相关论文: Transition state redox during dynamical processes …
We study the thermal escape problem in the low damping limit. We find that finiteness of the barrier is crucial for explaining the thermal activation results. In this regime low barrier non-equilibrium corrections to the usual theories…
The modeling of finite-extent semiconductor nanostructures that are embedded in a host material requires the numerical treatment of the boundary in a finite simulation domain. For the study of a self-assembled InAs dot embedded in GaAs,…
Exploring nonlinear chemical dynamic systems for information processing has emerged as a frontier in chemical and computational research, seeking to replicate the brain's neuromorphic and dynamic functionalities. We have extensively…
An activated process consists of energy activation and barrier crossing; the former is a prerequisite for the latter. Barrier crossing has been studied extensively, but energy activation has been overlooked due to a lack of means to gauge…
$0^+$, $1^-$, $2^+$, and $3^-$ excitations of $^{28}\textrm{Si}$ are investigated via proton and $\alpha$ inelastic scattering off $^{28}\textrm{Si}$. The structure calculation of $^{28}\textrm{Si}$ is performed with the energy variation…
The relationship between charge and structure dictates the properties of electrochemical systems. For example, reversible Na-ion intercalation - a low-cost alternative to Li-ion technology - often induces detrimental structural phase…
A system containing a pre-steady state standard (non-autocatalytic) reaction, with multiple paths, evolves toward a kinetic state with the minimum attainable activation free energy. Displacement of the path frequency distribution in this…
Thermal activation of dislocations is critical for predicting the mechanical response of materials under common experimental conditions. According to transition state theory (TST), the rate for the system to overcome free energy barriers…
Liquid states theories have emerged as a numerically efficient alternative to costly molecular dynamics simulations of electron transfer reactions in solution. In a recent paper [Chem. Sci., 2019, 10, 2130], we introduced the framework to…
The barrier formation for metal/organic semiconductor interfaces is analyzed within the Induced Density of Interface States (IDIS) model. Using weak chemisorption theory, we calculate the induced density of states in the organic energy gap…
We investigate bias-driven non-equilibrium quantum phase transitions in a paradigmatic quantum-transport setup: an interacting quantum dot coupled to non-interacting metallic leads. Using the Random Phase Approximation, which is exact in…
We present here a formally exact model for electronic transitions between an initial (donor) and final (acceptor) states linked by an intermediate (bridge) state. Our model incorporates a common set of vibrational modes that are coupled to…
The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pairs. These changes are inherently discrete and abrupt in the…
We study three different experiments that involve dry friction and periodic driving, and which employ both single and many-particle systems. These experimental set-ups, besides providing a playground for investigation of frictional effects,…
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…
We study a two-dimensional fermionic QFT used to model 1D strongly correlated electrons in the presence of a time-dependent impurity that drives the system out of equilibrium. In contrast to previous investigations, we consider a dynamic…
This paper is a preliminary work to address the problem of dynamical systems with parameters varying in time. An idea to predict their behaviour is proposed. These systems are called \emph{transient systems}, and are distinguished from…
Transition state theory formally provides a simplifying approach for determining chemical reaction rates and pathways. Given an underlying potential energy surface for a reactive system, one can determine the dividing surface in phase space…
Major efforts in recent years have been directed towards understanding molecular transport in polymeric membranes, in particular reverse osmosis and nanofiltration membranes. Transition-state theory is an increasingly common approach to…
In this paper, we investigate if it occurs a phase transition for a system of classical dimers adsorbed on a 3-4 lattice in the thermodynamic limit. We define four types of bonds (denoted by the dimers activities adsorbed in her, $x$, $y$,…