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Introduction to Computational Chemistry Theory
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.
Author(s): Dr Andrew Gilbert
98 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
This note describes the following topics: Theoretical background of computational chemistry, How to do a computational research project (lab), Potential Energy Surface, Molecular Schrodinger equation, Dirac’s sea of electrons, Born-Oppenheimer Approximation, Variational Principle, Hartree-Fock Self-Consistent Field (SCF) Method.
Author(s): The School of Chemistry, Faculty of Exact Sciences, Tel Aviv University, Israel
NA 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
Introduction to Electron Correlation (PDF 37p)
Currently this section contains no detailed description for the page, will update this page soon.
Author(s): NA
NA PagesAdvertisement
