Analytical Chemistry Agricultural Chemistry Applied Chemistry BioChemistry Crystal Chemistry ElectroChemistry Environmental Chemistry Acid Base Chemistry General Chemistry InOrganic Chemistry Kitchen Chemistry Laboratory Chemistry Materials Chemistry BioChemistry Medicinal Chemistry Astrochemistry Books Marine Chemistry Molecular Chemistry Nuclear Chemistry Organic Chemistry OrganoMetallic Chemistry Physical Chemistry Polymer Chemistry Practical Chemistry Quantum Chemistry SpectroMetry Spectroscopy SupraMolecular Chemistry Surface Analysis Theoretical Chemistry Computational ChemistryAdvertisement
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 
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
Advanced Computational Chemistry Lecture notes
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.
Author(s): Pekka Manninen
NA 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
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
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
