Chemistry

We primarily pursue solid-state NMR studies of materials, such as "optically-pumped NMR" of semiconductors (a form of quantum sensing), computation of NMR tensors and predictions of spectra, and research on materials for CO2 capture and sequestration, as well as for hydrogen energy storage and fuels. Much of the work we do is on less-commonly studied NMR species.

Research keywords: Solid-state NMR; Quantum sensing; Materials science

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My group works in theoretical quantum chemistry, with a focus on strongly correlated static electronic structure theory and open quantum system dynamics. We develop methods and algorithms utilizing classical and current noisy-intermediate scale quantum computers.

Research keywords: Theoretical chemistry; Quantum computing; Open quantum systems

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The Wexler group is focused on theoretical materials innovation for renewable energy and environmental applications, with a special emphasis on developing computational methods for the more realistic modeling of interfacial phenomena in electrocatalysis, solar energy conversion, and environmental energy harvesting. I am driven by the prospects of using first-principles calculations, molecular dynamics and Monte Carlo simulations, and machine learning as a synergistic approach for developing a fundamental understanding of complex materials systems, discovering relationships between their structure and function, and identifying promising routes for device optimization.

Research keywords: Computational chemistry; Theoretical chemistry; Materials chemistry

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