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 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.