Automatic prediction of flooring state spin for transition steel complexes

Digital Discovery, 2024, Accepted Manuscript
DOI: 10.1039/D4DD00093E, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Yuri Cho, Ruben Laplaza, Sergi Vela, Clemence Corminboeuf
Exploiting crystallographic data repositories for large-scale quantum chemical computations requires the rapid and accurate extraction of the molecular structure, charge and spin from the crystallographic information file. Here, we develop…
The content of this RSS Feed (c) The Royal Society of Chemistry