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Martirez | Theoretical and Computational Chemistry |


John Mark P. Martirez, Ph. D.

email: MARTIREZ (at)

Curriculum Vitae

Google scholar profile

I’m currently a postdoctoral research associate at the Department of Mechanical and Aerospace Engineering at Princeton University, working with Dean Emily A. Carter.

I use state-of-the-art computational tools in fields where atomic-scale information delivers unparalleled chemical design principles. The main thrust of my work is using first-principles density functional theory (DFT) and embedded correlated wavefunction (emb-CW) methods to guide experimentalists in finding alternative and unconventional reaction pathways and catalysts for industrially relevant reactions. This includes computational investigations on manipulation of reactions via new or surface-modified heterogeneous catalysts and introduction of co-catalysts. The foundation of my work lay on the identification of key species and pathways in catalysis from first-principles quantum mechanics.

Research Highlights

Plasmon-Driven Catalysis on Metals

N2 dissociation pathway on a Fe-doped Au(111) surface. We show that the N2 dissociation barrier can be effectively reduced via accessing electronically excited-states, which we predicted via the embedded n-electron valence second order perturbation theory.

Published in 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)

Mechanism of Surface Reconstruction of an Oxide

“Sling-shot” hop mechanism in TiO diffusion facilitating the interconversion between the c(2x2) and c(4x4) TiO-rich reconstructions of BaTiO3(001) surface, predicted via the nudged elastic band method within a DFT framework.

Published in 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)

Recent Publications

Complete list

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)

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)

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)

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)