Systematic assessment of DFT methods for geometry optimization of mononuclear platinum-containing complexes-Reference-Cited by-同舟云学术

Systematic assessment of DFT methods for geometry optimization of mononuclear platinum-containing complexes

Published:2021 Issue:43 Volume:23 Page:24780-24788
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Debefve Louise M.¹^ORCID,Pollock Christopher J.¹^ORCID

Affiliation:

1. Cornell High Energy Synchrotron Source, Wilson Laboratory, Cornell University, Ithaca, New York 14853, USA

Abstract

DFT methods for the geometry optimization of Pt-containing complexes were investigated and an optimization protocol capable of reproducing the experimental geometries of a wide variety of complexes was determined.

Funder

Division of Materials Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP01851E

Reference76 articles.

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4. Elucidating Acidic Electro-Oxidation Pathways of Furfural on Platinum

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