Author

Emily A. Carter

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Open access Oct 2026

How Surface Vacancies Alter Electrocatalytic CO2 Reduction Pathways on Cu(111): Insights from Embedded Correlated Wavefunction Theory

Point defects modify the local coordination environment of crystalline surfaces, creating distinct morphological features accessible to reaction intermediates during catalysis. Here we investigate how surface vacancies on a Cu(111) electrode influence the thermodynamics of primary electrochemical CO2 reduction interm...

V. Sharma, J. M. Martirez, E. Carter · Journal of Physical Chemistr... · 0 citations

Open access Aug 2026

Plasmon-Driven Charge Transfer Aids Selective Nonthermal Vibrational Excitation in Nitrobenzenethiol on Silver Nanoparticles: Insights from Embedded Correlated Wavefunction Calculations.

In plasmonic photocatalysis, a commonly invoked reaction enhancement mechanism is the excitation of a metal-to-molecule charge transfer state, resulting in transient-ion formation. Once accessed, a transient-ion state leads to changes in the molecular geometry that can leave the molecule in a highly vibrationally excit...

Phillips Hutchison, J. M. Martirez, Emily A. Carter · ACS Nano · 1 citation

Open access Sep 2026

A Divide-and-Conquer Embedded Correlated Wavefunction Transfer Learning Approach for Chemically Accurate Condensed-Phase Interatomic Potentials: Liquid Water as a Test Case

A divide-and-conquer formulation of ECW-TL that partitions the system into embedded subsystems, enabling correlated-wavefunction corrections to be learned throughout the entire simulation cell, suggesting that divide-and-conquer ECW-TL provides a promising, scalable route toward accurate simulations of complex condense...

Xue-Zhi Bian, E. Carter · Journal of Physical Chemistr... · 0 citations