Related papers: Reaction dynamics of lithium-mediated electrolyte …
Electrode morphology critically determines the stability and efficiency of lithium metal anodes, yet no predictive framework has explained how measurable parameters control deposition. Here we introduce the first theoretical model of…
Machine learning interatomic potentials (MLIPs) offer near-ab initio accuracy with the efficiency of classical force fields, making them attractive for modeling electrolytes. Collecting a diverse training set is essential for their accuracy…
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can…
Establishing a mapping between nanocatalysts structure and their catalytic properties is essential for efficient design. To this end, we demonstrate the accuracy of a general machine learning framework on a representative and challenging…
Large thermal fluctuations of the liquid phase obscure the weak macroscopic electric field that drives electrochemical reactions, rendering the extraction of reliable interfacial charge distributions from ab initio molecular dynamics…
Using scanning tunneling microscopy and spectroscopy we investigate the adsorption properties and ring-closing reaction of a diarylethene derivative (C5F-4Py) on a Ag(111) surface. We identify an electron-induced reaction mechanism, with a…
Lying-standing transitions in the first molecular monolayer at organic-inorganic interfaces strongly influence interface dipoles, energy-level alignment, and growth modes, yet their collective kinetics remain difficult to predict. Here, we…
Collision cross sections and rate constants between two ground- state oxygen molecules are investigated theoretically at translational energies below $\sim 1$K and in zero magnetic field. We present calculations for elastic and spin-…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
The electrolysis of CO$_2$ in molten carbonate has been introduced as an alternative mechanism to synthesize carbon nanomaterials inexpensively at high yield. Until recently, CO$_2$ was thought to be unreactive, making its removal a…
Methane autothermal reforming has been studied using comprehensive, detailed microkinetic mechanisms, and a hierarchically reduced rate expression has been derived without apriori assumptions. The microkinetic mechanism is adapted from…
Organic synthesis stands as a cornerstone of the chemical industry. The development of robust machine learning models to support tasks associated with organic reactions is of significant interest. However, current methods rely on…
We present a new deep learning-based machine learning potential (MLP) for molecular dynamics simulations of solid carbon monoxide (CO), capable of accurately describing CO vibrations both in the fundamental state and in highly excited…
The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation,…
Ultracold collisions of LiO molecules in the $^{2}\Pi_{3/2}$ ground state are considered, under the influence of either an external magnetic or electric field. Inelastic collisions are shown to be suppressed in the presence of modest…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…
We present a continuum model for symmetry-breaking phase transformations in intercalation compounds, based on Ericksen's multi-well energy formulation. The model predicts the nucleation and growth of crystallographic microstructures in…
Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For instance, polar and protic solvents can…
Dilute solutions of strongly charged polymer electrolytes undergo, upon addition of multivaltent salt to the solutions, a phase transition from extended conformations to collapsed or bundled ones. Upon further addition of salt they…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…