Robert Wexler

Assistant Professor of Chemistry
Postdoctoral Fellow, Princeton University (2019-22)
Ph.D. University of Pennsylvania (2019)
B.S., Drexel University (2013)
research interests:
  • Sustainable energy and environmental remediation
  • Computational and theoretical materials chemistry
  • Data science and machine learning
  • Water splitting
  • CO2 utilization
  • Solar energy conversion
  • Environmental energy harvesting
  • Physical Chemistry
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    The Wexler Group is focused on theoretical innovation for renewable energy and environmental applications, with an emphasis on the development of computational methods for the more realistic modeling of interfacial phenomena in heterogeneous electrocatalysis, solar energy conversion, and ferroelectric environmental energy harvesting.

    As the damages associated with climate change intensify in the coming years, it will become increasingly more important to focus on sustainable energy and environmental remediation. Computational materials chemistry coupled with data science and machine learning (ML) has the potential to revolutionize the industries responsible for these damages by alleviating their reliance on fossil fuels, precious metals, and toxic elements. Inspired by this potential, the Wexler Group focuses on solving grand challenges in energy and environment by designing and developing next-generation technologies for water splitting, CO2 utilization, solar energy conversion, and environmental energy harvesting. 

    Solving these challenges in catalysis, solar power, and transduction will require improvements in the way that surfaces are currently modeled, which can be achieved via next-generation multiscale methods for ab initio thermodynamics that combine our expertise in first-principles quantum mechanics calculations (for obtaining electronic precision), Monte Carlo (MC) and molecular dynamics simulations (for establishing macroscopic understanding), and data science/ML (for extracting insights). More broadly, our research can be subdivided into four distinct directions that address these challenges from different angles:

    1. To develop state-of-the-art computational techniques for the realistic modeling of surfaces

    2. To provide fundamental understanding and design principles for sustainable H2 production and CO2 conversion

    3. To improve solar-cell efficiency via chemical modification and interfacial engineering

    4. To create efficient ML tools for the accurate simulation and rational design of ferroelectric energy harvesters


    Selected Publications

    · R.B. Wexler, G.S. Gautam, E.B. Stechel, and E.A. Carter, “ Factors Governing Oxygen Vacancy Formation in Oxide Perovskites”, J. Am. Chem. Soc., 143, 13212–27 (2021).

    · R.B. Wexler, G.S. Gautam, and E.A. Carter, “Optimizing Kesterite Solar Cells from Cu2ZnSnS4 to Cu2CdGe(S,Se)4”, J. Mater. Chem. A, 9, 9882–97 (2021).

    · R.B. Wexler, Y. Qi, and A.M. Rappe, “Sr-Induced Dipole Scatter in BaxSr1−xTiO3: Insights from a Transferable-Bond Valence-Based Interatomic Potential”, Phys. Rev. B, 100, 174109 (2019).

    · R.B. Wexler, T. Qiu, and A.M. Rappe, “Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo”, J. Phys. Chem. C, 123, 2321–8 (2019).

    · 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, 4678–83 (2018).


    Award for Excellence in Chemistry Graduate Research, UPenn, Dept. of Chemistry (2017)

     Dept. Fellowship, UPenn, Dept. of Chemistry, (2016)

     Teaching Assistant Award, UPenn, Dept. of Chemistry (2015)

     William Fontaine Fellowship, UPenn, Dept. of Chemistry (2013)

     Senior First Honors, Drexel Univ., Dept. of Chemistry (2013)

     HyperCube Scholar Award, Drexel Univ., Dept. of Chemistry (2013)

     American Institute of Chemists Baccalaureate Award, Drexel Univ., Dept. of Chemistry (2013).