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The Journal of Chemical Physics|December 17, 2015
Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximationT Hahn, S Liebing, J Kortus, et al.The Journal of Chemical Physics|April 17, 2015
Communication: practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N(2/3)) storageMark R PedersonThe Journal of Chemical Physics|February 16, 2015
Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atomsMark R PedersonPhysical Chemistry Chemical Physics : PCCP|September 30, 2020
Electromagnetic control of spin ordered Mn3 qubits: a density functional studyZahra Hooshmand, Mark R PedersonJournal of Chemical Theory and Computation|November 27, 2015
DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60 Molecular TriadTunna Baruah, Mark R PedersonThe Journal of Chemical Physics|November 10, 2006
Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triadTunna Baruah, Mark R PedersonPhysical Review Letters|August 23, 2002
Fourth-order magnetic anisotropy and tunnel splittings in Mn(12) from spin-orbit-vibron interactionsMark R Pederson, Noam Bernstein, Jens KortusJournal of Computational Chemistry|July 4, 2019
Magnetic Signatures of Hydroxyl- and Water-Terminated Neutral and Tetra-Anionic Mn12 -AcetateJavaria Batool, Torsten Hahn, Mark R PedersonThe Journal of Chemical Physics|August 13, 2005
Density-functional study of two Fe4-based single-molecule magnetsJordi Ribas-Arino, Tunna Baruah, Mark R PedersonThe Journal of Chemical Physics|April 5, 2014
Communication: self-interaction correction with unitary invariance in density functional theoryMark R Pederson, Adrienn Ruzsinszky, John P PerdewPageof 73