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Self-interaction correction in water–ion clusters

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094302-094302

2021

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Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064112-064112

Pederson, Mark R

2015

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Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes

Journal of chemical theory and computation, 2023-09, Vol.19 (17), p.5760-5772

2023

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Towards structure–property–function relationships for eumelanin

Soft matter, 2006, Vol.2 (1), p.37-44

2006

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DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60 Molecular Triad

Journal of chemical theory and computation, 2009-04, Vol.5 (4), p.834-843

2009

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Electromagnetic control of spin ordered Mn 3 qubits: a density functional study

Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (47), p.27547-27553

2020

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The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme

Magnetochemistry, 2017-12, Vol.3 (4), p.31

2017

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Electron transport through molecular junctions

Physics reports, 2011-12, Vol.509 (1), p.1-87

2011

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Magnetic Signatures of Hydroxyl- and Water-Terminated Neutral and Tetra-Anionic Mn 12 -Acetate

Journal of computational chemistry, 2019-10, Vol.40 (26), p.2301-2308

2019

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Electronic control of strong magnetic anisotropy in Co-based single-molecule magnets

Physical review. B, 2021-10, Vol.104 (13), p.1, Article 134411

2021

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Density functional studies of molecular magnets

Physica Status Solidi (b), 2006-09, Vol.243 (11), p.2533-2572

2006

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Orbital dependent complications for close vs well-separated electrons in diradicals

The Journal of chemical physics, 2023-12, Vol.159 (23)

2023

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Communication: self-interaction correction with unitary invariance in density functional theory

The Journal of chemical physics, 2014-03, Vol.140 (12), p.121103-121103

2014

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Tuning molecule-mediated spin coupling in bottom-up-fabricated vanadium-tetracyanoethylene nanostructures

Physical review letters, 2009-08, Vol.103 (8), p.087205-087205, Article 087205

2009

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Electromagnetic control of spin ordered Mn3 qubits: a density functional study

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (47), p.27547-27553

2020

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Magnetic Signatures of Hydroxyl‐ and Water‐Terminated Neutral and Tetra‐Anionic Mn12‐Acetate

Journal of computational chemistry, 2019-10, Vol.40 (26), p.2301-2308

2019

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Density Matrix Implementation of the Fermi-Löwdin Orbital Self-Interaction Correction Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-01, Vol.127 (2), p.527-534

2023

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Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad

The Journal of chemical physics, 2006-10, Vol.125 (16), p.164706-164706

2006

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Erratum: “Room temperature colossal superparamagnetic order in aminoferrocene–graphene molecular magnets” [Appl. Phys. Lett. 122, 241903 (2023)]

Applied physics letters, 2024-02, Vol.124 (6)

2024

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Room temperature colossal superparamagnetic order in aminoferrocene–graphene molecular magnets

Applied physics letters, 2023-06, Vol.122 (24)

2023

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Complex Fermi–Löwdin orbital self-interaction correction

The Journal of chemical physics, 2022-06, Vol.156 (23), p.231103-231103

2022

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Symmetry breaking and self-interaction correction in the chromium atom and dimer

The Journal of chemical physics, 2024-04, Vol.160 (14)

2024

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Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

The Journal of chemical physics, 2015-12, Vol.143 (22), p.224104-224104

2015

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Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules

The Journal of chemical physics, 2016-04, Vol.144 (16), p.164117-164117

2016

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Communication: practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N(2/3)) storage

The Journal of chemical physics, 2015-04, Vol.142 (14), p.141102-141102

Pederson, Mark R

2015

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Self-interaction correction in water–ion clusters

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes

Towards structure–property–function relationships for eumelanin

DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60 Molecular Triad

Electromagnetic control of spin ordered Mn 3 qubits: a density functional study

The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme

Electron transport through molecular junctions

Magnetic Signatures of Hydroxyl- and Water-Terminated Neutral and Tetra-Anionic Mn 12 -Acetate

Electronic control of strong magnetic anisotropy in Co-based single-molecule magnets

Density functional studies of molecular magnets

Orbital dependent complications for close vs well-separated electrons in diradicals

Communication: self-interaction correction with unitary invariance in density functional theory

Tuning molecule-mediated spin coupling in bottom-up-fabricated vanadium-tetracyanoethylene nanostructures

Electromagnetic control of spin ordered Mn3 qubits: a density functional study

Magnetic Signatures of Hydroxyl‐ and Water‐Terminated Neutral and Tetra‐Anionic Mn12‐Acetate

Density Matrix Implementation of the Fermi-Löwdin Orbital Self-Interaction Correction Method

Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad

Erratum: “Room temperature colossal superparamagnetic order in aminoferrocene–graphene molecular magnets” [Appl. Phys. Lett. 122, 241903 (2023)]

Room temperature colossal superparamagnetic order in aminoferrocene–graphene molecular magnets

Complex Fermi–Löwdin orbital self-interaction correction

Symmetry breaking and self-interaction correction in the chromium atom and dimer

Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules

Communication: practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N(2/3)) storage

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