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Electronic Perturbation and Magnetic Exchange Coupling in Reduced Transition Metal Dimers: A Broken-Symmetry Approach

https://doi.org/10.2139/ssrn.6991676
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Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco
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Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes
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Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives
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Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods
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Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations
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A Criterion for the Anisotropy Barrier in Single-Molecule Magnets
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X.alpha.-SW calculations of the electronic structure and magnetic properties of weakly coupled transition-metal clusters. The [Cu2Cl6]2- dimers
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Ab initio direct calculation of the singlet-triplet separation in cupric acetate hydrate dimer
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Magnetic exchange in transition metal complexes. 12. Calculation of cluster exchange coupling constants with the X.alpha.-scattered wave method
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Evidence for Single-Chain Magnet Behavior in a Mn III −Ni II Chain Designed with High Spin Magnetic Units: A Route to High Temperature Metastable Magnets
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A Dinuclear Cobalt Complex Featuring Unprecedented Anodic and Cathodic Redox Switches for Single-Molecule Magnet Activity
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An Azophenine Radical-Bridged Fe 2 Single-Molecule Magnet with Record Magnetic Exchange Coupling
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Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT
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Magnetic bistability in a metal-ion cluster
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Molecular magnetic hysteresis at 60 kelvin in dysprosocenium
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Electronic structure of mononuclear and radical-bridged dinuclear cobalt(II) single-molecule magnets
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Contrasting single-molecule magnet behaviour in dysprosium and terbium bis(stannolediide) complexes
inferredcites →https://doi.org/10.1039/d3cp00697bopenalex-snapshot
Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT
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The role of the radical tetrazine bridging ligand in spin-only magnetic coupling in complex dimers
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Construction of high-performance single-molecule magnets with a high-axiality coordination environment surrounding a lanthanide spin center based on macrocyclic ligands
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Magnetic dynamics and exchange coupling in dinuclear lanthanide complexes bridged by naphthoquinone and anthraquinone radicals
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Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
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Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
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Valence bond description of antiferromagnetic coupling in transition metal dimers
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Molecular Nanomagnets
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