Login / Signup

New venues in electron density analysis.

Bruno C Landeros-RiveraMiguel GallegosJulen MunarrizRubén LaplazaJulia Contreras-García
Published in: Physical chemistry chemical physics : PCCP (2022)
We provide a comprehensive overview of the chemical information from electron density: not only how to extract information, but also how to obtain and how to assess the quality of the electron density itself. After introducing several indexes derived from electron density, which allow bonding to be revealed, we focus on the various potential sources of electron density, and also explain the error trends they show so that a judicious choice of methods and limitations are clearly laid on the table. Computational, experimental-computational combinations, and machine learning efforts are covered in this work.
Keyphrases
  • machine learning
  • solar cells
  • electron transfer
  • healthcare
  • quality improvement
  • anti inflammatory
  • big data
  • decision making