ArticleJournal of chemical theory and computation2024
Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Data-Driven Learning of Optimal Position-Dependent Exact-Exchange Energy Density Mixing for Improved Density Functionals.The journal of physical chemistry. A · 2026Review
- Local-Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong-Correlation Model.Journal of computational chemistry · 2026Article
- Accurate Calculation of Electron Paramagnetic Resonance Parameters for Molybdenum Compounds.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Comparative quantum chemical analysis of dexamethasone and hydrocortisone: electronic structure, and reactivity indices using DFT.Journal of molecular modeling · 2025Article
- "Beyond-Zero-Sum" Range-Separated Local Hybrid Functional with Improved Dynamical Correlation.Journal of chemical theory and computation · 2025Article
- The Fluoride Ion Affinity Revisited: Do We Need the Anchor-Point Approach?Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density.Accounts of chemical research · 2024Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A small set of mononuclear manganese complexes evaluated previously for their Mn hyperfine couplings (HFCs) has been analyzed using density functionals based on the exact-exchange energy density─in particular, the spin symmetry breaking (SSB) found previously when using hybrid functionals. Employing various strong-correlation corrected local hybrids (scLHs) and strong-correlation corrected range-separated local hybrids (scRSLHs) with or without additional corrections to their local mixing functions (LMFs) to mitigate delocalization errors (DE), the SSB and the associated dipolar HFCs of [Mn(CN)
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Registered trials
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