Publications by authors named "Emily A Carter"

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Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density.
Ziyang Wei, Jan-Niklas Boyn, John Mark P Martirez, Emily A Carter

J Chem Theory Comput· August 2025

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Embedded random phase approximation for magnetic systems: H2 dissociative adsorption on Fe(110).
Ziyang Wei, Emily A Carter

J Chem Phys· July 2025

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Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations.
Jan-Niklas Boyn, Emily A Carter

J Chem Phys· December 2024

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An autonomous implantable device for the prevention of death from opioid overdose.
Joanna L Ciatti, Abraham Vázquez-Guardado, Victoria E Brings, Jihun Park, Brian Ruyle, Emily A Carter

Sci Adv· October 2024

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Our Role in Solving Global Challenges: An Opinion.
Emily A Carter

J Am Chem Soc· August 2024

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Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions.
Xuelan Wen, Jan-Niklas Boyn, John Mark P Martirez, Qing Zhao, Emily A Carter

J Chem Theory Comput· July 2024

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An Autonomous Implantable Device for the Prevention of Death from Opioid Overdose.
Joanna L Ciatti, Abraham Vazquez-Guardado, Victoria E Brings, Jihun Park, Brian Ruyle, Emily A Carter

bioRxiv· July 2024

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Strongly facet-dependent activity of iron-doped β-nickel oxyhydroxide for the oxygen evolution reaction.
Ananth Govind Rajan, John Mark P Martirez, Emily A Carter

Phys Chem Chem Phys· May 2024

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Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations.
Jan-Niklas Boyn, Emily A Carter

J Phys Chem B· December 2023

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Minimizing the impacts of the ammonia economy on the nitrogen cycle and climate.
Matteo B Bertagni, Robert H Socolow, John Mark P Martirez, Emily A Carter, Chris Greig

Proc Natl Acad Sci U S A· November 2023

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Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplar.
Ziyang Wei, John Mark P Martirez, Emily A Carter

J Chem Phys· November 2023

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Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations.
Jan-Niklas Boyn, Emily A Carter

J Am Chem Soc· September 2023

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Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in Water.
John Mark P Martirez, Emily A Carter

J Am Chem Soc· June 2023

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A Tribute to Michael R. Berman.
Emily A Carter, Mark A Johnson, Stephen R Leone

J Phys Chem A· June 2023

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A Tribute to Michael R. Berman.
Emily A Carter, Mark A Johnson, Stephen R Leone

J Phys Chem B· June 2023

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Highly Selective Electrochemical Reduction of CO into Methane on Nanotwinned Cu.
Jin Cai, Qing Zhao, Wei-You Hsu, Chungseok Choi, Yang Liu, Emily A Carter

J Am Chem Soc· April 2023

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Observation of electron orbital signatures of single atoms within metal-phthalocyanines using atomic force microscopy.
Pengcheng Chen, Dingxin Fan, Annabella Selloni, Emily A Carter, Craig B Arnold

Nat Commun· March 2023

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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Andrew M Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Emily A Carter

Phys Chem Chem Phys· December 2022

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Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods.
Qing Zhao, John Mark P Martirez, Emily A Carter

J Phys Chem Lett· November 2022

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Charting C-C coupling pathways in electrochemical CO reduction on Cu(111) using embedded correlated wavefunction theory.
Qing Zhao, John Mark P Martirez, Emily A Carter

Proc Natl Acad Sci U S A· November 2022

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Earth-abundant photocatalyst for H generation from NH with light-emitting diode illumination.
Yigao Yuan, Linan Zhou, Hossein Robatjazi, Junwei Lucas Bao, Jingyi Zhou, Emily A Carter

Science· November 2022

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Plasmonic Photocatalysis with Chemically and Spatially Specific Antenna-Dual Reactor Complexes.
Lin Yuan, Jingyi Zhou, Ming Zhang, Xuelan Wen, John Mark P Martirez, Emily A Carter

ACS Nano· October 2022

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Assessing cathode property prediction exchange-correlation functionals with and without long-range dispersion corrections.
Olivia Y Long, Gopalakrishnan Sai Gautam, Emily A Carter

Phys Chem Chem Phys· November 2021

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Breaking a dative bond with mechanical forces.
Pengcheng Chen, Dingxin Fan, Yunlong Zhang, Annabella Selloni, Emily A Carter

Nat Commun· September 2021

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Factors Governing Oxygen Vacancy Formation in Oxide Perovskites.
Robert B Wexler, Gopalakrishnan Sai Gautam, Ellen B Stechel, Emily A Carter

J Am Chem Soc· August 2021

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