81. van Gunsteren, Wilfred F.
Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg)
http://www.igc.ethz.ch/
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Rating: [0.00] Votes: [0] Hits: [139] | May 7, 2006 |
85. Sherrill, C. David
Ab initio and density functional quantum chemistry (Georgia Institute of Technology).
http://vergil.chemistry.gatech.edu/
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Rating: [0.00] Votes: [0] Hits: [131] | May 7, 2006 |
86. Computational Chemistry Comparison and Benchmark Database
NIST database of small molecules with well established heat of formation, including results from many computational methods, including semiempirical and ab initio with various basis sets.
http://srdata.nist.gov/cccbdb/Default.htm
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Rating: [0.00] Votes: [0] Hits: [130] | May 7, 2006 |
87. Sicklist Database
List of molecules for which various quantum chemistry methods give poor agreement with experimental results. Also recommends alternative computational methods that give better results.
http://srdata.nist.gov/sicklist/
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Rating: [0.00] Votes: [0] Hits: [130] | May 7, 2006 |
88. Agmon, Noam
Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem).
http://www.fh.huji.ac.il/~agmon/
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Rating: [0.00] Votes: [0] Hits: [129] | May 7, 2006 |
90. Stone, Anthony
Adsorption on ionic crystal surfaces, the Orient program for calculating structures and properties of weakly-bound systems, and the development of simple but accurate methods for describing intermolecular forces.
http://www-stone.ch.cam.ac.uk/
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Rating: [0.00] Votes: [0] Hits: [129] | May 7, 2006 |
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