Sarah Elhajj

6PUBLICATIONS
11CO-AUTHORS
Molecular and organic electronicsElectronic and magnetic properties of condensed matter; superconductivityOptical properties of materialsPhotochemistryRadiation and matter
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Publications (6)

|Aug 31, 2026
Toward Relative Redox Potential Predictions in Flavoproteins: Treatment of a Charge-Changing Mutation in Alchemical Free Energy Simulations.

|Apr 29, 2026
When Do Band Gap Calculations Agree with Experiments in Monolayer-Protected Cu14 and Au20 Atomically Precise Nanoclusters? A (TD)-DFT Comparison of HOMO-LUMO, Fundamental, Optical, and Electrochemical Energy Gaps.

|Jan 29, 2026
Measurement and Control of Crossed Potentials in a Flavoprotein.

Benjamin J Jones, Sarah Elhajj, Brett Haynes

|Sep 15, 2025
An automated QM/MM average protein electrostatic configuration approach for flavoproteins: APEC-F 2.0.

Sarah Elhajj, Jacopo D'Ascenzi, Stephen O Ajagbe

|Jul 06, 2024
First and Second Reductions in an Aprotic Solvent: Comparing Computational and Experimental One-Electron Reduction Potentials for 345 Quinones.

Sarah Elhajj, Samer Gozem

|Jun 20, 2024
Kinetic Isotope Effects and the Mechanism of CO2 Insertion into the Metal-Hydride Bond of fac-(bpy)Re(CO)3H.

Mariam Barakat, Sarah Elhajj, Riyad Yazji

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Frequent Collaborators

5 joint publications

Samer Gozem

2 joint publications

Massimo Olivucci

1 joint publications

Alexander J M Miller

1 joint publications

Faraj Hasanayn