Chemistry with semi-classical electrons: reaction trajectories auto-generated by sub-atomistic force fields

Abstract

For a century now, "Lewis dots" have been a mainstay of chemical thinking, teaching and communication. However, chemists have assumed that this semi-classical picture of electrons needs to be abandoned for quantitative work, and the recourse in computational simulations has been to the extremes of first principles treatments of electrons on the one hand and… (More)
DOI: 10.1039/c7sc01181d

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Cite this paper

@inproceedings{Bai2017ChemistryWS, title={Chemistry with semi-classical electrons: reaction trajectories auto-generated by sub-atomistic force fields}, author={Chen Bai and Seyit Kale and Judith Herzfeld}, booktitle={Chemical science}, year={2017} }