Electron density learning of non-covalent systems.


Journal

Chemical science
ISSN: 2041-6520
Titre abrégé: Chem Sci
Pays: England
ID NLM: 101545951

Informations de publication

Date de publication:
07 Nov 2019
Historique:
received: 03 06 2019
accepted: 08 09 2019
entrez: 15 2 2020
pubmed: 15 2 2020
medline: 15 2 2020
Statut: epublish

Résumé

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origin of these interactions, the quantification of their magnitude and their visualization in real-space. The total electron density

Identifiants

pubmed: 32055318
doi: 10.1039/c9sc02696g
pii: c9sc02696g
pmc: PMC6991182
doi:

Types de publication

Journal Article

Langues

eng

Pagination

9424-9432

Informations de copyright

This journal is © The Royal Society of Chemistry 2019.

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Auteurs

Alberto Fabrizio (A)

Laboratory for Computational Molecular Design , Institute of Chemical Sciences and Engineering , École Polytechnique Fédérale de Lausanne , CH-1015 Lausanne , Switzerland . Email: clemence.corminboeuf@epfl.ch.
National Centre for Computational Design and Discovery of Novel Materials (MARVEL) , École Polytechnique Fédérale de Lausanne , 1015 Lausanne , Switzerland.

Andrea Grisafi (A)

Laboratory of Computational Science and Modeling , IMX , École Polytechnique Fédérale de Lausanne , 1015 Lausanne , Switzerland.
National Centre for Computational Design and Discovery of Novel Materials (MARVEL) , École Polytechnique Fédérale de Lausanne , 1015 Lausanne , Switzerland.

Benjamin Meyer (B)

Laboratory for Computational Molecular Design , Institute of Chemical Sciences and Engineering , École Polytechnique Fédérale de Lausanne , CH-1015 Lausanne , Switzerland . Email: clemence.corminboeuf@epfl.ch.
National Centre for Computational Design and Discovery of Novel Materials (MARVEL) , École Polytechnique Fédérale de Lausanne , 1015 Lausanne , Switzerland.

Michele Ceriotti (M)

Laboratory of Computational Science and Modeling , IMX , École Polytechnique Fédérale de Lausanne , 1015 Lausanne , Switzerland.
National Centre for Computational Design and Discovery of Novel Materials (MARVEL) , École Polytechnique Fédérale de Lausanne , 1015 Lausanne , Switzerland.

Clemence Corminboeuf (C)

Laboratory for Computational Molecular Design , Institute of Chemical Sciences and Engineering , École Polytechnique Fédérale de Lausanne , CH-1015 Lausanne , Switzerland . Email: clemence.corminboeuf@epfl.ch.
National Centre for Computational Design and Discovery of Novel Materials (MARVEL) , École Polytechnique Fédérale de Lausanne , 1015 Lausanne , Switzerland.

Classifications MeSH