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M

Mark R. Pederson

University of Texas at El Paso

52H-index
363Paper Count
4.9WCitation Count
Published Papers 44
Publication Date
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Local Spin Density Approximation Strongly Improved by a Better-Informed Local Scaling of Its Self-Interaction Correction
errJournal of Chemical Theory and Computation
IF5.5
err2026-05-29
err0
errOAAI
errChandra Shahi; Rohan Maniar; Jinliang Ning; Raj K. Sah; Mark R. Pederson; Adrienn Ruzsinszky; Juan E. Peralta; Koblar A. Jackson; John P. Perdew
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Nuclear Spin–Spin Coupling Constants from Auxiliary Density Functional Theory
errJournal of Chemical Theory and Computation
IF5.5
err2026-03-30
err0
PREAI
errBernardo Zuniga-Gutierrez; Luis G. Cota; Jesús N. Pedroza-Montero; Mark R. Pederson; Andreas M. Köster
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errSave
Restoring Symmetry and Enhancing Exchange via Chiral Molecular-Magnetic Hexagons
errJournal of Physical Chemistry A
IF2.8
err2026-02-01
err0
errOAAI
errPederson, Mark R.; Hooshmand, Zahra; Zhang, Difan; Islam, M. F.; Withanage, Kushantha P. K.
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Hybrid Diagonal Approximation in Time-Dependent Auxiliary Density Functional Theory
errJournal of Computational Chemistry
IF4.8
err2025-09-02
err0
errOAAI
errKevin O. Pérez-Becerra; Jesús N. Pedroza-Montero; Mark R. Pederson; Luis I. Hernández-Segura; Andreas M. Köster
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errSave
Comment on A re-examination of claims of aminoferrocene-graphene-based molecular magnets, [Appl. Phys. Lett. 124, 111903 (2024)]
errAPPLIED PHYSICS LETTERS
IF3.6
err2025-04-01
err0
PREAI
errPederson, Mark R.; Getahun, Yohannes; Manciu, Felicia S.; El-Gendy, Ahmed A.
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Water-induced entropy reduction and its impact on friction and hardness of alumina borate solid lubricant
errCOMPUTATIONAL MATERIALS SCIENCE
IF3.3
err2025-03-01
err0
PREAI
errKim, Sung-Yup; Wilson, Nicholas J.; Pederson, Mark R.; Kim, Eunja
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errSave
Electronic structure simulations in the cloud computing environment
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-10-21
err1
errOAAI
errBylaska, Eric J.; Panyala, Ajay; Bauman, Nicholas P.; Peng, Bo; Pathak, Himadri; Mejia-Rodriguez, Daniel; Govind, Niranjan; Williams-Young, David B.; Apra, Edoardo; Bagusetty, Abhishek; Mutlu, Erdal; Jackson, Koblar A.; Baruah, Tunna; Yamamoto, Yoh; Pederson, Mark R.; Withanage, Kushantha P. K.; Pedroza-Montero, Jesus N.; Bilbrey, Jenna A.; Choudhury, Sutanay; Firoz, Jesun; Herman, Kristina M.; Xantheas, Sotiris S.; Rigor, Paul; Vila, Fernando D.; Rehr, John J.; Fung, Mimi; Grofe, Adam; Johnston, Conrad; Baker, Nathan; Kaneko, Ken; Liu, Hongbin; Kowalski, Karol
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Noncollinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets
errPHYSICAL REVIEW B
IF3.7
err2024-06-04
err1
errOAAI
errIslam, M. F.; Withanage, Kushantha P. K.; Canali, C. M.; Pederson, Mark R.
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errSave
Symmetry breaking and self-interaction correction in the chromium atom and dimer
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-04-08
err6
errOAAI
errManiar, Rohan; Withanage, Kushantha P. K.; Shahi, Chandra; Kaplan, Aaron D.; Perdew, John P.; Pederson, Mark R.
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errSave
Orbital dependent complications for close vs well-separated electrons in diradicals
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-12-20
err3
PREAI
errHooshmand, Zahra; Bravo Flores, Jose Gustavo; Pederson, Mark R.
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errSave
Use of FLOSIC for understanding anion-solvent interactions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-10-20
err6
errOAAI
errPederson, Mark R.; Withanage, Kushantha P. K.; Hooshmand, Zahra; Johnson, Alex I.; Baruah, Tunna; Yamamoto, Yoh; Zope, Rajendra R.; Kao, Der-You; Shukla, Priyanka B.; Johnson, J. Karl; Peralta, Juan E.; Jackson, Koblar A.
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errSave
A Perspective on Sustainable Computational Chemistry Software Development and Integration
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-09-28
err22
errOAAI
errDi Felice, Rosa; Mayes, Maricris L.; Richard, Ryan M.; Williams-Young, David B.; Chan, Garnet Kin-Lic; de Jong, Wibe A.; Govind, Niranjan; Head-Gordon, Martin; Hermes, Matthew R.; Kowalski, Karol; Li, Xiaosong; Lischka, Hans; Mueller, Karl T.; Mutlu, Erdal; Niklasson, Anders M. N.; Pederson, Mark R.; Peng, Bo; Shepard, Ron; Valeev, Edward F.; van Schilfgaarde, Mark; Vlaisavljevich, Bess; Windus, Theresa L.; Xantheas, Sotiris S.; Zhang, Xing; Zimmerman, Paul M.
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Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-08-15
err4
errOAAI
errFitzhugh, Henry C. C.; Furness, James W. W.; Pederson, Mark R. R.; Peralta, Juan E. E.; Sun, Jianwei
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errSave
Room temperature colossal superparamagnetic order in aminoferrocene-graphene molecular magnets
errAPPLIED PHYSICS LETTERS
IF3.6
err2023-06-12
err3
PREAI
errGetahun, Yohannes W.; Manciu, Felicia S.; Pederson, Mark R.; El-Gendy, Ahmed A.
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errSave
Electric control of spin states in frustrated triangular molecular magnets
errPHYSICAL REVIEW B
IF3.7
err2023-06-02
err4
errOAAI
errNossa, J. F.; Islam, M. F.; Pederson, Mark R.; Canali, C. M.
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errSave
Downward quantum learning from element 118: Automated generation of Fermi-Lowdin orbitals for all atoms
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-02-22
err6
errOAAI
errPederson, Mark R.; Johnson, Alexander I.; Withanage, Kushantha P. K.; Dolma, Sherab; Flores, Gustavo Bravo; Hooshmand, Zahra; Khandal, Kusal; Lasode, Peter O.; Baruah, Tunna; Jackson, Koblar A.
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errSave
Complex Fermi-Lowdin orbital self-interaction correction
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-06-17
err6
errOAAI
errWithanage, Kushantha P. K.; Jackson, Koblar A.; Pederson, Mark R.
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errSave
Electronic control of strong magnetic anisotropy in Co-based single-molecule magnets
errPHYSICAL REVIEW B
IF3.7
err2021-10-14
err5
PREAI
errHooshmand, Zahra; Yu, Jie-Xiang; Cheng, Hai-Ping; Pederson, Mark R.
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errSave
Self-interaction correction in water-ion clusters
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-03-02
err25
errOAAI
errWagle, Kamal; Santra, Biswajit; Bhattarai, Puskar; Shahi, Chandra; Pederson, Mark R.; Jackson, Koblar A.; Perdew, John P.
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A multiferroic molecular magnetic qubit
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-11-04
err12
errOAAI
errJohnson, Alexander I.; Islam, Fhokrul; Canali, C. M.; Pederson, Mark R.
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errSave

Research Directions

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Co-authors
Cooperation Journals
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Martin Head‐Gordon
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J
John P. Perdew
H-index: 113 · Papers: 552
Y
Yongfeng Hu
H-index: 97 · Papers: 765
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Michael F. Crommie
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