Articles with public access mandates - Mark R PedersonLearn more
Not available anywhere: 4
Self-interaction corrections within the Fermi-orbital-based formalism
MR Pederson, T Baruah
Advances In Atomic, Molecular, and Optical Physics 64, 153-180, 2015
Mandates: US Department of Energy
Use of Löwdin orthogonalised Fermi orbitals for self-interaction corrections in an iron porphyrin
D Kao, MR Pederson
Molecular Physics 115 (5), 552-559, 2017
Mandates: US Department of Defense
Symmetry Breaking within Fermi–Löwdin Orbital Self-Interaction Corrected Density Functional Theory
T Hahn, S Schwalbe, J Kortus, MR Pederson
Journal of Chemical Theory and Computation 13 (12), 5823-5828, 2017
Mandates: US Department of Defense, German Research Foundation
Electronic transport as a driver for self-interaction-corrected methods
A Pertsova, CM Canali, MR Pederson, I Rungger, S Sanvito
Advances in atomic, molecular, and optical physics 64, 29-86, 2015
Mandates: Swedish Research Council, European Commission
Available somewhere: 24
Full self-consistency in the Fermi-orbital self-interaction correction
Z Yang, MR Pederson, JP Perdew
Physical Review A 95 (5), 052505, 2017
Mandates: US National Science Foundation, US Department of Defense
Density functional studies of molecular magnets
AV Postnikov, J Kortus, MR Pederson
physica status solidi (b) 243 (11), 2533-2572, 2006
Mandates: German Research Foundation
First-principles study of spin-electric coupling in a single molecular magnet
MF Islam, JF Nossa, CM Canali, M Pederson
Physical Review B—Condensed Matter and Materials Physics 82 (15), 155446, 2010
Mandates: Swedish Research Council
Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules
MR Pederson, T Baruah, D Kao, L Basurto
The Journal of chemical physics 144 (16), 2016
Mandates: US National Science Foundation, US Department of Energy
Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation
T Hahn, S Liebing, J Kortus, MR Pederson
The Journal of chemical physics 143 (22), 2015
Mandates: German Research Foundation
First-principles studies of spin-orbit and Dzyaloshinskii-Moriya interactions in the {Cu} single-molecule magnet
JF Nossa, MF Islam, CM Canali, MR Pederson
Physical Review B—Condensed Matter and Materials Physics 85 (8), 085427, 2012
Mandates: Swedish Research Council
Electric control of a Fe single-molecule magnet in a single-electron transistor
JF Nossa, MF Islam, CM Canali, MR Pederson
Physical Review B 88 (22), 224423, 2013
Mandates: Swedish Research Council
Theory of Tunneling Spectroscopy in a Single-Electron Transistor <?format ?>by Density-Functional Theory Methods
Ł Michalak, CM Canali, MR Pederson, M Paulsson, VG Benza
Physical review letters 104 (1), 017202, 2010
Mandates: Swedish Research Council
Self-interaction correction in water–ion clusters
K Wagle, B Santra, P Bhattarai, C Shahi, MR Pederson, KA Jackson, ...
The Journal of Chemical Physics 154 (9), 2021
Mandates: US National Science Foundation, US Department of Energy, US Department of …
The role of self-interaction corrections, vibrations, and spin-orbit in determining the ground spin state in a simple heme
D Kao, MR Pederson, T Hahn, T Baruah, S Liebing, J Kortus
Magnetochemistry 3 (4), 31, 2017
Mandates: US National Science Foundation, US Department of Energy, US Department of …
A perspective on sustainable computational chemistry software development and integration
R Di Felice, ML Mayes, RM Richard, DB Williams-Young, GKL Chan, ...
Journal of chemical theory and computation 19 (20), 7056-7076, 2023
Mandates: US Department of Energy
A multiferroic molecular magnetic qubit
AI Johnson, F Islam, CM Canali, MR Pederson
The Journal of chemical physics 151 (17), 2019
Mandates: Swedish Research Council
Magnetic Signatures of Hydroxyl‐ and Water‐Terminated Neutral and Tetra‐Anionic Mn12‐Acetate
J Batool, T Hahn, MR Pederson
Journal of Computational Chemistry 40 (26), 2301-2308, 2019
Mandates: US Department of Defense, German Research Foundation
Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms
MR Pederson, AI Johnson, KPK Withanage, S Dolma, GB Flores, ...
The Journal of Chemical Physics 158 (8), 2023
Mandates: US Department of Energy
Complex Fermi–Löwdin orbital self-interaction correction
KPK Withanage, KA Jackson, MR Pederson
The Journal of Chemical Physics 156 (23), 2022
Mandates: US Department of Energy
Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method
DB Nguyen, MR Pederson, JP Perdew, KA Jackson, JE Peralta
Chemical Physics Letters 780, 138952, 2021
Mandates: US Department of Energy
Publication and funding information is determined automatically by a computer program