title: Selected new developments in computational chemistry.
abstract: 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.
authors.affiliation: National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709, USA.
authors.forename: T A
authors.initials: TA
authors.lastname: Darden
authors.forename: L
authors.initials: L
authors.lastname: Bartolotti
authors.forename: L G
authors.initials: LG
authors.lastname: Pedersen
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004785:Environmental Pollutants; D008956:Models, Chemical; D013329:Structure-Activity Relationship
chemical_list: D004785:Environmental Pollutants