SC08:Chemistry

From Education

Computational Chemistry for Chemistry Educators

    Remind Bob to get CCCE site back online!!

Typical Molecular Modeling Workshop Contents:

   Session 0     Introduction to Computational Science
   Session 1     Introduction to Computational Chemistry
   Session 2     Basis Sets
   Session 3     Choice of Theoretical Method
   Session 4     Single Point Energies and Geometry Optimization
   Session 5     Electron Densities, Electrostatic Potentials, and Reactivity Prediction
   Session 6     Modeling in Solution
   Session 7     Computing Spectroscopic and Thermochemical Properties
   Session 8     Quantitative Structure Activity/Property Relationships
   Session 9     Transition States
   Session 10     Computational Study of Systems Dynamics
   Session 11     Biochemical Applications of Computational Chemistry

To Do List: CCCE: Workshop materials should be accessible by the participants DURING the workshop (SAME material used at workshop)

        Have to make “Neat Stuff” materials available somehow
            Update CCCE site with more recent lectures
                 Add WebMO instructions
                 Do we want a Biology Student Workbench/ICLCS type workface
                 Additional Instructors - Who?
        Workshop:  Daily evals, etc., will be closely monitored
                 Bring students to help in instruction
                 Software list – Get this together and send out requests
        Overlap with Biology?
                 Begin to add molecular dynamics
                 Concurrent workshops with some overlapping sessions?
        WebMO Access
                 BobSCed
                 Update NCCU Bladeservers
                        Quote from Simon – Dell box for shared memory, etc.
                        Order WebMO Enterprise
                        Order Gaussian – make sure version is correct
        Pathways Group for Chemistry
                 GET A GROUP OF 20 TOGETHER?
                        Hash out workshop materials – Gen., Org., Inorg., P-Chem, etc.??
                         Identify what is missing in workshop