Topology-based Visualization of Transformation Pathways in Complex Chemical Systems
K. Beketayev, G. H. Weber, M. Haranczyk, P.-T. Bremer, M. Hlawitschka, B. Hamann
In Computer Graphics Forum, 30(3), June 2011.
Abstract: Studying transformation in a chemical system by considering its energy as a function of coordinates of the system's components provides insight and changes our understanding of this process. Currently, a lack of effective visualization techniques for high-dimensional energy functions limits chemists to plot energy with respect to one or two coordinates at a time. In some complex systems, developing a comprehensive understanding requires new visualization techniques that show relationships between all coordinates at the same time. We propose a new visualization technique that combines concepts from topological analysis, multi-dimensional scaling, and graph layout to enable the analysis of energy functions for a wide range of molecular structures. We demonstrate our technique by studying the energy function of a dimer of formic and acetic acids and a LTA zeolite structure, in which we consider diffusion of methane.
Article URL: http://dx.doi.org/10.1111/j.1467-8659.2011.01915.x
BibTeX format:
@article{Beketayev:2011:TVO,
  author = {K. Beketayev and G. H. Weber and M. Haranczyk and P.-T. Bremer and M. Hlawitschka and B. Hamann},
  title = {Topology-based Visualization of Transformation Pathways in Complex Chemical Systems},
  journal = {Computer Graphics Forum},
  volume = {30},
  number = {3},
  pages = {663--672},
  month = jun,
  year = {2011},
}
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