31. Journal of Molecular Structure: THEOCHEM
Publishes research related to the theory and modelling of molecular systems, including electronic structure, ab initio and semiempirical; graphical approaches to structure and properties; molecular modelling; reaction dynamics and scattering; spectroscopic and experimental studies that test and evaluate theories and models; statistical mechanics; and unique computational techniques.
http://www.sciencedirect.com/science/journal/01661280
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32. Computational Chemistry and Organic Synthesis
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html
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Rating: [0.00] Votes: [0] Hits: [216] | May 7, 2006 |
33. Molecules From Chemistry
Three-dimensional images and structures (in Protein Data Bank format) of molecules, sorted by name, empirical formula, and organic functional group. Listing by empirical formula also includes information on a compound's industrial and pharmaceutical uses.
http://people.ouc.bc.ca/woodcock/molecule/molecule.html
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35. The Fritz Haber Center for Molecular Research
The primary objectives of the center are to support research in molecular dynamics and encourage cooperation between German and Israeli scientists. The center supports theoretical researches in all branches of chemical physics and biophysics.
http://www.fh.huji.ac.il/
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36. NAMD Scalable Molecular Dynamics
NAMD is a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems.
http://www.ks.uiuc.edu/Research/namd/
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37. Linear Scaling Electronic Structure Methods
Lecture notes from a 2002 conference sponsored by the Institute for Pure and Applied Mathematics at the University of California, Los Angeles.
http://www.ipam.ucla.edu/programs/es2002/
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38. NWChem High Performance Computational Chemistry Software
NWChem is a computational chemistry software capable of molecular dynamics simulations. It is designed to run on parallel computers and it is developed by the Pacific Northwest National Laboratory.
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
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39. McCoy, Anne B.
Theoretical studies of weakly bound clusters and of reaction dynamics in clusters and in solution.
http://www.chemistry.ohio-state.edu/~mccoy/home/mccoy-home.html
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40. Gaussian Basis Set
Free download of many basis sets in different formats.
http://www.emsl.pnl.gov/forms/basisform.html
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Rating: [0.00] Votes: [0] Hits: [191] | May 7, 2006 |
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