Topology-based Visualization of Transformation Pathways in Complex Chemical Systems
| dc.contributor.author | Beketayev, Kenes | en_US |
| dc.contributor.author | Weber, G. H. | en_US |
| dc.contributor.author | Haranczyk, M. | en_US |
| dc.contributor.author | Bremer, P.-T. | en_US |
| dc.contributor.author | Hlawitschka, M. | en_US |
| dc.contributor.author | Hamann, B. | en_US |
| dc.contributor.editor | H. Hauser, H. Pfister, and J. J. van Wijk | en_US |
| dc.date.accessioned | 2014-02-21T20:23:19Z | |
| dc.date.available | 2014-02-21T20:23:19Z | |
| dc.date.issued | 2011 | en_US |
| dc.description.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. | en_US |
| dc.description.number | 3 | en_US |
| dc.description.seriesinformation | Computer Graphics Forum | en_US |
| dc.description.volume | 30 | en_US |
| dc.identifier.doi | 10.1111/j.1467-8659.2011.01915.x | en_US |
| dc.identifier.issn | 1467-8659 | en_US |
| dc.identifier.uri | https://doi.org/10.1111/j.1467-8659.2011.01915.x | en_US |
| dc.publisher | The Eurographics Association and Blackwell Publishing Ltd. | en_US |
| dc.subject | J.2.4 [Computer Applications] | en_US |
| dc.subject | Physical Sciences and Engineering | en_US |
| dc.subject | Chemistry | en_US |
| dc.subject | I.3.8 [Computing Methodologies] | en_US |
| dc.subject | Computer Graphics | en_US |
| dc.subject | Applications | en_US |
| dc.title | Topology-based Visualization of Transformation Pathways in Complex Chemical Systems | en_US |