Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes-Reference-Cited by-同舟云学术

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Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes

Published:2018-03-06 Issue:13 Volume:122 Page:3423-3432
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Costa Ramon^ORCID,Reta Daniel¹^ORCID,Moreira Ibério de P. R.^ORCID,Illas Francesc^ORCID

Affiliation:

1. School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, United Kingdom

Funder

European Regional Development Fund

Ministerio de Econom?a y Competitividad

Generalitat de Catalunya

Instituci? Catalana de Recerca i Estudis Avan?ats

Agencia Estatal de Investigaci?n

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.7b12663

Reference49 articles.

1. Reduction of the N‐Particle Variational Problem

2. A comparison model between density functional and wave function theories by means of the Löwdin partitioning technique

3. Inhomogeneous Electron Gas

4. Self-Consistent Equations Including Exchange and Correlation Effects

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1. What governs magnetic exchange couplings in radical-bridged dinuclear complexes?;Physical Chemistry Chemical Physics;2024

2. Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes;Journal of Chemical Theory and Computation;2023-08-15

3. Fluorescent Mechanism of a Highly Selective Probe for Copper(II) Detection: A Theoretical Study;ACS Omega;2023-05-05

4. Consistent Evaluation of Magnetic Exchange Couplings in Multicenter Compounds in KS-DFT: The Recomposition Method;Journal of Chemical Theory and Computation;2022-12-07

5. Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods;The Journal of Physical Chemistry A;2022-03-18

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