Research
Research
Research
Research
85+ open-access research outputs.
Despite the long history of electrochemistry, there is a lack of quantitative algorithms that rigorously correlate experiment with theory. Electrochemical modeling has had advanced across empirical, a…
With the rapid development of nanophotonics and cavity quantum electrodynamics, there has been growing interest in how confined electromagnetic fields modify fundamental molecular processes such as el…
Marcus theory famously predicts that electron-transfer rates decrease once the thermodynamic driving force exceeds the reorganization energy. Yet many systems instead exhibit Rehm-Weller kinetics, in …
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates ke…
Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer from the reactant t…
The Marcus theory of electron transfer assumes that diabatic energy gaps are sampled from a single ensemble. This assumption can break down in spatially anisotropic environments, such as Faradaic reac…
Marcus theory is the workhorse of theoretical chemistry for predicting the rates of charge and energy transfer. Marcus theory overwhelmingly agrees with experiment -- both in terms of electron transfe…
We investigate the applicability of the Condon approximation (i.e. the notion that the diabatic coupling is invariant to geometry) in the context of both electron transfer (ET) and triplet energy tran…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculatio…
On-surface synthesis has allowed for the tuneable preparation of numerous molecular systems with variable properties. Recently, we demonstrated the highly selective synthesis of kekulene (>99%) on Cu(…
Non-equilibrium molecular-scale dynamics, where fast electron transport couples with slow chemical state evolution, underpins the complex behaviors of molecular memristors, yet a general model linking…
Ultrafast multistage electron transfer (ET) in molecular systems with multiple redox centers is fundamental to photochemical energy conversion, including processes in natural photosynthesis, molecular…
This study systematically investigates the regulation mechanisms of backbone topology (tri-/tetracyclic arenes), substitution positions, and functional groups on charge transport properties through mo…
We develop a theoretical framework for electron transfer (ET) at graphene defects, treating the surface as a Dirac cone with a localized defect state coupled to a vibrational environment. Using a pola…
We introduce a unified statistical framework for quantifying system-environment coupling by treating the interaction energy $V_\mathcal{SE}$ as a stochastic variable. Using a reference-particle decomp…
Electron transfer reactions play an essential role in many chemical and biological processes. Fermi's Golden rule, which assumes that the coupling between electronic states is small, has formed the fo…
The Floquet-Magnus and Fer expansion schemes were introduced in solid-state nuclear magnetic resonance (NMR) in 2011 and 2006, respectively. Key features of the Floquet magnus expansion are its abilit…
It is well known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, as expected from Ferm…
Catalyzing reactions effectively by vacuum fluctuations of electromagnetic fields is a significant challenge within the realm of chemistry. Different from most studies based on vibrational strong coup…
Electron transfer (ET) at molecule-metal or molecule-semiconductor interfaces is a fundamental reaction that underlies all electro-chemical and molecular electronic processes as well as substrate-medi…
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