John Mark P. Martirez

Princeton Plasma Physics Laboratory — United States

Energy · Physical Sciences

29h-index4.2kcitations68works4.52yr avg
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Research Topics

Electrocatalysts for Energy Conversion(17), Catalytic Processes in Materials Science(15), Ammonia Synthesis and Nitrogen Reduction(14), Advanced Photocatalysis Techniques(13), Advanced Chemical Physics Studies(9)

Publications69 total

Insights into Nonelectroactive C–C Bond Formation on Cu(100) during Electrochemical CO <sub>2</sub> Reduction from Multiconfigurational Wavefunction Theory
The Journal of Physical Chemistry C·2026· 1 citedOpen Access
C–C Bond Formation during Electrochemical CO <sub>2</sub> Reduction on Pristine Cu(100) Unlikely to Involve Adsorbed CO at Any Potential
Journal of the American Chemical Society·2026· 1 citedOpen Access
Optical properties of a diamond NV color center from capped embedded multiconfigurational correlated wavefunction theory
npj Computational Materials·2026· 1 citedOpen Access
Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density
Journal of Chemical Theory and Computation·2025
Plasma-Assisted Surface Nitridation of Proton Intercalatable WO<sub>3</sub> for Efficient Electrocatalytic Ammonia Synthesis
ACS Energy Letters·2025· 9 citedOpen Access
First-Principles Insights into the Thermocatalytic Cracking of Ammonia-Hydrogen Blends on Fe(110). 2. Kinetics
The Journal of Physical Chemistry C·2025· 2 citedOpen Access
Machine-Learned Force Field for Molecular Dynamics Simulations of Nonequilibrium Ammonia Synthesis on Iron Catalysts
The Journal of Physical Chemistry C·2025· 3 citedOpen Access
Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions
Journal of Chemical Theory and Computation·2024· 13 citedOpen Access
Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations
Molecular Physics·2024· 3 citedOpen Access
Plasmon-Driven Ammonia Decomposition on Pd(111): Hole Transfer’s Role in Changing Rate-Limiting Steps
ACS Catalysis·2024· 9 citedOpen Access
First-Principles Insights into the Thermodynamics of Variable-Temperature Ammonia Synthesis on Transition-Metal-Doped Cu (100) and (111)
ACS Energy Letters·2024Open Access
Strongly facet-dependent activity of iron-doped β-nickel oxyhydroxide for the oxygen evolution reaction
Physical Chemistry Chemical Physics·2024· 12 citedOpen Access
Effect of thickness and surface composition on the stability of polarization in ferroelectric <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Hf</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mi>Zr</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mtext>−</mml:mtext><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> thin films
Physical Review Materials·2023· 4 citedOpen Access
Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplar
The Journal of Chemical Physics·2023· 17 citedOpen Access
Minimizing the impacts of the ammonia economy on the nitrogen cycle and climate
Proceedings of the National Academy of Sciences·2023· 64 citedOpen Access
Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in Water
Journal of the American Chemical Society·2023· 16 citedOpen Access
Highly Selective Electrochemical Reduction of CO<sub>2</sub> into Methane on Nanotwinned Cu
Journal of the American Chemical Society·2023· 126 citedOpen Access
First-Principles Insights into the Thermocatalytic Cracking of Ammonia-Hydrogen Blends on Fe(110): 1. Thermodynamics
The Journal of Physical Chemistry C·2022· 14 citedOpen Access
Charting C–C coupling pathways in electrochemical CO <sub>2</sub> reduction on Cu(111) using embedded correlated wavefunction theory
Proceedings of the National Academy of Sciences·2022· 77 citedOpen Access
Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods
The Journal of Physical Chemistry Letters·2022· 26 citedOpen Access
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Frequent Co-authors

Emily A. Carter(38), Andrew M. Rappe(11), Linan Zhou(5), Hossein Robatjazi(5), Peter Nordlander(5), Naomi J. Halas(5), Qing Zhao(5), Dayne F. Swearer(4), Ananth Govind Rajan(4), Wissam A. Saidi(4), Robert B. Wexler(3), Erie H. Morales(3), Dawn A. Bonnell(3), Xuelan Wen(3), Chao Zhang(2), Shu Tian(2), Minhan Lou(2), Caroline M. Krauter(2), Christoph Baeumer(2), Diomedes Saldana‐Greco(2)