Rational design of molecular processes: From molecular qubits to AC electrosynthesis

13 Jan 2026 02.00 PM - 03.30 PM CCEB NL Conference Room (02-01I) Current Students, Industry/Academic Partners

Host: Prof. Tan Howe Siang

 

Abstract

Today, theoretical chemistry has developed sufficiently to offer rational design of molecular processes, leading to the development of new materials and reaction tools. In the first half of my talk, I will discuss our recent works on designing organic diradicals as optically addressable molecular spin qubits1–3. This allows for high-precision quantum sensing, with the benefits of molecules being better tunability and scalability. While these design principles were initially applied towards quantum information science applications, we have borrowed similar ideas for chemical synthetic control4. In particular, I will discuss how magnetic fields can guide photoexcited prochiral molecules into a specific chirality, contributing to dynamic kinetic resolution in asymmetric synthesis. In the second half of my talk, I will discuss our theoretical findings on using alternating currents (ACs) to modify the chemoselectivity of an electrochemical reaction5,6. This offers an additional synthetic knob, which multiple experimental studies have leveraged to design greener synthetic protocols. Currently, we are improving the numerical simulations to include complex reaction set-ups. This will provide better predictability by allowing for more realistic simulations of electrosynthetic processes.

 1. Poh, Y. R. et al. Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits. J. Am. Chem. Soc. 146, 15549–15561 (2024).
2. Poh, Y. R. & Yuen-Zhou, J. Enhancing the Optically Detected Magnetic Resonance Signal of Organic Molecular Qubits. ACS Cent. Sci. 11, 116–126 (2025).
3. Poh, Y. R., Chen, X., Cheng, H.-P. & Yuen-Zhou, J. Electron Sextets as Optically Addressable Molecular Qubits: Triplet Carbenes. J. Am. Chem. Soc. 147, 22529–22541 (2025).
4. Poh, Y. R., Koner, A., Reitz, M. & Yuen-Zhou, J. Photoredox Catalysis with Spin Magnetic Field Effects: A Scheme for Chiral Resolution. J. Am. Chem. Soc. jacs.5c11502 (2025) doi:10.1021/jacs.5c11502.
5. Poh, Y. R., Kawamata, Y. & Yuen-Zhou, J. Physicochemical Principles of AC Electrosynthesis: Reversible Reactions. J. Am. Chem. Soc. 146, 24978–24988 (2024).
6. Poh, Y. R. & Yuen-Zhou, J. Stirring Effects on AC-Induced Chemoselectivity in Reversible Electrochemical Reactions. J. Phys. Chem. C 129, 3561–3569 (2025).

Biography

Yong Rui is currently a PhD Candidate in Theoretical and Computational Chemistry at the University of California San Diego (UCSD), where his advisor is Prof. Joel Yuen-Zhou. Prior to that, he completed his undergraduate studies in Chemistry at the National University of Singapore (NUS) and his thesis project on borrowing hydrogen synthesis was advised by Prof. Zhao Yu.

 

 

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