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Chemistry

D-Index
56
Citations
37432
World Ranking
11427
National Ranking
3089

Research.com Recognitions

  • 1999 - Fellow of American Physical Society (APS) Citation For significantly enhancing the densityfunctionalbased predictive capabilities in molecular and cluster physics by unique developments, implementations and applications of novel computational algorithms

Overview

Mark R. Pederson is affiliated with The University of Texas at El Paso in the United States. Their research spans fields including Materials Science and Physics and Astronomy, with a primary focus on materials chemistry and related subfields.

The subfields of Pederson's work include:

  • Materials Chemistry
  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Inorganic Chemistry
  • Biophysics

Research topics frequently addressed involve:

  • Magnetism in coordination complexes
  • Advanced Chemical Physics Studies
  • Lanthanide and Transition Metal Complexes
  • Porphyrin and Phthalocyanine Chemistry
  • Organic and Molecular Conductors Research
  • Electron Spin Resonance Studies
  • Machine Learning in Materials Science

Among recent publications authored or co-authored by Pederson are:

  • "A Perspective on Sustainable Computational Chemistry Software Development and Integration", 2023, Journal of Chemical Theory and Computation
  • "Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes", 2023, Journal of Chemical Theory and Computation
  • "Symmetry breaking and self-interaction correction in the chromium atom and dimer", 2024, The Journal of Chemical Physics
  • "Downward quantum learning from element 118: Automated generation of Fermi-Löwdin orbitals for all atoms", 2023, The Journal of Chemical Physics
  • "Complex Fermi-Löwdin orbital self-interaction correction", 2022, The Journal of Chemical Physics

The most frequent publication venues for Pederson's work include:

  • The Journal of Chemical Physics
  • Applied Physics Letters
  • Physical Review B
  • arXiv (Cornell University)
  • Journal of Chemical Theory and Computation

Pederson's collaborative network involves co-authors with whom they have frequently published, including:

  • Kushantha P. K. Withanage
  • Zahra Hooshmand
  • Juan E. Peralta
  • Koblar Alan Jackson
  • Fhokrul Islam

In 1999, Pederson received the Fellow of American Physical Society (APS) award for contributions to improving density-functional predictive capabilities in molecular and cluster physics through unique computational developments and implementations.

Best Publications

  • Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.

    John P. Perdew;J. A. Chevary;S. H. Vosko;Koblar A. Jackson

  • Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation [Phys. Rev. B 46, 6671 (1992)]

    John P. Perdew;J. A. Chevary;S. H. Vosko;Koblar A. Jackson

  • Infrared intensities and Raman-scattering activities within density-functional theory

    Dirk Porezag;Mark R. Pederson

  • Nanocapillarity in fullerene tubules.

    Mark R. Pederson;Jeremy Q. Broughton

  • Accurate forces in a local-orbital approach to the local-density approximation.

    Koblar Jackson;Mark R. Pederson

  • Magnetic anisotropy barrier for spin tunneling in Mn 12 O 12 molecules

    M. R. Pederson;S. N. Khanna

  • Towards structure-property-function relationships for eumelanin

    Paul Meredith;Ben J. Powell;Jennifer Riesz;Stephen P. Nighswander-Rempel

  • Optimization of Gaussian basis sets for density-functional calculations

    Dirk Porezag;Mark R. Pederson

  • Local‐density Hartree–Fock theory of electronic states of molecules with self‐interaction correction

    Mark R. Pederson;Richard A. Heaton;Chun C. Lin

  • Designer magnetic superatoms

    J. Ulises Reveles;Peneé A. Clayborne;Arthur C. Reber;Shiv N. Khanna

  • Raman-active modes of a − GeSe 2 and a − GeS 2 : A first-principles study

    Koblar Jackson;Arlin Briley;Shau Grossman;Dirk V. Porezag

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

    Mark R. Pederson;Adrienn Ruzsinszky;John P. Perdew

  • Polarizabilities, charge states, and vibrational modes of isolated fullerene molecules.

    Mark R. Pederson;Andrew A. Quong

  • Density‐functional theory with self‐interaction correction: Application to the lithium moleculea)

    Mark R. Pederson;Richard A. Heaton;Chun C. Lin

  • Pseudoenergies for simulations on metallic systems.

    Mark R. Pederson;Koblar A. Jackson

  • Electron transport through molecular junctions

    Natalya A. Zimbovskaya;Natalya A. Zimbovskaya;Mark R. Pederson

  • Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules

    David C. Patton;Dirk V. Porezag;Mark R. Pederson

  • A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers

    B. J. Powell;T. Baruah;N. Bernstein;K. Brake

  • Magnetic transition in Mn n (n=2-8) clusters

    M. R. Pederson;F. Reuse;S. N. Khanna

  • Structure, stability, and vibrational properties of polymerized C60.

    Dirk Porezag;Mark R. Pederson;Th. Frauenheim;Th. Kohler

  • Kondo Resonances and Anomalous Gate Dependence in the Electrical Conductivity of Single-Molecule Transistors

    L H Yu;Z K Keane;Jacob W. Ciszek;L Cheng

Frequent Co-Authors

Jens Kortus
Jens Kortus TU Bergakademie Freiberg
Shiv N. Khanna
Shiv N. Khanna Virginia Commonwealth University
Warren E. Pickett
Warren E. Pickett University of California, Davis
Steven C. Erwin
Steven C. Erwin United States Naval Research Laboratory
Michael J. Mehl
Michael J. Mehl Duke University
John P. Perdew
John P. Perdew Tulane University
Paul Meredith
Paul Meredith Swansea University
Ross H. McKenzie
Ross H. McKenzie University of Queensland
Michael F. Crommie
Michael F. Crommie University of California, Berkeley
Efthimios Kaxiras
Efthimios Kaxiras Harvard University

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