Mark R Pederson

12PUBLICATIONS
55CO-AUTHORS
Theoretical quantum chemistryNonlinear optics and spectroscopySupramolecular chemistryComputational chemistryCondensed matter modelling and density functional theory
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Publications (12)

|May 29, 2026
Local Spin Density Approximation Strongly Improved by a Better-Informed Local Scaling of Its Self-Interaction Correction.

|Apr 08, 2026
Atom-specific vibrational analysis reveals labile bonds in linear and branched PFOA molecules.

Jesús N Pedroza-Montero, Kushantha P K Withanage, Anri Karanovich

|Mar 30, 2026
Nuclear Spin-Spin Coupling Constants from Auxiliary Density Functional Theory.

Bernardo Zuniga-Gutierrez, Luis G Cota, Jesús N Pedroza-Montero

|Feb 20, 2026
Noniterative Fermi-Löwdin Orbitals for Self-Interaction Correction.

Juan E Peralta, Koblar A Jackson, Mark R Pederson

|Feb 19, 2026
Restoring Symmetry and Enhancing Exchange via Chiral Molecular-Magnetic Hexagons.

Mark R Pederson, Zahra Hooshmand, Difan Zhang

|Oct 21, 2024
Electronic structure simulations in the cloud computing environment.

Eric J Bylaska, Ajay Panyala, Nicholas P Bauman

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Frequent Collaborators

7 joint publications

Koblar A Jackson

5 joint publications

Kushantha P K Withanage

4 joint publications

Tunna Baruah

3 joint publications

Zahra Hooshmand