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Introduction to Molecular Mechanics (PDF 43p)
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.
Author(s): C. David Sherrill
43 Pages 
Introduction to Computational Chemistry
This note covers the following topics: Organic Chemistry: organocatalysis, Bioorganic Chemistry: peptide conformation, Photochemistry and Photobiology: olefins, vision and switches.
Author(s): NA
134 Pages
Computation, Simulation, and Theory in Chemistry
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.
Author(s): University of Utah
NA Pages
Theoretical and Computational Biophysics
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
NA Pages
Lecture Notes in Computational Chemistry
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.
Author(s): Jurg Hutter
152 Pages
Computational Chemistry Comparison and Benchmark Database
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
NA Pages
Molecular Vibrations (PDF 22p)
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.
Author(s): C. David Sherrill
22 PagesAdvertisement
