相关论文: Transition state redox during dynamical processes …

In recent years, bound states in continuum (BICs) have gained significant value for practitioners in both theoretical and applied photonics. This paper focuses on devices that utilize non-homogeneous thin patterned laminae. The properties,…

We investigate fluctuations in the average speed or current of a self-interacting diffusion (SID) on a ring, mimicking the non-Markovian behaviour of an agent influenced by its own path. We derive the SID's phase diagram, showing a…

This work explores the consequences of introducing a piezoelectric gate barrier in a normal field-effect transistor. Because of the positive feedback of strain and piezoelectric charge, internal charge amplification occurs in such an…

We predict anomalous atomic-scale 0-pi transitions in a Josephson junction with a ferromagnetic-insulator (FI) barrier. The ground state of such junction alternates between 0- and pi-states when thickness of FI is increasing by a single…

The effect of a diffusivity edge is studied in a system of scalar active matter confined by a periodic potential and driven by an externally applied force. We find that this system shows qualitatively distinct stationary regimes depending…

Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…

Motivated by the existence of metal-insulator transition in one-dimensional non-interacting fermions in quasiperiodic and pseudorandom potentials, we studied interacting spinless fermion models using exact many-body Lanczos diagonalization…

We compare a recent excitation chain argument for the glass transition with the earlier random first order transition theory. The key equation determining the activation barriers and size of cooperatively rearranging regions has the same…

Dynamical systems for kinetic energy harvesting have recently been designed that use nonlinear mechanical resonators and corresponding transducers to create electrical output. Nonlinearities are important for providing a broadband input…

We explore sequential escape behaviour of coupled bistable systems under the influence of stochastic perturbations. We consider transient escapes from a marginally stable "quiescent" equilibrium to a more stable "active" equilibrium. The…

We propose that the pseudogap state observed in the transition metal oxides can be explained by a three-dimensional flux state, which exhibits spontaneously generated currents in its ground state due to electron-electron correlations. We…

A comprehensive uncertainty quantification framework has been developed for integrating computational and experimental kinetic data and to identify active sites and reaction mechanisms in catalysis. Three hypotheses regarding the active…

We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rotor (AHR) potential energy curve for the parahydrogen dimer.…

We study Coulomb drag between an active layer with a clean electron liquid and a passive layer with a pinned electron lattice in the regime of fast intralayer equilibration. Such a two-fluid system offers an experimentally realizable way to…

We investigate the transport of interacting active run-and-tumble particles moving under an external drift force through a periodic array of obstacles for increasing drive amplitudes. For high activity where the system forms a motility…

The reversibility and cyclability of anionic redox in battery electrodes hold the key to its practical employments. Here, through mapping of resonant inelastic X-ray scattering (mRIXS), we have independently quantified the evolving redox…

In this paper, we study continuous-state interacting multi-type branching processes with immigration (CIMBI processes), where inter-specific interactions -- whether competitive, cooperative, or of a mixed type -- are proportional to the…

There are various quantum chemical approaches for an ab initio description of transfer integrals within the framework of Marcus theory in the context of electron transfer reactions. In our article we aim to calculate transfer integrals in…

Based on the reduced density matrix method, we compare two different approaches to calculate the dynamics of the electron transfer in systems with donor, bridge, and acceptor. In the first approach a vibrational substructure is taken into…

We overview the concept of dynamical phase transitions in isolated quantum systems quenched out of equilibrium. We focus on non-equilibrium transitions characterized by an order parameter, which features qualitatively distinct temporal…