Abstract:
We present Electronic & Radially-focused Instantaneous Coordinate Animations (ERICAs) as a visualization approach to represent the time evolution of the electronic struct...Show MoreMetadata
Abstract:
We present Electronic & Radially-focused Instantaneous Coordinate Animations (ERICAs) as a visualization approach to represent the time evolution of the electronic structure data and nuclear coordinates resulting from ab initio Molecular Dynamics (AIMD) simulations. We developed ERICAs in order to enable chemists to analyze AIMD simulations of the interactions between two hydroxyl radicals in water. Consequently, we illustrate ERICAs using these simulations, and discuss how ERICAs can be generalized to other AIMD simulations. By using ERICAs, chemists have gained new insights into hydroxyl radical chemistry.
Published in: 2015 IEEE Pacific Visualization Symposium (PacificVis)
Date of Conference: 14-17 April 2015
Date Added to IEEE Xplore: 27 July 2015
Electronic ISBN:978-1-4673-6879-7