Reactivity and energy level of a localized hole in liquid water

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

Battery research often encounters the challenge of determining chemical information, such as composition and elemental oxidation states, of a layer buried within a cell stack in a non-destructive manner. Spectroscopic techniques based on X-ray emission or ...

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

The concept of soliton gas was introduced in 1971 by Zakharov as an infinite collection of weakly interacting solitons in the framework of Korteweg-de Vries (KdV) equation. In this theoretical construction of a diluted (rarefied) soliton gas, solitons with ...

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

This thesis is a detailed description of three experimental investigations on aqueous interfaces. All projects made use of the microjet technology or the more recently developed flat-jet technique which enables the implementation of liquid water in vacuum ...

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Achieving a low contact resistance has been an important issue in the design of two-dimensional (2D) semiconductor-metal interfaces. The metal contact resistance is dominated by interfacial interactions. Here, we systematically investigate 2D semiconductor ...

In crowding,1-7 objects that can be easily recognized in isolation appear jumbled when surrounded by other elements.8 Traditionally, crowding is explained by local pooling mechanisms,3,6,9-15 but many findings have shown that the global configuration of th ...

This thesis presents the first cavity quantum electrodynamics experiments performed with a degenerate gas of

^6

Li with strong atom-atom interactions. The first part of this manuscript describes the design and the building of the apparatus that has been e ...

Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. However, being weak in nature, metal luminescence remains poorly understood, its ...

We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, via chemical-shift-driven NMR crystallography. The ensemble of preferred structures allows us to identify ...

Dispersion of objects in a fluid phase can be classified as solutions (Gibbs free energy of mixing, Delta G(mix) < 0) or suspensions (Delta G(mix) > 0) depending on their thermodynamic stability. Small objects tend to form solutions, larger ones suspension ...

A catalyst possessing a broad substrate scope, in terms of both turnover and enantioselectivity, is sometimes called "general". Despite their great utility in asymmetric synthesis, truly general catalysts are difficult or expensive to discover via traditio ...

The hydrogen evolution reaction is the most prominent parasitic reaction for aqueous battery chemistries. Although water-in-salt electrolytes show greatly enhanced electrochemical stability, increasing the voltage of aqueous batteries further by lowering t ...

We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...

Water splitting is a promising approach for storing intermittent renewable energies, such as sunlight in the clean chemical bonds as a hydrogen fuel. Two water-soluble octahedral cobalt (III) complexes, [Co(bpb)(OAc)(H2O)], 1, (bpb(2-) = N,N' -bis[(2-pyrid ...

TaAs is a prime example of a topological semimetal with two types of Weyl nodes, W-1 and W-2, whose bulk signatures have proven elusive. We apply Landau level spectroscopy to crystals with multiple facets and identify-among other low-energy excitations bet ...

Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with nontrivial linear ...

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Reactivity and energy level of a localized hole in liquid water

Chattez avec Graph Search

Overcoming the probing-depth dilemma in spectroscopic analyses of batteries with muon-induced X-ray emission (MIXE)

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Soliton gas: Theory, numerics, and experiments

A complete description of thermodynamic stabilities of molecular crystals

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Spectroscopy and dynamics at liquid water interfaces

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Investigation of Interface Interactions Between Monolayer MoS2 and Metals: Implications on Strain and Surface Roughness

Unlocking crowding by ensemble statistics

Cavity Quantum Electrodynamics with strongly correlated fermions

Quantum-mechanical effects in photoluminescence from thin crystalline gold films

Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography

Experimental Method to Distinguish between a Solution and a Suspension

A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

Niobium oxide anode materials with suppressed activity toward hydrogen evolution reaction for aqueous batteries

Frustrated magnets in the limit of infinite dimensions: Dynamics and disorder-free glass transition

Co(III) carboxamide complexes as electrocatalysts for water splitting

Addressing shape and extent of Weyl cones in TaAs by Landau level spectroscopy

Type-I antiferromagnetic Weyl semimetal InMnTi2

Solvation Free Energies from Machine Learning Molecular Dynamics