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A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes’ reactivity

Computational studies of chemical processes taking place over extended size and time scales are inaccessible by electronic structure theories and can be tackled only by atomistic models such as force fields. These have evolved over the years to describe the most diverse systems. However, as we impro...

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שמור ב:
מידע ביבליוגרפי
הוצא לאור ב:Sci Adv
Main Authors: Lunghi, Alessandro, Sanvito, Stefano
פורמט: Artigo
שפה:Inglês
יצא לאור: American Association for the Advancement of Science 2019
נושאים:
גישה מקוונת:https://ncbi.nlm.nih.gov/pmc/articles/PMC6544456/
https://ncbi.nlm.nih.gov/pubmed/31172029
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1126/sciadv.aaw2210
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