Computational Chemistry and Materials Group

5. A. G. Rajan, J. M. P. Martirez, and E. A. Carter, A method of generating oxygen by electrochemical water splitting at optimized condition of pH, temperature, and pressure. Intellectual Property India. Patent No.: 430439. Issued April 28, 2023

4. L. Li, J. M. P. Martirez, and E. A. Carter, Mo-doped graphene-like GaN monolayer as electrocatalyst for artificial ammonia synthesis via nitrogen reduction reaction. Provisional US patent application no. 63/033,325 (filed on June 2, 2020)

3. J. M. P. Martirez and E. A. Carter, Fe-Cu and Fe-Ag as primary-secondary co-dopants into NiOOH for enhanced electrochemical molecular oxygen evolution catalysis. Provisional US patent application no. 62/948,392 (filed on December 16, 2019)

2. J. M. P. Martirez and E. A. Carter, Plasmonic Haber-Bosch catalysts based on surface-doped Au nanoparticles. provisional patent application No. 62/638,728 (filed on: March 5, 2018)

1. J. M. P. Martirez, S. Kim, and A. M. Rappe, Synergistic Oxygen Evolving Activity of Non-Stoichiometric Surfaces. United States Letters Patent No.: 9,469,908. Issued October 18, 2016

2025

56. J. M. P. Martirez, "Optical properties of a diamond NV color center from capped embedded multiconfigurational correlated wavefunction theory", arXiv, 2505.01250 (2025)

55.  Z. Wei, J.-N. Boyn, J. M. P. Martirez, and E. A. Carter, "Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density," Journal of Chemical Theory and Computation, 21, 7782-7796 (2025) 

54. Z. Zhang, C. Kondratowicz, J. Smith, P. Kucheryavy, J. Ouyang, Y. Xu, S. Kurdziel, E. Tang, M. Adeleke, A. Lele, J.M. Martirez, M. Chi, Y. Ju, H. He, "Plasma Assisted Surface Nitridation of Proton Intercalatable WO3 for Efficient Electrocatalytic Ammonia Synthesis," ACS Energy Letters, 10, 3349-3358 (2025) 

53. J. M. P. Martirez, S. Kurdziel, and E. A. Carter, "First-Principles Insights into the Thermocatalytic Cracking of Ammonia-Hydrogen Blends on Fe(110). 2. Kinetics," Journal of Physical Chemistry C, 129, 6697-6718 (2025)

52.  A. D. Lele, Z. Shi, E. A. Carter, J. M. P. Martirez, and Y. Ju, "Machine-Learned Force Field for Molecular Dynamics Simulations of Nonequilibrium Ammonia Synthesis on Iron Catalysts," Journal of Physical Chemistry C, 129, 4937-4949 (2025)

2024

51. X. Wen, J.-N. Boyn, J. M. P. Martirez, Q. Zhao, and E. A. Carter, "Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions," Journal of Chemical Theory and Computation, 20, 6037–6048 (2024)

50. B. Bobell, J.-N. Boyn, J. M. P. Martirez, and E. A. Carter, "Modeling Bicarbonate Formation in Alkaline Solution with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations," Molecular Physics,  e2375370  (2024)

49. Z. Wei, J. M. P. Martirez, and E. A. Carter, "First-Principles Insights into the Thermodynamics of Variable-Temperature Ammonia Synthesis on Transition-Metal-Doped Cu (100) and (111)," ACS Energy Letters, 9, 3012–3018 (2024) 

48. X. Wen, J. M. P. Martirez, and E. A. Carter, "Plasmon-driven Ammonia Decomposition on Pd(111): Hole Transfer's Role in Changing Rate-Limiting Steps," ACS Catalysis, 14, 9539-9553 (2024)

47. A. G. Rajan, J. M. P. Martirez, and E. A. Carter, “Strongly Facet-Dependent Activity of Iron-Doped β-Nickel Oxyhydroxide for the Oxygen Evolution Reaction,” Physical Chemistry Chemical Physics, 26, 14721-14733 (2024)

2023

46. A. Acosta, J. M. P. Martirez, N. Lim, J. P. Chang, and E. A. Carter, Effect of thickness and surface composition on the stability of polarization in ferroelectric Hf xZr1-xO 2 thin films. Physical Review Materials, 7, 124401 (2023)

45. Z. Wei, J. M. P. Martirez, and E. A. Carter, Introducing the Embedded Random Phase Approximation: H2 Desorption from Cu(111) as an Exemplar, Journal of Chemical Physics, 159, 194108 (2023)

44. M. B. Bertagni, R. H. Socolow, J. M. P. Martirez, E. A. Carter, C. Greig, Y. Ju, M. E. Mueller, S. Sundaresan, R. Wang, M. A. Zondlo, A. Porporato, Minimizing the Impacts of the Ammonia Economy on the Nitrogen Cycle and Climate, Proceedings of the National Academy of Sciences U.S.A., 120, e2311728120 (2023)

43. J. M. P. Martirez and E. A. Carter, Solvent dynamics are critical to understanding carbon dioxide dissolution and hydration in water, Journal of the American Chemical Society, 145,12561 (2023)

42. J. Cai, Q. Zhao, W.-Y. Hsu, C. Choi, Y. Liu, J. M. P. Martirez, C. Chen, J. Huang, E. A. Carter, and Y. Huang, Highly Selective Electrochemical Reduction of CO2 into Methane on Nanotwinned Cu, Journal of the American Chemical Society, 145, 9136 (2023)

2022

41.  L. Yuan, J. Zhou, M. Zhang, X. Wen, J. M. P. Martirez, H. Robatjazi, L. Zhou, E. A. Carter, P. Nordlander, and N. J. Halas, Plasmonic Photocatalysis with Chemically and Spatially Specific Antenna-Dual-Reactor Complexes, ACS Nano, 16, 17365 (2022)

40. J. M. P. Martirez and E. A. Carter, First-Principles Insights into the Thermocatalytic Cracking of Ammonia-Hydrogen Blends on Fe(110). 1. Thermodynamics, Journal of Physical Chemistry C, 126, 19733 (2022), Virtual Special Issue: Honoring Michael R. Berman

39. Q. Zhao, J. M. P. Martirez, and E. A. Carter, Charting C-C coupling pathways in electrochemical CO2 reduction on Cu(111) using embedded correlated wavefunction theory, Proceedings of the National Academy of Sciences U.S.A., 119, e2202931119 (2022)

38. Q. Zhao, J. M. P. Martirez, and E. A. Carter, Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods, Journal of Physical Chemistry Letters, 13, 10282 (2022)

2021

37. A. Acosta, J. M. P. Martirez, N. Lim, J. P. Chang, and E. A. Carter, Relationship between ferroelectric polarization and stoichiometry of HfO2 surfaces. Physical Review Materials, 5, 124417 (2021)

36. L. Li, J. M. P. Martirez, and E. A. Carter, Identifying an Alternative Hydride Transfer Pathway for CO2 Reduction on CdTe(111) and CuInS2(112) Surfaces. Advanced Theory and Simulations, 2100413 (2021)

35. A. G. Rajan, J. M. P. Martirez, and E. A. Carter, The Coupled Effects of Temperature, Pressure, and pH on Water Oxidation Thermodynamics and Kinetics, ACS Catalysis, 11, 11305-11319 (2021)

34. J. M. P. Martirez and E. A. Carter, Metal-to-ligand-charge-transfer spectrum of a Ru-bipyridine-sensitized TiO2 cluster from embedded multi-configurational excited-state theory, Journal of Physical Chemistry A, 125, 4998-5013 (2021)

33. J. M. P. Martirez and E. A. Carter, Projector-free capped-fragment scheme within density functional embedding theory for covalent and ionic compounds, Journal of Chemical Theory and Computation, 7, 4105-4121 (2021)

32. L. Zhou, M. Lou, J. L. Bao, C. Zhang, J. G. Liu, J. M. P. Martirez, S. Tian, D. F. Swearer, H. Robatjazi, E. A. Carter, P. Nordlander, and N. J. Halas, Hot carrier multiplication in plasmonic photocatalysis, Proceedings of the National Academy of Sciences U.S.A., 118, e2022109118 (2021)

31. Q. Zhao, J. M. P. Martirez, and E. A. Carter, Revisiting understanding of electrochemical CO2 reduction on Cu(111): competing proton-coupled electron transfer reaction mechanisms revealed by embedded correlated wavefunction theory. Journal of the American Chemical Society, 143, 6152-6164 (2021)

30. J. M. P. Martirez, J. L. Bao, and E. A. Carter, First-Principles Insights into Plasmon-Induced Catalysis. Annual Review of Physical Chemistry, 72, 99-119 (2021)

29. R. Sheil, J. M. P. Martirez, X. Sang, E. A. Carter, and J. P. Chang, Precise control of nanoscale Cu etching via gas-phase oxidation and chemical complexation. Journal of Physical Chemistry C, 125, 1819-1832 (2021)

2020

28. L. Li, J. M. P. Martirez, and E. A. Carter, Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-doped g-GaN Monolayer. ACS Catalysis, 10, 12841-12857 (2020)

27. Q. Zhao, X. Zhang, J. M. P. Martirez, and E. A. Carter, Benchmarking an embedded adaptive sampling configuration interaction method for surface reactions: H2 desorption from and CH4 dissociation on Cu(111). Journal of Chemical Theory and Computation, 16, 7078–7088 (2020)

26. A. G. Rajan, J. M. P. Martirez, and E. A. Carter, Why do we use the materials and operating conditions we use for heterogeneous (photo)electrochemical water splitting? ACS Catalysis, 10, 11177-111234 (2020)

25. J. M. P. Martirez, and E. A. Carter, Secondary transition-metal dopants for enhanced electrochemical O2 formation and desorption on Fe-doped β-NiOOH. ACS Energy Letters, 5, 962-967 (2020)

24. J. M. P. Martirez, and E. A. Carter, Noninnocent influence of host β-NiOOH redox activity on transition metal dopants’ efficacy as active sites in electrocatalytic water oxidation. ACS Catalysis, 10, 2720-2734 (2020)

23. A. G. Rajan, J. M. P. Martirez, and E. A. Carter, Facet-Independent Oxygen Evolution Activity of Pure β-NiOOH: Different Chemistries Leading to Similar Overpotentials. Journal of the American Chemical Society, 142, 3600-3612 (2020)

22. L. Zhou, J. M. P. Martirez, J. Finzel, C. Zhang, D. F. Swearer, S. Tian, H. Robatjazi, M. Lou, L. Dong, L. Henderson, P. Christopher, E. A. Carter, P. Nordlander, N. J. Halas, Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts. Nature Energy, 5, 61-70 (2020)

2019

21. D. F. Swearer, H. Robatjazi, J. M. P. Martirez, M. Zhang, L. Zhou, E. A. Carter, P. Nordlander, and N. J. Halas, Plasmonic Photocatalysis of Nitrous Oxide into N2 and O2 using Aluminum-Iridium Antenna-Reactor Nanoparticles. ACS Nano, 13, 8076-8086 (2019)

20. J. M. P. Martirez, and E. A. Carter, Unraveling Oxygen Evolution on Iron-Doped β-Nickel Oxyhydroxide: the Key Role of Highly Active Molecular-like Sites. Journal of the American Chemical Society, 141, 693-705 (2019)

19. Z. Chen, J. M. P. Martirez, P. Zahl, E. A. Carter, and B. E. Koel, Self-Assembling of Formic Acid on the Partially Oxidized p(2x1) Cu(110) Surface Reconstruction at Low Coverages. The Journal of Chemical Physics, 150, 041720 (2019)

2018

18. A. J. Tkalych, J. M. P. Martirez, and E. A. Carter, Thermodynamic evaluation of trace-amount transition-metal ion doping in NiOOH films. J. Electrochem. Soc., 165, F907-F913 (2018)

17. J. M. P. Martirez, and E. A. Carter, Effects of the Aqueous Environment on the Stability and Chemistry of β-NiOOH Surfaces. Chem. Mater., 30, 5205-5219 (2018)

16. A. J. Tkalych, J. M. P. Martirez, and E. A. Carter, Effect of transition-metal-ion dopants on the oxygen evolution reaction on NiOOH(0001). Phys. Chem. Chem. Phys., 20, 19525-19531 (2018)

15. L. D. Chen, M. Bajdich, J. M. P. Martirez, C. M. Krauter, J. A. Gauthier, E. A. Carter, A. C. Luntz, K. Chan, and J. K. Nørskov, Understanding the apparent fractional charge of ions in the aqueous electrochemical double layer. Nat. Commun., 9:3202 (2018)

14. R. B. Wexler, J. M. P. Martirez, and A. M. Rappe, Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni2P from Nonmetal Surface Doping Interpreted via Machine Learning. J. Am. Chem. Soc.,140, 4678-4683 (2018)

2017

13. J. M. P. Martirez, and E. A. Carter, Prediction of a Low-Temperature N2 Dissociation Catalyst Exploiting Near IR-to-Visible Light Nanoplasmonics. Sci. Adv., 3, eaao4710 (2017)

12. R. B. Wexler, J. M. P. Martirez, and A. M. Rappe, Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces. ACS Catal., 7, 7718-7725 (2017)

11. J. M. P. Martirez, and E. A. Carter, Excited-State N2 Dissociation Pathway on Fe-Functionalized Au. J. Am. Chem. Soc., 139, 4390-4398 (2017)

2016

10. D. F. Swearer, H. Zhao, L. Zhou, C. Zhang, H. Robatjazi, J. M. P. Martirez, C. M. Krauter, S. Yazdi, M. J. McClain, E. Ringe, E. A. Carter, P. Nordlander, N. J. Halas, Heterometallic Antenna-Reactor Complexes for Photocatalysis. Proc. Natl. Acad. Sci. 113, 8916-8920 (2016)

9. R. B. Wexler, J. M. P. Martirez, and A. M. Rappe, Stable Phosphorus Enriched (0001) Surfaces of Nickel Phosphides. Chem. Mater. 28, 5365-5372 (2016)

8. J. M. P. Martirez, and E. A. Carter, Thermodynamic Constraints in Using AuM (M= Fe, Co, Ni and Mo) Alloys as N2 Dissociation Catalysts: Functionalizing a Plasmon-Active Metal. ACS Nano 10, 2940-2949 (2016)

2015

7. Y. Qi, J. M. P. Martirez, W. A. Saidi, J.J. Urban, W.S. Yun, J.E. Spanier and A. M. Rappe, Modified Schottky emission to explain thickness dependence and slow depolarization in BaTiO3 nanowires. Phys. Rev. B 91, 245431 (2015)

6. J. M. P. Martirez, S. Kim, E. H. Morales, B. T. Diroll, M. Cargnello, T. R. Gordon, C. B. Murray, D. A. Bonnell, and A. M. Rappe, Synergistic Oxygen Evolving Activity of a TiO2-rich Reconstructed SrTiO3(001) Surface. J. Am. Chem. Soc. 137, 2939-2947 (2015)

5. C. Baeumer, D. Saldana-Greco, J. M. P. Martirez, A. M. Rappe, M. Shim, and L. W. Martin, Ferroelectrically Driven Spatial Carrier Density Modulation in Graphene. Nat. Commun. 6:6136 (2015)

2014

4. W. A. Saidi, J. M. P. Martirez, and A. M. Rappe, Strong Reciprocal Interaction between Polarization and Surface Stoichiometry in Ferroelectric Oxides. Nano Lett. 14, 6711-6717 (2014)

3. N. Koocher, J. M. P. Martirez, and A. M. Rappe, Theoretical Model of Oxidative Adsorption of Water on a Highly Reduced Reconstructed Oxide Surface. J. Phys. Chem. Lett. 5, 3408-3414 (2014)

2. E. H. Morales, J. M. P. Martirez, W. A. Saidi, A. M. Rappe, and D. A. Bonnell, Coexisting Surface Phases and Coherent One-Dimensional Interfaces on BaTiO3(001). ACS Nano 8, 4465-4473 (2014)

2012

1. J. M. P. Martirez, E. H. Morales, W. A. Saidi, D. A. Bonnell, and A. M. Rappe, Atomic and Electronic Structure of the BaTiO3 (001) (√5× √5) R26.6° Surface Reconstruction. Phys. Rev. Lett. 109, 256802 (1-5) (2012)