相关论文: Theory of coupled ion-electron transfer kinetics

Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moir\'e system for studying and designing correlated electron physics. In this work, by combining large-scale first principle calculation and…

In molecular simulations, machine-learning force fields can achieve ab initio accuracy at a lower cost but remain limited in the explicit modeling of electrons. In this work, we develop an electron-aware machine-learning force field, in…

We propose a new quantum transition-state theory for calculating Fermi's golden-rule rates in complex multidimensional systems. This method is able to account for the nuclear quantum effects of delocalization, zero-point energy and…

We develop a theoretical approach to study the transient dynamics and the time-dependent statistics for the Anderson-Holstein model in the regime of strong electron-phonon coupling. For this purpose we adapt a recently introduced…

Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…

Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…

Conduction of electrons in matter is ultimately described by quantum mechanics. Yet at low frequency or long time scales, low temperature quantum transport is perfectly described by this very simple idea: electrons are emitted by the…

This work presents a rigorous statistical mechanical theory of solvation free energies, specifically useful for describing the long-range nature of ions in an electrolyte solution. The theory avoids common issues with field theories by…

Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…

We develop a theory of electron transport through quantum dots that are weakly coupled to ferromagnetic leads. The theory covers both the linear and nonlinear transport regime, takes non-collinear magnetization of the leads into account,…

In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT Schrodinger equation due to electron…

We investigate time-dependent electron transfer (ET) in benchmark donor-bridge-acceptor systems. For the small bridge sizes studied, we obtain results far different from the perturbation theory which underlies scattering-based approaches,…

We discuss the origin of Warburg's impedance in electrolytic cells containing only one group of positive and one group of negative ions. Our analysis is based on the Poisson-Nernst-Planck model, where the generation-recombination phenomenon…

The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…

Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…

Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammonia solutions (MAS). We evaluate dielectric, optical, and…

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 change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…

We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…

The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…