Selected new developments in computational chemistry.
Molecular dynamics is a general technique for simulating the time-dependent properties of molecules and their environments. Quantum mechanics, as applied to molecules or clusters of molecules, provides a prescription for predicting properties exactly (in principle). It is reasonable to expect that both will have a profound effect on our understanding of environmental chemistry in the future. In this review, we consider several recent advances and applications in computational chemistry.
Darden
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National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709, USA.
Bartolotti
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Pedersen
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D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004785:Environmental Pollutants; D008956:Models, Chemical; D013329:Structure-Activity Relationship
D004785:Environmental Pollutants