ArticleThe journal of physical chemistry. A2021
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)
Article in The journal of physical chemistry. A, 2021. 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.
- Selecting Optimal Unrestricted Hartree-Fock Trial Wave Functions for Phaseless Auxiliary-Field Quantum Monte Carlo: Accuracy and Limitations in Modeling Three Iron-Sulfur Clusters.Journal of chemical theory and computation · 2026Article
- Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces.Journal of chemical theory and computation · 2026Article
- Spin-Adapted Restricted Open-Shell Hartree-Fock and Its Dynamic Correlation Extension.Journal of chemical theory and computation · 2026Article
- Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians.Journal of chemical theory and computation · 2025Article
- A Genetic Algorithm Approach for Compact Wave Function Representations in Spin-Adapted Bases.Journal of chemical theory and computation · 2025Article
- Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree-Fock Theory.Journal of chemical theory and computation · 2025Article
- Effective Hamiltonians from Spin-Adapted Configuration Interaction.Journal of chemical theory and computation · 2025Article
- Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method.Journal of chemical theory and computation · 2024Article
- The energy landscape of magnetic materials.npj computational materials · 2024Article
- Exploiting Locality in Full Configuration Interaction Quantum Monte Carlo for Fast Excitation Generation.Journal of chemical theory and computation · 2023Article
- The OpenMolcasJournal of chemical theory and computation · 2023Article
- Magnetic Interactions in a [Co(II)Journal of chemical theory and computation · 2023Article
- Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations.Journal of chemical theory and computation · 2023Review
- Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach.Journal of chemical theory and computation · 2023Article
- Localized Quantum Chemistry on Quantum Computers.Journal of chemical theory and computation · 2022Article
- Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach.The journal of physical chemistry. A · 2022Article
- Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron-Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco.Journal of chemical theory and computation · 2022Article
- Stochastic Generalized Active Space Self-Consistent Field: Theory and Application.Journal of chemical theory and computation · 2022Article
- Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron-Sulfur Clusters.Journal of chemical theory and computation · 2021Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Polynuclear transition-metal (PNTM) clusters owe their catalytic activity to numerous energetically low-lying spin states and stable oxidation states. The characterization of their electronic structure represents one of the greatest challenges of modern chemistry. We propose a theoretical framework that enables the resolution of targeted electronic states with ease and apply it to two [Fe(III)
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