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Chemistry Subject SitesChemical Physics
- Page of Chemometrics - discipline within analytical chemistry that develops methods to obtain information by optimizing experimental design.
- Brief Review of Elementary Quantum Chemistry - text-book format covering quantum mechanics.
- Erlangen Computational Chemistry Center
- Fritz Haber Center for Molecular Dynamics Research
- Hibridon 4 - quantum inelastic scattering and photodissociation code.
- Institute for Computer Applications in Molecular Sciences
- Laboratory of Mathematical Chemistry (Bulgaria) - includes information about the QSAR2000 workshop.
- Ligand-Protein Docking - Summarizes the latest work on docking of small molecules and drugs to biomacromolecules. Describes AutoDock, C-software freely available to the academic and educational communities.
- MacroDox Brownian Dynamics Software - Brownian dynamics software for protein-protein association written by Dr. Scott Northrup at Tennessee Tech.
- Materials & Molecular Simulation Center/ Beckman Institute Caltech - is an industry-academic setup for molecular and process simulation of a variety of systems of interest to the industrial and academic community
- Materials Theory Group - Northwestern University - studies electronic, structural, and transport properties of materials using atomistic simulations and first-principle electronic structure theory.
- Molecular Magnetism - Contains list of researchers, recent research developments, upcoming events, postdoctoral openings, and a reference database.
- Molecular Monte Carlo Page - for scientists and engineers using Monte Carlo methods to simulate systems at the molecular level.
- MOLSCAT: quantum non-reactive molecular scattering - A FORTRAN code for quantum nonreactive molecular collision dynamics is available as well as collision rates for interstellar molecules.
- MD Group at Theoretical Chemistry, Univ. of Vienna - Information about the Molecular Dynamics group at the Institute for Theoretical Chemistry at the University of Vienna: people, projects, papers, further links
- Molecular Dynamics at CNLS/T-11, Los Alamos - classical molecular dynamics simulation of fullerenes, silicon, and SAMs. Includes many images & MPEGs.
- ORNL/UT Joint Institute for Molecular-Based Engineering and Science
- Quantum Chemistry Group - Petersburg Nuclear Physics Institute, Russia - modern methods of ab-initio calculations in quantum chemistry are presented. Generalized relativistic effective potential is the main subject.
- TheRate: THEoretical RATEs - software project which implements a GUI written in Java with an underlying scientific code to calculate thermal rate constants from first principles.
- University of Bath - Solid State Research Group - We perform atomistic simulations of the surfaces, interfaces, point defects, dislocations and perfect crystals of polar materials.
- University of Cincinnati - OBR Computer-Aided Molecular Aided Design Center
- University of Hull - Computational Chemistry Research
- University of Massachusetts (Amherst) - The Auerbach Group - computational chemistry and materials science group.
- University of Minnesota Computational Chemistry - research software AMSOL POLYRATE
- University of Technology Munich - DFT, cluster, heterogenous and homogenous catalysis and adsorption.