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The Journal of Chemical Physics|January 22, 2018
Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis setsXing Zhang, Emily A CarterJournal of Chemical Theory and Computation|August 21, 2020
Revisiting Competing Paths in Electrochemical CO2 Reduction on Copper via Embedded Correlated Wavefunction TheoryQing Zhao, Emily A CarterThe Journal of Chemical Physics|July 21, 2025
Embedded random phase approximation for magnetic systems: H2 dissociative adsorption on Fe(110)Ziyang Wei, Emily A CarterJournal of the American Chemical Society|August 9, 2019
Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper NanoparticlesJunwei Lucas Bao, Emily A CarterThe Journal of Chemical Physics|December 9, 2024
Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulationsJan-Niklas Boyn, Emily A CarterChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|January 9, 2009
The effect of platinum on diffusion kinetics in beta-NiAl: implications for thermal barrier coating lifetimesKristen A Marino, Emily A CarterJournal of the American Chemical Society|April 25, 2012
Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2John A Keith, Emily A CarterACS Nano|August 9, 2019
Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction TheoryJunwei Lucas Bao, Emily A CarterJournal of the American Chemical Society|September 6, 2023
Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics SimulationsJan-Niklas Boyn, Emily A CarterThe Journal of Physical Chemistry. B|October 22, 2013
First-principles predictions of the structure, stability, and photocatalytic potential of Cu2O surfacesLeah Isseroff Bendavid, Emily A CarterPageof 334