Applications of Computational Chemistry and Molecular Simulation for Product Development at 3M Company
Richard B. Ross, Corporate Research Materials Laboratory, 3M Company, 201-2E-23, 3M Center, St. Paul, MN 55144 |
Modeling Elementary Reactions in Coke Formation from First Principles
Veronique Van Speybroeck, Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, Ghent, 9000, Belgium, Karen Hemelsoet, Center for molecular modeling, Ghent University, Proeftuinstraat 86, Gent, 9000, Belgium, Damian Moran, School of Chemistry, University of Sidney, NSW 2006, Sidney, Australia, Leo Radom, School of Chemistry, University of Sidney, NSW 2006, Sidney, Australia, Guy B. Marin, Laboratorium voor Petrochemische Techniek, Ghent University, Krijgslaan 281-S5, Ghent, 9000, Belgium and Michel Waroquier, Center for molecular modeling, Ghent University, Proeftuinstraat 86, Ghent, 9000, Belgium |
Carbon Cluster Formation during Thermal Decomposition of Energetic Materials HMX and TATB: a Reactive MD Study
Luzheng Zhang, Petroleum Recovery Research Center, New Mexico Institute of Mining and Technology, 801 Leroy Place, Socorro, NM 87801, Adri C. Van Duin, Caltech, Beckman Insitute (139-74), Pasadena, CA 91125, Sergey Zybin, Chemistry, Caltech, Beckman Insitute (139-74), Pasadena, CA 91125, William A. Goddard III, Chemistry and Chemical Engineering Division, California Institute of Technology, Materials and Process Simulation Center (MC 139-74), 1200 E. California Blvd, Pasadena, CA 91125 and Edward Kober, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 |
Molecular Simulation Studies on Adsorption of Hazardous Air Pollutants –Hydrogen Cyanide and Methyl Ethyl Ketone
Rasesh Kotdawala1, Nikolas Kazantzis2 and Robert W. Thompson2, (1)Worcester Polytechnic Institute, Department of Chemical Engineering, Worcester, MA 01609, (2)Chemical Engineering, Worcester Polytechnic Institute, Department of Chemical Engineering, Worcester, MA 01609 |
A Density Functional Theory Study of Co Adsorption on Cu-Zsm5 and Cu-Y
Xiaobo Zheng, Department of Chemical Engineering, University of California, Berkeley, 373 Tan Hall, University of California, Berkeley, CA 94720-1462 and Alexis T. Bell, Department of Chemical Engineering, University of California, Berkeley, 107 Gilman Hall, University of California, Berkeley, CA 94720-1462 |
Adsorption Phenomena of Mercury-Chlorine Species on a Novel Sorbent Derived from Paper Waste
Paul Blowers, Department of Chemical and Environmental Engineering, University of Arizona, PO Box 210011, Tucson, AZ 85721-0011, Tucson, AZ 85719 and Xinxin Li, Department of Chemical and Environmental Engineering, University of Arizona, 1133 E NORTH CAMPUS DR ROOM 106, Tucson, AZ 85721 |
Application of Computational Chemistry to the Aqueous Phase Oxidation of Hydroxylamine by Nitric and Nitrous Acids
Robert W. Ashcraft, Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave, 66-264, Cambridge, MA 02139, Sumathy Raman, Chemistry, Oakwood College, 7000 Adventist Blvd., Huntsville, AL 35896 and William H. Green, Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave, 66-270, Cambridge, MA 02139 |
|