Data set for the journal article ''Nanoscale chemical reaction exploration with a quantum magnifying glass''

Research datakeyboard_double_arrow_right Dataset 23 Feb 2024Embargo end date: 25 Feb 2024 English Publisher:ZenodoFunded by:SNSF | NCCR Catalysis (phase I)

Authors: Csizi, Katja-Sophia; Steiner, Miguel; Reiher, Markus;

doi: 10.5281/zenodo.10697552 , 10.5281/zenodo.10697553

Data set for the journal article ''Nanoscale chemical reaction exploration with a quantum magnifying glass''

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Abstract

This data set includes the raw data of the esterification and hydrogenation discussed in the journal article alongside with the Scine Puffin Singularity container, steering protocol files, Swoose parameters, (pre-)releases of the software, and Python scripts for individual steps without the graphical user interface to reproduce the data.

Related Organizations

ETH Zurich
Switzerland

Keywords

Mechanism exploration, QM/MM

Impact byBIP!

	selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	1
	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

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Funded by

SNSF| NCCR Catalysis (phase I)