Computational
Chemistry is the modeling of chemical phenomenon using computers rather than
chemicals. Topics covered includes: Ab initio quantum chemistry, Theoretical
model, The Hamiltonian, The hydrogen atom, Hartree-Fock theory, The
Born-Oppenheimer approximation, The Hartree wavefunction, The variational
principle, Electron spin, Gaussian basis functions, Electronic energy
decomposition.

The field of computational
chemistry has become an extremely valuable research tool in chemistry, physics,
and biology. This note developed a teaching module surrounding the web-based
software WebMO to address topics chemistry students typically struggle with.

Author(s): Kara Jade Devaney,
Christopher R. Hango, Jiawei Lu, Daniel Sigalovsky

This
note covers the following topics: Protein Structure and Dynamics, Statistical
Mechanics of Proteins, Steered Molecular Dynamics of Proteins, Simulating
Membrane Channels, Quantum Chemistry of Proteins, Parameters for Classical Force
Fields, Bioinformatics of Proteins, Simulation of Lipids and Modeling Large
Systems.

Author(s): University Of Illinois At Urbana-champaign

This note covers the following topics:
Experimental data, Calculated data, Data comparisons, Cost comparisons, Input
and output files, Geometries, Vibrations, Reaction data, Entropy data,
Bibliographic data, Ion data, Bad calculations, Index of properties and H-bond
dimers.

Author(s): U.S. Secretary of Commerce on
behalf of the United States of America

This note covers the following topics: Small Vibrations in Classical Mechanics, Newton’s Equations of
Motion, Normal Modes of Vibration, Normal Coordinates, Polyatomic Molecules and
Scaling ZPVE’s.

This note covers the following topics: Stretching Interactions,
The Force-Field, Stretch Energy, Bend Energy, Torsional Energy, van der Waals
Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge
Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of
Formation.