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Computational Chemical Sciences

The Computational Chemical Sciences group develops and applies new capabilities for the understanding, prediction and control of chemical processes ranging from the molecular to the nanoscale, and beyond, using a multidisplinary approach that integrates chemistry, physics, materials science, and biology.

Group leader: R. J. Harrison
Email: harrisonrj@ornl.gov
Phone: 865-241-3937
Fax: 865-574-0680
Group Secretary: Lois Thurston
Email: lzt@ornl.gov
Phone: 865-576-2029
Fax: 865-574-0680

Staff

PRESENTATIONS
Computer Science & Engineering
- System Software & Tools
  David E. Bernholdt, Wael R. Elwasif, Robert J. Harrison, Aniruddha G. Shet High Productivity Language Systems: Next Generation Petascale Programming


 
   CSM Projects   
   Colossal Magneto Resistance   
   Compound Wavelet Matrix   
   Electronic Notebook   
   Earth System Grid   
   Functionally Graded Materials   
   New Fourier Transforms Methods   
   Statistical Physics of Fracture   
   Adaptive Mesh Refinement for Multiphysics Applications   
   High-Performance Circuit-Switched Networks   
   Packet-Switched and Circuit-Switched Networks   
   Infiniband Connections across the United States   
   Siemens Competition National Finals   
   Protein Dynamics   
     
  INCITE Funded Projects  
   An Integrated Approach to the Rational Design of Chemical Catalysts   
   Multidimensional Simulations of Core Collapse Supernovae   
   Predictive and accurate Monte Carlo based simulations for Mott insulators, cuprate superconductors, and nanoscale systems   
   Cellulosic Ethanol: Physical Basis of Recalcitrance to Hydrolysis of Lignocellulosic Biomass   
   Clean and Efficient Coal Gasifier Designs using Large-Scale Simulations   
   Climate-Science Computational End Station Development and Grand Challenge Team   
   Modeling Reactive Flows in Porous Media   
   Assessing Global Climate Response of the NCAR-CCSM3: CO2 Sensitivity and Abrupt Climate Change   
   Performance Evaluation and Analysis Consortium End Station   
   
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URL: http://www.csm.ornl.gov/comp_chemistry/index.html
Updated: Friday, 16-May-2008 10:23:47 EDT

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