Density functional approximations for consistent spin and oxidation states of oxoiron complexes-Reference-Cited by-同舟云学术

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Density functional approximations for consistent spin and oxidation states of oxoiron complexes

Published:2019-12-11 Issue:5 Volume:120 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Vlahovic Filip¹^ORCID,Gruden Maja²^ORCID,Stepanovic Stepan³^ORCID,Swart Marcel⁴⁵^ORCID

Affiliation:

1. Innovation center of the Faculty of ChemistryUniversity of Belgrade Belgrade Serbia

2. Faculty of ChemistryUniversity of Belgrade Belgrade Serbia

3. Department of ChemistryIChTM, University of Belgrade Belgrade Serbia

4. Institut de Química Computacional i Catàlisi and Departament de QuímicaUniversitat de Girona Girona Spain

5. ICREA Barcelona Spain

Funder

Departament d'Innovació, Universitats i Empresa, Generalitat de Catalunya

European Cooperation in Science and Technology

Ministerio de Economía y Competitividad

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26121

Reference112 articles.

1. Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusion of core electrons, and relativistic corrections

2. Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives

3. Computational Versus Experimental Spectroscopy for Transition Metals

4. Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide

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4. Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics;Journal of Chemical Theory and Computation;2022-05-18

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