L Bartolotti | PubMed Health

PubMed1996

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.

Chemical Phenomena↗

PubMed1995

Visualizing properties of atomic and molecular systems.

In this article scientific visualization techniques that allow for the interactive computation and display of molecular structures and properties are presented. The electronic properties are computed and displayed using the application visualization system (AVS). By combining the visualization techniques of AVS with an orbital description of molecular systems, a better understanding of the electronic behavior of the systems can be achieved. Molecular properties such as the electrostatic potential and chemical reactivity index (the Fukui function) are computed and mapped onto isodensity displays of the electron density of the system.

Computer Graphics↗