相关论文: Attochemistry Regulation of Charge Migration
We study the ac conduction in a system of fermions or bosons strongly localised in a disordered array of sites with short-range interactions at frequencies larger than the intersite tunnelling but smaller than the characteristic fluctuation…
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…
We develop a new three-dimensional multiparticle Monte Carlo ({\it 3DmpMC}) approach in order to study the hopping charge transport in disordered organic molecular media. The approach is applied here to study the charge transport across an…
We use density functional theory calculations to study simple but diverse stoichiometries within the novel chemical capacitor (CC) setup. We look at main effects occurring in this device, extremes of the physicochemical properties, and we…
We present a framework dedicated to modelling the resistive switching operation of Valence Change Memory (VCM) cells. The method combines an atomistic description of the device structure, a Kinetic Monte Carlo (KMC) model for the creation…
The electrostatic behaviour of an 1,3-Cyclobutadiene (C$_{4}$H$_{4}$) based Single Molecular Transistor (SMT) has been investigated using the first principle calculation based on Density functional Theory and non-equilibrium Green's…
Observations of single epidermal cells on flat adhesive substrates have revealed two distinct morphological and functional states, namely a non-migrating symmetric unpolarized state and a migrating asymmetric polarized state. These states…
The static topological fractional charge (TFC) in condensed matter systems is related to the band topology and thus has potential applications in topological quantum computation. However, the experimental measurement of these TFCs in…
Intermolecular charge transfer reactions are key processes in physical chemistry. The electron-transfer rates depend on a few system's parameters, such as temperature, electromagnetic field, distance between adsorbates and, especially, the…
Advanced doping strategies enable oxide ceramic functionalities by tailoring bulk defect chemistry and space-charge-layer (SCL) behavior at interfaces. Charge transition levels (CTLs), defined as the Fermi level at which a defect changes…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
Charge fractionalization is a possible emergent excitation in a low-dimensional system of interacting electrons. A known example is that of fractional charges in the fractional quantum Hall effect (FQHE) regime, which is a consequence of…
The Berry curvature (BC), a quantity encoding the geometry of electronic wavefunctions, governs various electronic transport effects in quantum materials. In magnetic systems, the BC is reponsible for the intrinsic part of the anomalous…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
Ultrafast laser excitation can create coherent superpositions of electronic states in molecules and trigger ultrafast flow of electron density on few- to sub-femtosecond time scales. While recent attosecond experiments have addressed…
Models for same-material contact electrification in granular media often rely on a local charge-driving parameter whose spatial variations lead to a stochastic origin for charge exchange. Measuring the charge transfer from individual…
We discover a new type of nonequilibrium phase transition in a model of chromatin dynamics, which accounts for the coherent motions that have been observed in experiment. The coherent motion is due to the long-range cooperation of molecular…
Proton-coupled electron transfer (PCET) is the underlying mechanism governing important reactions ranging from water splitting in photosynthesis to oxygen reduction in hydrogen fuel cells. The interplay of proton and electronic charge…
Systems containing the ideal kagome lattice can exhibit several distinct and novel exotic states of matter. One example of such systems is a recently discovered $A$V$_{3}$Sb$_{5}$ ($A$ = K, Rb, and Cs) family of compounds. Here, the…
Binary collisions of the gyrating charged particles in an external magnetic field are considered within a classical second-order perturbation theory, i.e., up to contributions which are quadratic in the binary interaction, starting from the…