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Agrafiotis, Dimitris K.
Personal web site including references on computer-assisted combinatorial chemistry, diversity analysis and structure-based drug design.
http://www.dimitris-agrafiotis.com/
Aspuru-Guzik, Alan
Theoretical physical chemistry. In particular, interested in the electronic structure of atoms and molecules and in statistical mechanics.
http://alan.aspuru.com
Sherrill, C. David
Ab initio and density functional quantum chemistry.
http://vergil.chemistry.gatech.edu/
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