The Solvation Entropy of Different Simulation Models of the Hydrated Electron
Published in The Journal of Physical Chemistry Letters, 2025
Recommended citation: J. Phys. Chem. Lett. 2025, XXXX, XXX, XXX-XXX
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Publications
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Journal Articles
Potentials of mean force fail to describe chemical bond-breaking in solution
Published in The Journal of Chemical Physics, 2025
Recommended citation: J. Chem. Phys. 163, 154505 (2025)
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How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron
Published in The Journal of Chemical Physics, 2025
Recommended citation: J. Chem. Phys. 162, 110901 (2025)
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Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor
Published in Journal of Chemical Theory and Computation, 2024
Recommended citation: J. Chem. Theory Comput. 2024, 20, 21, 9571–9579
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How to Probe Hydrated Dielectrons Experimentally: Ab Initio Simulations of the Absorption Spectra of Aqueous Dielectrons, Electron Pairs, and Hydride
Published in The Journal of Physical Chemistry Letters, 2024
Recommended citation: J. Phys. Chem. Lett. 2024, 15, 38, 9557–9565
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Simulating the Competitive Ion Pairing of Hydrated Electrons with Chaotropic Cations
Published in The Journal of Physical Chemistry B, 2024
Recommended citation: J. Phys. Chem. B 2024, 128, 35, 8557–8566
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Roles of H-Bonding and Hydride Solvation in the Reaction of Hydrated (Di)electrons with Water to Create H2 and OH–
Published in Journal of Chemical Theory and Computation, 2024
Recommended citation: J. Chem. Theory Comput. 2024, 20, 16, 7337–7346
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Partial Molar Solvation Volume of the Hydrated Electron Simulated Via DFT
Published in The Journal of Physical Chemistry B, 2024
Recommended citation: J. Phys. Chem. B 2024, 128, 10, 2425–2431
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Using Machine Learning to Understand the Causes of Quantum Decoherence in Solution-Phase Bond-Breaking Reactions
Published in The Journal of Physical Chemistry Letters, 2024
Recommended citation: J. Phys. Chem. Lett. 2024, 15, 4, 903–911
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