Integrated Reaction Path Processing from Sampled Structure SequencesClick to copy article linkArticle link copied!
- Michael A. HeuerMichael A. HeuerETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, SwitzerlandMore by Michael A. Heuer
- Alain C. VaucherAlain C. VaucherETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, SwitzerlandMore by Alain C. Vaucher
- Moritz P. HaagMoritz P. HaagETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, SwitzerlandMore by Moritz P. Haag
- Markus Reiher*Markus Reiher*E-mail: [email protected]ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, SwitzerlandMore by Markus Reiher
Abstract
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the construction of reaction networks that are required for the kinetic analysis of chemical systems. For this purpose, however, the sampled information must be processed to obtain stable chemical structures and associated transition states. The manual extraction of valuable information from such reaction paths is straightforward but unfeasible for large and complex reaction networks. For real-time quantum chemistry, this implies automatization of the extraction and relaxation process while maintaining immersion in the virtual chemical environment. Here, we describe an efficient path processing scheme for the on-the-fly construction of an exploration network by approximating the explored paths as continuous basis-spline curves.
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