Table of Contents
Computational Chemistry in Education: Appropriate AND Authentic
Presentation Structure
About the Shodor Education Foundation
About the Shodor Education Foundation
What We Believe: Shodor’s Philosophy of Technology in Education
Changing the Face,Place, Pace: What Technology Can Do
Authentic Science
Authentic Science
Technology can also….
Navigating the Information Mess
Shodor’s “WWW” - Evidence-based reasoning
Educators: Change Agents
On the Internet, no one knows…..
Shodor’s Philosophy on the Internet
Interactive Learning Environments
Technology’s Challenge
Computational Science: A Tripartite Approach
What is Computational Science?
Applications
Algorithms
Architecture
Computational Science Tools
BUT!! Why do we need this?
Computational Science Launch Ramp
Why Computational Chemistry?
Computational Chemistry Defined
Guiding Questions
Guiding Questions
Guiding Questions
Applications
Models of atomic structures
The Bohr Model
The Bohr Model
The Quantum Model
Units in Computational Chemistry
Computational Chemistry Codes
Mathematics of Computational Chemistry
Approximations in Computational Chemistry
LCAO Model
Basis Sets
Basis Sets
Basis Sets
Spartan/MacSpartan
Spartan/MacSpartan
Molecular Mechanics
Semi-empirical methods
ab initio methods
Shodor outreach efforts in computational chemistry
SUCCEED: Explorations in Computational Chemistry
SUCCEED: Explorations in Computational Chemistry
SUCCEED: Explorations in Computational Chemistry
Computational Chemistry for Chemistry Educators
ChemViz: NCSA/Shodor REU partnership
Concluding observations
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