Mark R. Pederson

The University of Texas at El Paso — United States

Physics and Astronomy · Physical Sciences

52h-index49.3kcitations362works2.12yr avg
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Research Topics

Advanced Chemical Physics Studies(109), Magnetism in coordination complexes(85), Fullerene Chemistry and Applications(48), Boron and Carbon Nanomaterials Research(48), Molecular Junctions and Nanostructures(41)

Publications362 total

Hybrid Diagonal Approximation in Time‐Dependent Auxiliary Density Functional Theory
Journal of Computational Chemistry·2025Open Access
Comment on “A re-examination of claims of aminoferrocene–graphene-based molecular magnets,” [Appl. Phys. Lett. <b>124</b>, 111903 (2024)]
Applied Physics Letters·2025
Water-induced entropy reduction and its impact on friction and hardness of alumina borate solid lubricant
Computational Materials Science·2025
Benchmarking an Angular-Dependent Potential for Uranium Nitride
SSRN Electronic Journal·2025Open Access
Do Uranium Isotopes in Carbonates Reveal Global Ocean Oxygenation During the Ediacaran Shuram Excursion? Insights from the Portfjeld Group, North Greenland
Abstracts with programs - Geological Society of America·2025
Electronic structure simulations in the cloud computing environment
The Journal of Chemical Physics·2024· 6 citedOpen Access
Noncollinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets
Physical review. B./Physical review. B·2024· 5 citedOpen Access
Symmetry breaking and self-interaction correction in the chromium atom and dimer
The Journal of Chemical Physics·2024· 9 citedOpen Access
Non-collinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets
arXiv (Cornell University)·2024Open Access
Erratum: “Room temperature colossal superparamagnetic order in aminoferrocene–graphene molecular magnets” [Appl. Phys. Lett. 122, 241903 (2023)]
Applied Physics Letters·2024· 1 citedOpen Access
Orbital dependent complications for close vs well-separated electrons in diradicals
The Journal of Chemical Physics·2023· 3 cited
Use of FLOSIC for understanding anion-solvent interactions
The Journal of Chemical Physics·2023· 8 citedOpen Access
A Perspective on Sustainable Computational Chemistry Software Development and Integration
Journal of Chemical Theory and Computation·2023· 39 citedOpen Access
Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes
Journal of Chemical Theory and Computation·2023· 10 citedOpen Access
Room temperature colossal superparamagnetic order in aminoferrocene–graphene molecular magnets
Applied Physics Letters·2023· 6 citedOpen Access
Electric control of spin states in frustrated triangular molecular magnets
Physical review. B./Physical review. B·2023· 10 citedOpen Access
Comparative Density Functional Theory Study of Magnetic Exchange Coupling in Di-nuclear Transition Metal Complexes
arXiv (Cornell University)·2023· 1 citedOpen Access
Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms
The Journal of Chemical Physics·2023· 7 citedOpen Access
Density Matrix Implementation of the Fermi–Löwdin Orbital Self-Interaction Correction Method
The Journal of Physical Chemistry A·2023· 5 citedOpen Access
Electric control of spin states in frustrated triangular molecular magnets
arXiv (Cornell University)·2022· 1 citedOpen Access
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Frequent Co-authors

Koblar Alan Jackson(12), D. Porezag(10), Tunna Baruah(7), John P. Perdew(4), Shiv N. Khanna(4), David C. Patton(4), Chun C. Lin(3), Andrew A. Quong(3), Thomas Frauenheim(3), Jens Kortus(3), J. A. Chevary(2), S. H. Vosko(2), Carlos Fiolhais(2), Paul Meredith(2), B. J. Powell(2), Richard A. Heaton(2), Arlin Briley(2), Noam Bernstein(2), C. Stephen Hellberg(2), Rajendra R. Zope(2)