Related papers: Estimating Reaction Rate Constants from Impedance …
In this work we study, at the single molecular level, the thermodynamic and dynamic characteristics of an enzymatic reaction comprising a rate limiting step. We investigate how the stability of the enzyme-state stationary probability…
The performance of electron energy-loss spectrometers can often be limited by their electron-optical aberrations. Due to recent developments in high energy-resolution and momentum-resolved electron energy loss spectroscopy (EELS), there is…
Electrochemical Impedance Spectroscopy (EIS) is a crucial technique for assessing corrosion of a metallic materials. The analysis of EIS hinges on the selection of an appropriate equivalent circuit model (ECM) that accurately characterizes…
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…
Five bimetallic electrocatalysts (ECs) including a carbon nitride (CN) support are synthesised through the pyrolysis of a solid precursor obtained through sol-gel and gel-plastic processes. The resulting ECs are characterised through…
Our ability to calculate rates of biochemical processes using molecular dynamics simulations is severely limited by the fact that the time scales for reactions, or changes in conformational state, scale exponentially with the relevant…
Aims: To calculate transition rates from ground and excited states in neutral oxygen atoms due to electron collisions for non-LTE modelling of oxygen in late-type stellar atmospheres, thus enabling reliable interpretation of oxygen lines in…
Despite inherently poor interlayer conductivity, photodetectors made from few-layer devices of 2D transition metal dichalcogenides (TMDs) such as WSe$_2$ and MoS$_2$ can still yield a desirably fast ($\leq$90 ps) and efficient…
Despite numerous experimental and theoretical studies devoted to the oxygen evolution reaction, the mechanism of the OER on transition metal oxides remains controversial. This is in part owed to the ambiguity of electrochemical parameters…
We present an approach using a combination of coupled channel scattering calculations with a machine- learning technique based on Gaussian Process regression to determine the sensitivity of the rate constants for non-adiabatic transitions…
Calculation of the coherent nonlinear response of a system is essential to correctly interpret results from advanced techniques such as two-dimensional coherent spectroscopy (2DCS). Usually, even for the simplest systems, such calculations…
Para- and ortho- isomers of water have different chemical and physical properties. Excitations by magnetic field, laser emission or hydrodynamic cavitation are reported to change energetic levels and spin configurations of water molecules…
Chemical energy storage is an attractive solution to secure a sustainable energy supply. It requires an electrocatalyst to be implemented efficiently. In order to rationally improve the electrocatalyst materials and thereby the reaction…
Analysis of Electrochemical Impedance Spectroscopy (EIS) data for electrochemical systems often consists of defining an Equivalent Circuit Model (ECM) using expert knowledge and then optimizing the model parameters to deconvolute various…
We introduce a path sampling method for the computation of rate constants for systems with a highly diffusive character. Based on the recently developed algorithm of transition interface sampling (TIS) this procedure increases the…
The solid electrolyte interphase SEI critically dictates the cyclability and Coulombic efficiency of sodium-metal batteries, yet its dynamic formation mechanisms and atomic-scale evolution during electrochemical cycling remain elusive due…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
In this paper we develop an analytical framework for the study of electrochemical impedance of mixed ionic and electronic conductors (MIEC). The framework is based on first-principles and it features the coupling of electrochemical…
Biologically inspired event-based vision sensors (EVS) are growing in popularity due to performance benefits including ultra-low power consumption, high dynamic range, data sparsity, and fast temporal response. They efficiently encode…
Pump-probe electron energy-loss spectroscopy (EELS) with femtosecond temporal resolution will be a transformative research tool for studying non-equilibrium chemistry and electronic dynamics of matter. In this paper, we propose a new…