New venues in electron density analysis-Reference-Cited by-同舟云学术

New venues in electron density analysis

Published:2022 Issue:36 Volume:24 Page:21538-21548
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Landeros-Rivera Bruno¹^ORCID,Gallegos Miguel²,Munárriz Julen²^ORCID,Laplaza Rubén¹,Contreras-García Julia¹^ORCID

Affiliation:

1. Laboratoire de Chimie Théorique, Sorbonne Université, F. 75005 Paris, France

2. Departamento de Química Física y Analítica, Universidad de Oviedo, 33006 Oviedo, Spain

Abstract

Advanced electron density-based descriptors for obtaining chemical information are addressed. Three of the most important sources for obtaining them are discussed: quantum mechanical calculations, machine learning and X-ray diffraction experiments.

Funder

Ministerio de Ciencia, Innovación y Universidades

Ministerio de Ciencia e Innovación

Fundación para el Fomento en Asturias de la Investigación Científica Aplicada y la Tecnología

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01517J

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