Related papers: Anomalous interfacial electron transfer kinetics i…
Electron transfer (ET) reactions underpin energy conversion and chemical transformations in both biological and abiological systems. The efficiency of any ET process relies on achieving a desired ET rate within an optimal driving force…
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 polaron transformation combined with a…
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-mediated surface photochemistry. In this…
The electrocaloric (EC) effect is the reversible change in temperature and/or entropy of a material when it is subjected to an adiabatic electric field change. Our tight-binding calculations linked to Fermi statistics, show that the EC…
Using molecular simulation and continuum dielectric theory, we consider how electrochemical kinetics are modulated by twist angle in bilayer graphene electrodes. By establishing a connection between twist angle and the screening length of…
Tailoring electron transfer dynamics across solid-liquid interfaces is fundamental to the interconversion of electrical and chemical energy. Stacking atomically thin layers with a very small azimuthal misorientation to produce moir\'e…
The interplay between localized magnetic moments and itinerant electrons gives rise to exotic quantum states in condensed matter systems. Two-dimensional moire superlattices offer a powerful platform for engineering heavy fermion states…
Electrochemical kinetics at electrode-electrolyte interfaces limit performance of devices including fuel cells and batteries. While the importance of moving beyond Butler-Volmer kinetics and incorporating the effect of electronic density of…
In this short review we pass through the milestones in the studies of the electronic topological transitions (ETT) and focus on some recent applications of the ideas worked out in their classical theory. These are: two-dimensional electron…
Interfacial electron transfer (IET) dynamics in 1,1'-dioctadecyl-3, 3, 3', 3'-tetramethylindodicarbocyanine (DiD) dye molecules / indium tin oxide (ITO) film system have been probed at the ensemble and single-molecule level by recording the…
The morphology of interfaces is known to play fundamental role on the efficiency of energy-related applications, such light harvesting or ion intercalation. Altering the morphology on demand, however, is a very difficult task. Here, we show…
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 calculations, electron transfer is typically…
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 key concepts and theories of ET kinetics,…
The localisation of electrons in a lattice potential is an quantum-mechanical phenomenon and is often associated with remarkable physical properties of solids involving electron spins, electric polarisations and topological effects. In…
We present a state-space-based path integral method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. We employ an exact path integral in discrete electronic states and continuous…
High light absorption (~15%) and strong photoluminescence (PL) emission in monolayer (1L) transition metal dichalcogenide (TMD) make it an ideal candidate for optoelectronic applications. Competing interlayer charge (CT) and energy transfer…
Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…
Ever since the initial experimental observation of correlated insulators and superconductivity in the flat Dirac bands of magic angle twisted bilayer graphene, a search for the microscopic description that explains its strong electronic…
Electron transfer (ET) in molecular donor-acceptor dye systems is crucial for charge transport in organic semiconductors. Classically, ET rates should decrease with increasing donor-acceptor distance while the microscopic mechanism is more…
In strongly interacting systems with multiple energy bands, the interplay between electrons with different effective masses and the enlarged Hilbert space drives intricate correlated phenomena that do not occur in single-band systems.…