Selected new developments in computational chemistry.

T A Darden; L Bartolotti; L G Pedersen

doi:10.1289/ehp.96104s169

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Selected new developments in computational chemistry.

T A Darden·L Bartolotti·L G Pedersen

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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.

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T A Darden, L Bartolotti, L G Pedersen. 1996. Selected new developments in computational chemistry.. https://doi.org/10.1289/ehp.96104s169

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