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Wexler Group Papers

PDF DOI Way, L.; Spataru, C. D.; Jones, R.; Trinkle, D. R.; Rowberg, A. J. E.; Varley, J. B.; Wexler, R. B.; Smyth, C. M.; Douglas, T. C.; Bishop, S. R.; Fuller, E.; McDaniel, A. H.; Lany, S.; Witman, M. D. Defect diffusion graph neural networks for materials discovery in high-temperature, clean energy applications. ChemRxiv 2024.

PDF DOI Choudhary, K.; Wines, D.; Li, K.; Garrity, K. F.; Gupta, V.; Romero, A. H.; Krogel, J. T.; Saritas, K.; Fuhr, A.; Ganesh, P.; Kent, P. R. C.; Yan, K.; Lin, Y.; Ji, S.; Blaiszik, B.; Reiser, P.; Friederich, P.; Agrawal, A.; Tiwary, P.; Beyerle, E.; Minch, P.; Rhone, T. D.; Takeuchi, I.; Wexler, R. B.; Mannodi-Kanakkithodi, A.; Ertekin, E.; Mishra, A.; Mathew, N.; Wood, M.; Rohskopf, A. D.; Hattrick-Simpers, J.; Wang, S.-H.; Achenie, L. E. K.; Xin, H.; Williams, M.; Biacchi, A. J.; Tavazza, F. JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods. npj Comput. Mater. 2024, 10 (1), 93.

PDF DOI Yang, M.; Pártay, L. B.; Wexler, R. B. Surface phase diagrams from nested sampling. Phys. Chem. Chem. Phys. 2024, 26 (18), 13862.

Before WashU

PDF DOI Lupi, E.; Wexler, R. B.; Meyers, D.; Zahradnik, A.; Jiang, Y.; Susarla, S.; Ramesh, R.; Martin, L. W.; Rappe, Andrew M. Engineering Relaxor Behavior in (BaTiO₃)_n/(SrTiO₃)_n Superlattices. Adv. Mater. 2023, 35 (51), 2302012.

PDF DOI Wexler, R. B.; Gautam, G. S.; Bell, R. T.; Shulda, S.; Strange, N. A.; Trindell, J. A.; Sugar, J. D.; Nygren, E.; Sainio, S.; McDaniel, A. H.; Ginley, D.; Carter, E. A.; Stechel, E. B. Multiple and Nonlocal Cation Redox in Ca–Ce–Ti–Mn Oxide Perovskites for Solar Thermochemical Applications. Energy Environ. Sci. 2023, 16 (6), 2550-2560.

PDF DOI Wexler, R. B.; Stechel, E. B.; Carter, E. A. Materials Design Directions for Solar Thermochemical Water Splitting. Solar Fuels 2023, 1.

PDF DOI Banerjee, S.; Kakekhani, Arvin; Wexler, R. B.; Rappe, A. M. Relationship between the Surface Reconstruction of Nickel Phosphides and Their Activity toward the Hydrogen Evolution Reaction. ACS Catal. 2023, 13 (7), 4611–4621.

PDF DOI Gao, L.; Wexler, R. B.; Fei, R.; Rappe, A. M. Ab Initio Study of Hydrogen Niobate HNbO₃: Structural, Thermodynamic, Dielectric, and Optical Properties. J. Phys. Chem. C 2023, 127 (12), 5931–5940.

PDF DOI Wexler, R. B.; Carter, E. A. Oxygen-Chlorine Chemisorption Scaling for Seawater Electrolysis on Transition Metals: The Role of Redox. Adv. Theory Simul. 2022, 6 (10), 2200592.

PDF DOI Banerjee, S.; Kakekhani, Arvin; Wexler, R. B.; Rappe, A. M. Mechanistic Insights into CO₂ Electroreduction on Ni₂P: Understanding Its Selectivity toward Multicarbon Products. ACS Catal. 2021, 11 (18), 11706–11715.

PDF DOI Wexler, R. B.; Gautam, S. G.; Stechel, E. B.; Carter, E. A. Factors Governing Oxygen Vacancy Formation in Oxide Perovskites. J. Am. Chem. Soc. 2021, 143 (33), 13212-13227.

PDF DOI Kim, Y.-H.; Kim, S.; Kakekhani, A.; Park, J.; Park, J.-H.; Lee, D.; Heo, S.; Xu, H.; Wexler, R. B.; Jo, S.-H.; Lee, Y.-H.; Sadhanala, A.; Tan, P.; Martínez-Sarti, L.; Park, G.-S.; Kim, Y.-W.; Bin-Hu; Bolink, H. J.; Yoo, S.; Friend, R. H.; Rappe, A. M.; Lee, T.-W. Comprehensive defect suppression in perovskite nanocrystals for high-efficiency light-emitting diodes. Nat. Photonics 2021, 15, 148-155.

PDF DOI Wexler, R. B.; Gautam, S. G.; Carter, E. A. Optimizing kesterite solar cells from Cu₂ZnSnS₄ to Cu₂CdGe(S,Se)₄. J. Mater. Chem. A 2021, 9, 9882-9897.

PDF DOI Wexler, R. B.; Gautam, S. G.; Carter, E. A. Exchange-correlation functional challenges in modeling quaternary chalcogenides. Phys. Rev. B 2020, 102, 054101 (1-11).

Before Princeton

PDF DOI Wexler, R. B.; Qi, Y.; Rappe, A. M. Sr-induced dipole scatter in Ba_xSr_1-xTiO₃: Insights from a transferable-bond valence-based interatomic potential. Phys. Rev. B 2019, 100, 174109 (1-9).

PDF DOI Wexler, R. B.; Qiu, T.; Rappe, A. M. Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo. J. Phys. Chem. C 2019, 123 (4), 2321-2328.

PDF DOI Laursen, A. B.; Wexler, R. B.; Whitaker, M. J.; Izett, E. J.; Calvinho, K. U. D.; Hwang, S.; Rucker, R.; Wang, H.; Li, J.; Garfunkel, E.; Greenblatt, M.; Rappe, A. M.; Dismukes, G. C. Climbing the Volcano of Electrocatalytic Activity while Avoiding Catalyst Corrosion: Ni₃P, a Hydrogen Evolution Electrocatalyst Stable in Both Acid and Alkali. ACS Catal. 2018, 8 (5), 4408-4419.

PDF DOI Wexler, R. B.; Martirez, J. M. P.; Rappe, A. M. Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni₂P from Nonmetal Surface Doping Interpreted via Machine Learning. J. Am. Chem. Soc. 2018, 140 (13), 4678-4683.

PDF DOI Wexler, R. B.; Martirez, J. M. P.; Rappe, A. M. Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces. ACS Catal. 2017, 7 (11), 7718-7725.

PDF DOI Naylor, C. H.; Parkin, W. M.; Gao, Z.; Kang, H.; Noyan, M.; Wexler, R. B.; Tan, L. Z.; Kim, Y.; Kehayias, C. E.; Streller, F.; Zhou, Y. R.; Carpick, R.; Luo, Z.; Park, Y. W.; Rappe, A. M.; Drndic, M.; Kikkawa, J. M.; Johnson, A. T. C. Large-area synthesis of high-quality monolayer 1T’-WTe₂ flakes. 2D Mater. 2017, 4 (2), 021008 (1-11).

PDF DOI Wexler, R. B.; Martirez, J. M. P.; Rappe, A. M. Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides. Chem. Mater. 2016, 28 (15), 5365-5372.

Before Penn

PDF DOI Wexler R. B.; Sohlberg, K. Models for the Temperature and Gas Partial Pressure Dependence of Conductance. Rev. Theor. Sci. 2016, 4 (2), 97-111.

PDF DOI Wexler, R. B.; Sohlberg, K. Role of Proton Hopping in Surface Charge Transport on Tin Dioxide As Revealed by the Thermal Dependence of Conductance. J. Phys. Chem. A 2014, 118 (51), 12031-12040.

PDF DOI Levine, F.; Kayea III, R. V.; Wexler, R. B.; Sadvary, D. J.; Melick, C.; La Scala, J. Heats of combustion of fatty acids and fatty acid esters. J. Am. Oil Chem. Soc. 2014, 91 (2), 235-249.