| Environmental Health Issues Thomas A. Darden,1 L. Bartolotti,2 and Lee G.
Pedersen1,3 1National Institute of Environmental Health Sciences, Research
Triangle Park, North Carolina; 2North Carolina Supercomputing
Center, Research Triangle Park, North Carolina; 3Department of
Chemistry, University of North Carolina-Chapel Hill,
Chapel Hill, North Carolina 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. -- Environ Health Perspect 104(Suppl 1) :00-00 (1996) Key words: molecular dynamics, particle mesh Ewald, quantum mechanics, transition states, rate constants, potential energy surfaces, fast multipole expansion
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