Visualization of electronic properties of molecules in chemical reactions.
Modern computational methods allow for the tracking of entire chemical reactions, ranging from initial reactants, through transition states, and to the final products. They also permit the computation of a variety of properties that can change as the reaction proceeds from start to finish. Visualization of these reactions is often difficult and usually limited to static displays of specific steps along the reaction paths. This article describes a program, Reaction Viewer, that we have developed to visualize a chemical reaction dynamically. The article also describes the use of this program to see the movement of electrons and other electronic effects, as well as steric ramifications during the reaction.
Wei
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Department of Mathematics and Computer Science, St. Joseph's University, Philadelphia, Pennsylvania 19131-1395, USA.
Famini
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GR
D003196:Computer Graphics; D003198:Computer Simulation; D004563:Electrochemistry / Q000379:methods*; D008958:Models, Molecular; D013816:Thermodynamics