Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]-Reference-Cited by-同舟云学术

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]

Published:2006-03-10 Issue:10 Volume:124 Page:107101
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Adamo C.¹,Barone V.²,Bencini A.³,Broer R.⁴,Filatov M.⁴,Harrison N. M.⁵,Illas F.⁶,Malrieu J. P.⁷,de P. R. Moreira I.⁶

Affiliation:

1. Ecole Nationale Supérieure de Chimie de Paris, UMR CNRS-ENSCP 7575, 11 rue Pierre et Marie Curie, F-75231 Paris, Cedex 05, France

2. Dipartimento di Chimica, Università Federico II Complesso Universitario Monte Sant’ Angelo, via Cintia, I-80126 Napoli, Italy

3. Dipartimento di Chimica, Polo Scientifico dell’ Università di Firenze, via della Lastruccia 3, I-50019 Sesto Fiorentino, Firenze, Italy

4. Theoretical Chemistry, Materials Science Centre, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands

5. Department of Chemistry, Imperial College London, South Kensington SW7 2AY, United Kingdom and CCLRC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD, United Kingdom

6. Departament de Química Física, Universitat de Barcelona, C/Martí i Franquès 1, E-08028 Barcelona, Spain

7. IRSAMC, Laboratoire de Physique Quantique, Université Paul Sabatier, 118 Route Narbonne, F-31062 Toulouse, Cedex, France

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference19 articles.

1. O. Kahn, Molecular Magnetism (VCH, New York, 1993).

2. Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2−

3. Specific CI calculation of energy differences: Transition energies and bond energies

4. I. Ciofini, C. Adamo, V. Barone, G. Berthier, and A. Rassat, Chem. Phys.CMPHC20301-0104 309, 133 (2005).

5. Ab initiostudy of MnO and NiO

Cited by 103 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Synthesis, Structure and Magnetic Properties of Some Copper(II) Complexes Supported by Pendant Calix[4]arene Ligands;European Journal of Inorganic Chemistry;2023-12-04

2. Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues;Journal of Chemical Theory and Computation;2023-06-01

3. Another Torture Track for Quantum Chemistry: Reinvestigation of the Benzaldehyde Amidation by Nitrogen‐Atom Transfer from Platinum(II) and Palladium(II) Metallonitrenes;Israel Journal of Chemistry;2023-05-24

4. Strain-Tuneable Magnetism and Spintronics of Distorted Monovacancies in Graphene;The Journal of Physical Chemistry C;2022-11-09

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