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Proton-coupled electron transfers (PCET) are elementary steps in electrocatalysis. However, accurate calculations of PCET rates remain challenging, especially considering nuclear quantum effects (NQEs) under a constant potential condition.…
We investigate photoinduced proton-coupled electron transfer (PI-PCET) reaction through a recently devel- oped quasi-diabatic (QD) quantum dynamics propagation scheme. This scheme enables interfacing accurate diabatic-based quantum dynamics…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
We study the counting statistics for electrons and photons being emitted from a driven two level quantum dot. Our technique allows us to calculate their mutual correlations as well. We study different transport configurations by tuning the…
Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic understanding of PCET. However, consideration of the quantum…
Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet capturing and disentangling the coupled motions of electrons, protons, and solvent has remained a major experimental challenge.…
Periodic driving of quantum dots is analyzed as a basis for developing dynamic switching devices. We study transport through periodically modulated energy levels which are coupled to leads via tunneling coefficients. Utilizing Floquet…
An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
A novel quantum dynamical model based on the dissipative quantum dynamics of open quantum systems is presented. It allows the treatment of both deep-inelastic processes and quantum tunneling (fusion) within a fully quantum mechanical…
We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
The relaxation dynamics of correlated electron transport (ET) along molecular chains is studied based on a substantially improved numerically exact path integral Monte Carlo (PIMC) approach. As archetypical model we consider a Hubbard chain…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
Stochastic systems feature, in general, both coherent dynamics and incoherent transitions between different states. We propose a method to identify the coherent part in the full counting statistics for the transitions. The proposal is…
Here we report an observation of cation-dependent nonadiabaticity in a proton-coupled electron transfer electrode process (PCET) during hydrogen evolution at electrified interfaces of Au(111) single-crystal electrode and electrolytes by…
Numerical simulations of plasma flows are crucial for advancing our understanding of microscopic processes that drive the global plasma dynamics in fusion devices, space, and astrophysical systems. Identifying and classifying particle…
Manifestations of quantum coherence in the electronic conductance through nearly closed quantum dots in the Coulomb blockade regime are addressed. We show that quantum coherent tunneling processes explain some puzzling statistical features…
We present an interpolative method for describing coherent transport through an interacting quantum dot. The idea of the method is to construct an approximate electron self-energy which becomes exact both in the limits of weak and strong…
We investigate cross-correlations in the tunneling currents through two parallel quantum dots coupled to independent electrodes and gates and interacting via an inter-dot Coulomb interaction. The correlations reveal additional information,…