Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms-Reference-Cited by-同舟云学术

Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms

Published:2022 Issue:32 Volume:13 Page:9329-9350
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Eeckhoudt J.¹^ORCID,Bettens T.¹^ORCID,Geerlings P.¹,Cammi R.²^ORCID,Chen B.³⁴^ORCID,Alonso M.¹^ORCID,De Proft F.¹^ORCID

Affiliation:

1. General Chemistry Department (ALGC), Vrije Universiteit Brussel (VUB), Brussels, Belgium

2. Department of Chemical Science, Life Science and Environmental Sustainability, University of Parma, Parma, Italy

3. Donostia International Physics Center, Donostia-San Sebastian, Spain

4. IKERBASQUE, Basque Foundation for Science, Plaza Euskadi 5, 48009 Bilbao, Spain

Abstract

Conceptual DFT has provided a framework in which to study chemical reactivity. Since high pressure is more and more a tool to control reactions and fine-tune chemical properties, this variable is introduced into the CDFT framework.

Funder

Fonds Wetenschappelijk Onderzoek

Vrije Universiteit Brussel

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D2SC00641C

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