Heuristics-Guided Exploration of Reaction Mechanisms. Bergeler, M., Simm, G. N., Proppe, J., & Reiher, M. Journal of Chemical Theory and Computation, 11(12):5712–5722, 2015. arXiv: 1509.03120v1
doi  abstract   bibtex   
For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of such a network may grow rapidly, in particular if reactive species are involved that might cause a myriad of side reactions. Without automation, a complete investigation of complex reaction mechanisms is tedious and possibly unfeasible. Therefore, only the expected dominant reaction paths of a chemical reaction network (e.g., a catalytic cycle or an enzymatic cascade) are usually explored in practice. Here, we present a computational protocol that constructs such networks in a parallelized and automated manner. Molecular structures of reactive complexes are generated based on heuristic rules derived from conceptual electronic-structure theory and subsequently optimized by quantum-chemical methods to produce stable intermediates of an emerging reaction network. Pairs of intermediates in this network that might be related by an e...
@article{bergeler_heuristics-guided_2015,
	title = {Heuristics-{Guided} {Exploration} of {Reaction} {Mechanisms}},
	volume = {11},
	issn = {15499626},
	doi = {10.1021/acs.jctc.5b00866},
	abstract = {For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of such a network may grow rapidly, in particular if reactive species are involved that might cause a myriad of side reactions. Without automation, a complete investigation of complex reaction mechanisms is tedious and possibly unfeasible. Therefore, only the expected dominant reaction paths of a chemical reaction network (e.g., a catalytic cycle or an enzymatic cascade) are usually explored in practice. Here, we present a computational protocol that constructs such networks in a parallelized and automated manner. Molecular structures of reactive complexes are generated based on heuristic rules derived from conceptual electronic-structure theory and subsequently optimized by quantum-chemical methods to produce stable intermediates of an emerging reaction network. Pairs of intermediates in this network that might be related by an e...},
	number = {12},
	journal = {Journal of Chemical Theory and Computation},
	author = {Bergeler, Maike and Simm, Gregor N. and Proppe, Jonny and Reiher, Markus},
	year = {2015},
	pmid = {26642988},
	note = {arXiv: 1509.03120v1},
	pages = {5712--5722},
}

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