Data Set for the Journal Article 'Navigating chemical reaction space with a steering wheel'

This data set includes the four reaction networks discussed in the journal article alongside with the Scine Puffin Singularity container and steering protocol files to reproduce the data.It also includes small Python scripts to return the total computing time, analyze different paths in the networks, and carry out DFT single point calculations.The four reaction networks span more than 75,000 structures and 25,000 elementary steps.

Related Organizations

ETH Zurich
Switzerland

Keywords

Mechanism Elucidation, Automated Reaction Network Exploration, Theoretical Chemistry

Impact byBIP!

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	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average