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Preprints

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Local B-Site Chemistry Controls Oxygen-Vacancy Energetics in Ca–Ce–Ti–Mn Perovskites for Thermochemical Hydrogen Production.

Kumar, M.; Ali, N.; Witman, M. D.; Zhai, S.; Miller, J. E.; Ermanoski, I.; Stechel, E. B.; Wexler, R. B.

arXiv 2026, arXiv:2607.28752.

PDF DOI

Transfer Learning on Universal Interatomic Potential Embeddings Improves Generalization in Structure-Property Defect Models.

Witman, M. D.; Pujet, S.; Rowberg, A. J. E.; Sutton, C.; Varley, J. B.; Lany, S.; Wexler, R. B.

ChemRxiv 2026.

PDF DOI

Equilibrium Thermochemistry and Crystallographic Morphology of Manganese Sulfide Nanocrystals.

Chen, J.; Subramani, T.; Mekan, D.; Gendler, D.; Yang, R.; Kumar, M.; Householder, M.; Rosado Ortiz, A.; Hernandez-Pagan, E. A.; Lilova, K.; Wexler, R. B.

arXiv 2026, arXiv:2603.05420.

PDF DOI

Group Publications

The Rise of Generative AI for Metal-Organic Framework Design and Synthesis.

Duan, C.; Nandy, A.; Pal, S. C.; Yang, X.; Gao, W.; Du, Y.; Kraß, H.; Kang, Y.; Bernales, V.; Ye, Z.; Pyle, T.; Yang, R.; Gu, Z.; Schwaller, P.; Ma, S.; Sun, S.; Aspuru-Guzik, A.; Moosavi, S. M.; Wexler, R. B.; Zheng, Z.

Matter 2026, 9, 102748.

PDF DOI

Large-Scale Experimental Validation of Thermochemical Water-Splitting Oxides Discovered by Defect Graph Neural Networks.

Douglas, T. C.; Dzara, M. J.; Rowberg, A. J. E.; King, K. A.; Syrigou, M.; Strange, N. A.; Bell, R. T.; Goyal, A.; Guan, P.-W.; Wexler, R. B.; Varley, J. B.; Ogitsu, T.; Lany, S.; McDaniel, A. H.; Bishop, S. R.; Witman, M. D.

Mater. Horiz. 2026, 13 (2), 829–839.

PDF DOI

Adsorbate Phase Transitions on Nanoclusters from Nested Sampling.

Chatbipho, T.; Yang, R.; Wexler, R. B.; Pártay, L. B.

J. Chem. Phys. 2025, 163 (17), 174701.

PDF DOI

FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria.

Yang, R.; Chen, J.; Thibodeaux, D.; Wexler, R. B.

J. Chem. Theory Comput. 2025, 21 (21), 10765–10779.

PDF DOI

Defect Diffusion Graph Neural Networks for Materials Discovery in High-Temperature Energy Applications.

Way, L.; Spataru, C. D.; Jones, R. E.; Trinkle, D. R.; Rowberg, A. J. E.; Varley, J. B.; Wexler, R. B.; Smyth, C. M.; Douglas, T. C.; Bishop, S. R.; Fuller, E. J.; McDaniel, A. H.; Lany, S.; Witman, M. D.

Chem. Mater. 2025, 37 (17), 6473–6484.

PDF DOI

JARVIS-Leaderboard: A Large-Scale Benchmark of Materials Design Methods.

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.

npj Comput. Mater. 2024, 10, 93.

PDF DOI

Surface Phase Diagrams from Nested Sampling.

Yang, M.; Pártay, L. B.; Wexler, R. B.

Phys. Chem. Chem. Phys. 2024, 26 (18), 13862–13874.

PDF DOI

PI’s Postdoctoral Research

Engineering Relaxor Behavior in (BaTiO₃)_n/(SrTiO₃)_n Superlattices.

Lupi, E.; Wexler, R. B.; Meyers, D.; Zahradnik, A.; Jiang, Y.; Susarla, S.; Ramesh, R.; Martin, L. W.; Rappe, Andrew M.

Adv. Mater. 2023, 35 (51), 2302012.

PDF DOI

Multiple and Nonlocal Cation Redox in Ca–Ce–Ti–Mn Oxide Perovskites for Solar Thermochemical Applications.

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.

Energy Environ. Sci. 2023, 16 (6), 2550-2560.

PDF DOI

Materials Design Directions for Solar Thermochemical Water Splitting.

Wexler, R. B.; Stechel, E. B.; Carter, E. A.

Solar Fuels 2023, 1.

PDF DOI

Relationship between the Surface Reconstruction of Nickel Phosphides and Their Activity toward the Hydrogen Evolution Reaction.

Banerjee, S.; Kakekhani, Arvin; Wexler, R. B.; Rappe, A. M.

ACS Catal. 2023, 13 (7), 4611–4621.

PDF DOI

Ab Initio Study of Hydrogen Niobate HNbO₃: Structural, Thermodynamic, Dielectric, and Optical Properties.

Gao, L.; Wexler, R. B.; Fei, R.; Rappe, A. M.

J. Phys. Chem. C 2023, 127 (12), 5931–5940.

PDF DOI

Oxygen-Chlorine Chemisorption Scaling for Seawater Electrolysis on Transition Metals: The Role of Redox.

Wexler, R. B.; Carter, E. A.

Adv. Theory Simul. 2022, 6 (10), 2200592.

PDF DOI

Mechanistic Insights into CO₂ Electroreduction on Ni₂P: Understanding Its Selectivity toward Multicarbon Products.

Banerjee, S.; Kakekhani, Arvin; Wexler, R. B.; Rappe, A. M.

ACS Catal. 2021, 11 (18), 11706–11715.

PDF DOI

Factors Governing Oxygen Vacancy Formation in Oxide Perovskites.

Wexler, R. B.; Gautam, S. G.; Stechel, E. B.; Carter, E. A.

J. Am. Chem. Soc. 2021, 143 (33), 13212-13227.

PDF DOI

Comprehensive Defect Suppression in Perovskite Nanocrystals for High-Efficiency Light-Emitting Diodes.

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.

Nat. Photonics 2021, 15, 148-155.

PDF DOI

Optimizing Kesterite Solar Cells from Cu₂ZnSnS₄ to Cu₂CdGe(S,Se)₄.

Wexler, R. B.; Gautam, S. G.; Carter, E. A.

J. Mater. Chem. A 2021, 9, 9882-9897.

PDF DOI

Exchange-Correlation Functional Challenges in Modeling Quaternary Chalcogenides.

Wexler, R. B.; Gautam, S. G.; Carter, E. A.

Phys. Rev. B 2020, 102, 054101 (1-11).

PDF DOI

PI’s Graduate Research

Sr-Induced Dipole Scatter in Ba_xSr_1-xTiO₃: Insights from a Transferable-Bond Valence-Based Interatomic Potential.

Wexler, R. B.; Qi, Y.; Rappe, A. M.

Phys. Rev. B 2019, 100, 174109 (1-9).

PDF DOI

Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo.

Wexler, R. B.; Qiu, T.; Rappe, A. M.

J. Phys. Chem. C 2019, 123 (4), 2321-2328.

PDF DOI

Climbing the Volcano of Electrocatalytic Activity While Avoiding Catalyst Corrosion: Ni₃P, a Hydrogen Evolution Electrocatalyst Stable in Both Acid and Alkali.

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.

ACS Catal. 2018, 8 (5), 4408-4419.

PDF DOI

Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni₂P from Nonmetal Surface Doping Interpreted via Machine Learning.

Wexler, R. B.; Martirez, J. M. P.; Rappe, A. M.

J. Am. Chem. Soc. 2018, 140 (13), 4678-4683.

PDF DOI

Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces.

Wexler, R. B.; Martirez, J. M. P.; Rappe, A. M.

ACS Catal. 2017, 7 (11), 7718-7725.

PDF DOI

Large-Area Synthesis of High-Quality Monolayer 1T’-WTe₂ Flakes.

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.

2D Mater. 2017, 4 (2), 021008 (1-11).

PDF DOI

Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides.

Wexler, R. B.; Martirez, J. M. P.; Rappe, A. M.

Chem. Mater. 2016, 28 (15), 5365-5372.

PDF DOI

PI’s Undergraduate Research

Models for the Temperature and Gas Partial Pressure Dependence of Conductance.

Wexler R. B.; Sohlberg, K.

Rev. Theor. Sci. 2016, 4 (2), 97-111.

PDF DOI

Role of Proton Hopping in Surface Charge Transport on Tin Dioxide as Revealed by the Thermal Dependence of Conductance.

Wexler, R. B.; Sohlberg, K.

J. Phys. Chem. A 2014, 118 (51), 12031-12040.

PDF DOI

Heats of Combustion of Fatty Acids and Fatty Acid Esters.

Levine, F.; Kayea III, R. V.; Wexler, R. B.; Sadvary, D. J.; Melick, C.; La Scala, J.

J. Am. Oil Chem. Soc. 2014, 91 (2), 235-249.

PDF DOI

Papers

Preprints

Local B-Site Chemistry Controls Oxygen-Vacancy Energetics in Ca–Ce–Ti–Mn Perovskites for Thermochemical Hydrogen Production.

Transfer Learning on Universal Interatomic Potential Embeddings Improves Generalization in Structure-Property Defect Models.

Equilibrium Thermochemistry and Crystallographic Morphology of Manganese Sulfide Nanocrystals.

Group Publications

The Rise of Generative AI for Metal-Organic Framework Design and Synthesis.

Large-Scale Experimental Validation of Thermochemical Water-Splitting Oxides Discovered by Defect Graph Neural Networks.

Adsorbate Phase Transitions on Nanoclusters from Nested Sampling.

FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria.

Defect Diffusion Graph Neural Networks for Materials Discovery in High-Temperature Energy Applications.

JARVIS-Leaderboard: A Large-Scale Benchmark of Materials Design Methods.

Surface Phase Diagrams from Nested Sampling.

PI’s Postdoctoral Research

Engineering Relaxor Behavior in (BaTiO3)n/(SrTiO3)n Superlattices.

Multiple and Nonlocal Cation Redox in Ca–Ce–Ti–Mn Oxide Perovskites for Solar Thermochemical Applications.

Materials Design Directions for Solar Thermochemical Water Splitting.

Relationship between the Surface Reconstruction of Nickel Phosphides and Their Activity toward the Hydrogen Evolution Reaction.

Ab Initio Study of Hydrogen Niobate HNbO3: Structural, Thermodynamic, Dielectric, and Optical Properties.

Oxygen-Chlorine Chemisorption Scaling for Seawater Electrolysis on Transition Metals: The Role of Redox.

Mechanistic Insights into CO2 Electroreduction on Ni2P: Understanding Its Selectivity toward Multicarbon Products.

Factors Governing Oxygen Vacancy Formation in Oxide Perovskites.

Comprehensive Defect Suppression in Perovskite Nanocrystals for High-Efficiency Light-Emitting Diodes.

Optimizing Kesterite Solar Cells from Cu2ZnSnS4 to Cu2CdGe(S,Se)4.

Exchange-Correlation Functional Challenges in Modeling Quaternary Chalcogenides.

PI’s Graduate Research

Sr-Induced Dipole Scatter in BaxSr1-xTiO3: Insights from a Transferable-Bond Valence-Based Interatomic Potential.

Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo.

Climbing the Volcano of Electrocatalytic Activity While Avoiding Catalyst Corrosion: Ni3P, a Hydrogen Evolution Electrocatalyst Stable in Both Acid and Alkali.

Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni2P from Nonmetal Surface Doping Interpreted via Machine Learning.

Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces.

Large-Area Synthesis of High-Quality Monolayer 1T’-WTe2 Flakes.

Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides.

PI’s Undergraduate Research

Models for the Temperature and Gas Partial Pressure Dependence of Conductance.

Role of Proton Hopping in Surface Charge Transport on Tin Dioxide as Revealed by the Thermal Dependence of Conductance.

Heats of Combustion of Fatty Acids and Fatty Acid Esters.

Engineering Relaxor Behavior in (BaTiO₃)_n/(SrTiO₃)_n Superlattices.

Ab Initio Study of Hydrogen Niobate HNbO₃: Structural, Thermodynamic, Dielectric, and Optical Properties.

Mechanistic Insights into CO₂ Electroreduction on Ni₂P: Understanding Its Selectivity toward Multicarbon Products.

Optimizing Kesterite Solar Cells from Cu₂ZnSnS₄ to Cu₂CdGe(S,Se)₄.

Sr-Induced Dipole Scatter in Ba_xSr_1-xTiO₃: Insights from a Transferable-Bond Valence-Based Interatomic Potential.

Climbing the Volcano of Electrocatalytic Activity While Avoiding Catalyst Corrosion: Ni₃P, a Hydrogen Evolution Electrocatalyst Stable in Both Acid and Alkali.

Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni₂P from Nonmetal Surface Doping Interpreted via Machine Learning.

Large-Area Synthesis of High-Quality Monolayer 1T’-WTe₂ Flakes.