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.
This note covers the following topics: Organic Chemistry: organocatalysis,
Bioorganic Chemistry: peptide conformation, Photochemistry and Photobiology:
olefins, vision and switches.
This note
describes the following topics: Many-electron wave functions, Exact and
approximate wave functions, Molecular integral evaluation, Second quantization,
Hartree–Fock theory, Configuration interaction, Description of dynamical
correlation, Performance of the electronic-structure models.
This note
describes the following topics: The Schrodinger equation for N electrons and M
nuclei of a molecule, Time Dependent Methods in Spectroscopy, Molecular
Dynamics, Quantum-Based Theories of Condensed Matter, Stressed-Out Metals,
Modern Electronic Structure Method.
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: 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.