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The Journal of Chemical Physics|November 16, 2023
Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplarZiyang Wei, John Mark P Martirez, Emily A CarterJournal of Chemical Theory and Computation|August 4, 2025
Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron DensityZiyang Wei, Jan-Niklas Boyn, John Mark P Martirez, et al.Journal of Chemical Theory and Computation|June 7, 2021
Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic CompoundsJohn Mark P Martirez, Emily A CarterJournal of the American Chemical Society|March 8, 2017
Excited-State N2 Dissociation Pathway on Fe-Functionalized AuJohn Mark P Martirez, Emily A CarterJournal of the American Chemical Society|February 12, 2026
C-C Bond Formation during Electrochemical CO2 Reduction on Pristine Cu(100) Unlikely to Involve Adsorbed CO at Any PotentialJohn Mark P Martirez, Emily A CarterScience Advances|January 2, 2018
Prediction of a low-temperature N2 dissociation catalyst exploiting near-IR-to-visible light nanoplasmonicsJohn Mark P Martirez, Emily A CarterACS Nano|February 3, 2016
Thermodynamic Constraints in Using AuM (M = Fe, Co, Ni, and Mo) Alloys as N₂ Dissociation Catalysts: Functionalizing a Plasmon-Active MetalJohn Mark P Martirez, Emily A CarterJournal of the American Chemical Society|June 5, 2023
Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in WaterJohn Mark P Martirez, Emily A CarterJournal of the American Chemical Society|December 14, 2018
Unraveling Oxygen Evolution on Iron-Doped β-Nickel Oxyhydroxide: The Key Role of Highly Active Molecular-like SitesJohn Mark P Martirez, Emily A CarterThe Journal of Physical Chemistry. A|June 2, 2021
Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO2 Cluster from Embedded Multiconfigurational Excited-State TheoryJohn Mark P Martirez, Emily A CarterPageof 19