Lin, Department of Chemical Engineering, National Taiwan University, No. 1, Sec. 4, Roosevelt Road, Taipei, 10617, Taiwan, Taipei, Taiwan |
Reactive Molecular Dynamics Study For The Thermal Decomposition Of CF3OCF3
Bangwu Jiang1, David J. Keffer2 and Brian J. Edwards2, (1)Chemical Engineering, The University of Tennessee, 419 Dougherty Hall, Knoxville, TN 37996, (2)The University of Tennessee, 419 Dougherty Hall, Knoxville, TN 37996 |
Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo
John K. Brennan, Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Building 4600, Aberdeen Proving Ground, MD 21005 and Martin Lisal, Institut for Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Rozvojova 135, Prague, CZ-165 02, Czech Republic |
Spatial Grand Canonical Monte Carlo Algorithms For Fluid Simulation
C. J. O'Keeffe, Ruichao Ren and G. Orkoulas, Chemical and Biomolecular Engineering, University of California, 5531 Boelter Hall, 420 Westwood Plaza, Los Angeles, CA 90095 |
Thermodynamic Stability of Hydrogen Storage Material Zn(BH4)2: First-Principles Study
Pabitra Choudhury1, Venkat R. Bhethanabotla1 and Elias Stefanakos2, (1)CERC and SRL, Chemical Engineering, University of South Florida, 4202 E Fowler Ave, ENB 118, Tampa, FL 33620, (2)Clean Energy Reseach Center (CERC), University of South Florida, 4202 E Fowler Ave, ENB 118, Tampa, FL 33620 |
Thermophysical Properties Of Aromatic Compounds: Coupling Quantum Mechanics And Statistical Thermodynamics
Mohamad H. Kassaee, University of Tennessee, 1700 W. Clinch Ave, Apt 505, Knoxville, TN 37916, Jared T. Fern, Physical Properties Research Facility, The University of Tennessee, 327 Dougherty Engineering Bldg., 1512 Middle Drive, University of Tennessee, Knoxville, Knoxville, TN 37831-6273, Benjamin M. Hoffman, Chemical Engineering, The University of Tennessee, Knoxville, TN 37996-2200, David J. Keffer, The University of Tennessee, 617 Dougherty Hall Dougherty Hall, Knoxville, TN 37996-2200 and William V. Steele, ORNL/Chemical Engineering, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6181 |
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