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Enhancing density-functional theory for static correlation in large molecules

https://doi.org/10.1103/PhysRevA.110.L040802

Gibney, Daniel; Boyn, Jan-Niklas; Mazziotti, David_A (October 2024, Physical Review A)
Elucidating non-radiative decay in near-infrared lumiphores: Leveraging new design principles to develop a telecom band organic dye laser

https://doi.org/10.1016/j.chempr.2024.03.023

McNamara, Lauren E; Melnychuk, Christopher; Boyn, Jan-Niklas; Anferov, Sophie W; Mazziotti, David A; Schaller, Richard D; Anderson, John S (July 2024, Chem)

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Selective Cobalt-Mediated Formation of Hydrogen Peroxide from Water under Mild Conditions via Ligand Redox Non-Innocence

https://doi.org/10.1021/jacs.3c11032

Anferov, Sophie W.; Boyn, Jan-Niklas; Mazziotti, David A.; Anderson, John S. (March 2024, Journal of the American Chemical Society)

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Variable Peripheral Ligand Donation Tunes Electronic Structure and NIR II Emission in Tetrathiafulvalene Tetrathiolate Diradicaloids

https://doi.org/10.1021/jacs.4c04032

McNamara, Lauren E; Boyn, Jan-Niklas; Anferov, Sophie W; Filatov, Alexander S; Maloney, Miles W; Mazziotti, David A; Schaller, Richard D; Anderson, John S (June 2024, Journal of the American Chemical Society)

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Universal Generalization of Density Functional Theory for Static Correlation

https://doi.org/10.1103/physrevlett.131.243003

Gibney, Daniel; Boyn, Jan-Niklas; Mazziotti, David A (December 2023, Physical Review Letters)

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Origin of Weak Magnetic Coupling in a Dimanganese(II) Complex Bridged by the Tetrathiafulvalene-Tetrathiolate Radical

https://doi.org/10.1021/acs.inorgchem.3c02534

Lien, Chen-Yu; Boyn, Jan-Niklas; Anferov, Sophie W.; Mazziotti, David A.; Anderson, John S. (December 2023, Inorganic Chemistry)

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Tetrathiafulvalene-2,3,6,7-tetrathiolate linker redox-state elucidation via S K-edge X-ray absorption spectroscopy

https://doi.org/10.1039/d3cc02325g

Jiang, Ningxin; Boyn, Jan-Niklas; Ramanathan, Arun; La Pierre, Henry S.; Anderson, John S. (July 2023, Chemical Communications)

Sulfur K-edge XAS data provide a unique tool to examine oxidation states and covalency in electronically complex S-based ligands. We present sulfur K-edge X-ray absorption spectroscopy on a discrete redox-series of Ni-based tetrathiafulvalene tetrathiolate (TTFtt) complexes as well as on a 1D coordination polymer (CP), NiTTFtt. Experiment and theory suggest that Ni–S covalency decreases with oxidation which has implications for charge transport pathways.
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Comparison of Density-Matrix Corrections to Density Functional Theory

https://doi.org/10.1021/acs.jctc.2c00625

Gibney, Daniel; Boyn, Jan-Niklas; Mazziotti, David A. (November 2022, Journal of Chemical Theory and Computation)

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Resolving correlated states of benzyne with an error-mitigated contracted quantum eigensolver

https://doi.org/10.1103/PhysRevA.105.022405

Smart, Scott E.; Boyn, Jan-Niklas; Mazziotti, David A. (February 2022, Physical Review A)

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Bright, Modular, and Switchable Near-Infrared II Emission from Compact Tetrathiafulvalene-Based Diradicaloid Complexes

https://doi.org/10.1021/jacs.2c04976

McNamara, Lauren E.; Boyn, Jan-Niklas; Melnychuk, Christopher; Anferov, Sophie W.; Mazziotti, David A.; Schaller, Richard D.; Anderson, John S. (September 2022, Journal of the American Chemical Society)

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