ArticleJournal of chemical theory and computation2013
On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory.
Article in Journal of chemical theory and computation, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Prediction ofInternational journal of molecular sciences · 2025Article
- An Open-Shell FeJournal of the American Chemical Society · 2025Article
- FeNJACS Au · 2024Article
- A Remarkably Unsymmetric Hexairon Core Embraced by Two High-Symmetry Tripodal Oligo-α-pyridylamido Ligands.Inorganic chemistry · 2023Article
- Molecular Engineering to Tune Functionality: The Case of Cl-Substituted [Fe(terpy)Inorganic chemistry · 2023Article
- Thermally Induced Solid-Phase Quasi-Intramolecular Redox Reactions of [Hexakis(urea-Inorganic chemistry · 2022Article
- A Reactive, Photogenerated High-Spin (Journal of the American Chemical Society · 2021Article
- AccurateJournal of chemical theory and computation · 2021Article
- Proton-Coupled Electron-Transfer Reactivity Controls Iron versus Sulfur Oxidation in Nonheme Iron-Thiolate Complexes.Inorganic chemistry · 2021Article
- Iron-catalysed synthesis and chemical recycling of telechelic 1,3-enchained oligocyclobutanes.Nature chemistry · 2021Article
- The Spectroscopy of Nitrogenases.Chemical reviews · 2020Review
- Epoxidation Catalyzed by the Nonheme Iron(II)- and 2-Oxoglutarate-Dependent Oxygenase, AsqJ: Mechanistic Elucidation of Oxygen Atom Transfer by a Ferryl Intermediate.Journal of the American Chemical Society · 2020Article
- Activation of Dioxygen by a Mononuclear Nonheme Iron Complex: Sequential Peroxo, Oxo, and Hydroxo Intermediates.Journal of the American Chemical Society · 2019Article
- Mononuclear, Nonheme, High-Spin {FeNO}Inorganic chemistry · 2019Article
- A Mononuclear, Nonheme FeJournal of the American Chemical Society · 2019Article
- Structures, Spectroscopic Properties, and Dioxygen Reactivity of 5- and 6-Coordinate Nonheme Iron(II) Complexes: A Combined Enzyme/Model Study of Thiol Dioxygenases.Journal of the American Chemical Society · 2018Article
- A Nonheme Sulfur-Ligated {FeNO}Angewandte Chemie (International ed. in English) · 2018Article
- Density Functional Calculations for Prediction ofACS omega · 2017Article
- Mono- and binuclear non-heme iron chemistry from a theoretical perspective.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2016Review
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The performance of six frequently used density functional theory (DFT) methods (RPBE, OLYP, TPSS, B3LYP, B3LYP*, and TPSSh) in the prediction of Mössbauer isomer shifts(
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