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The 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 CarterThe Journal of Physical Chemistry. A|March 17, 2009
Bonding and adhesion at the SiC/Fe interfaceDonald F Johnson, Emily A CarterThe Journal of Chemical Physics|February 23, 2010
Cholesky decomposition within local multireference singles and doubles configuration interactionTsz S Chwee, Emily A CarterLangmuir : the ACS Journal of Surfaces and Colloids|May 26, 2017
Theoretical Determination of Band Edge Alignments at the Water-CuInS2(112) Semiconductor InterfaceThomas P Senftle, Emily A CarterJournal of Chemical Theory and Computation|November 26, 2015
Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl RadicalsJohn A Keith, Emily A CarterPageof 20