Extending conceptual DFT to include external variables: the influence of magnetic fields-Reference-Cited by-同舟云学术

Extending conceptual DFT to include external variables: the influence of magnetic fields

Published:2022 Issue:18 Volume:13 Page:5311-5324
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Francotte Robin¹,Irons Tom J. P.²^ORCID,Teale Andrew M.²³^ORCID,de Proft Frank¹^ORCID,Geerlings Paul¹^ORCID

Affiliation:

1. Research Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium

2. School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK

3. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway

Abstract

An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity.

Funder

H2020 European Research Council

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D1SC07263C

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