This lecture note
explains the following topics related to Computational Chemistry: Basic Quantum
Mechanics, Basic Mathematical Review, Molecular Hamiltonian, Two-Electron
Systems and Spin, Hartree–Fock Approximation, Molecular Orbital Theory,
Correlation Energy, Coupled Cluster Approaches, Moller–Plesset Perturbation
Theory, Density Functional Theory, Molecular Properties and NMR Chemical
Shielding.
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: 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 lecture note
explains the following topics related to Computational Chemistry: Basic Quantum
Mechanics, Basic Mathematical Review, Molecular Hamiltonian, Two-Electron
Systems and Spin, Hartree–Fock Approximation, Molecular Orbital Theory,
Correlation Energy, Coupled Cluster Approaches, Moller–Plesset Perturbation
Theory, Density Functional Theory, Molecular Properties and NMR Chemical
Shielding.
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.