Juli 12, 2024 In Unkategorisiert
Automatic prediction of flooring state spin for transition steel complexes
Digital Discovery, 2024, Accepted Manuscript
DOI: 10.1039/D4DD00093E, Paper
DOI: 10.1039/D4DD00093E, Paper
Open Access
  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
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
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