Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
Graph Chatbot
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.
The reactivity of phenolic compounds can be drastically affected by the electronic nature of substituents and by their positions in the aromatic ring. In this work, structure effect on the photoreactivity via TiO2 catalysis is studied using several substit ...
The contribution of the solvation energies to the assembly of polynuclear helicates reduces the free energy of intermetallic repulsion, DEMM, in condensed phase to such an extent that stable D3-symmetrical tetranuclear lanthanide-containing triplestranded ...
A novel experimental set-up was used to study superstable (magic) Ba-C-60 and K-C-60 compound clusters. The most stable systems observed cannot be rationalized by simple electronic or by geometrical shell filling arguments. Annealing the clusters past the ...
We derived an orbital dependent Kohn-Sham based scheme for the correction of the self-interaction error in DFT, which is particularly suited for the study of open shell molecular systems. Our approach is based on a weighted form of the Perdew and Zunger (P ...
In this paper we evaluate the free energy of the dilute p-spin model at finite temperature. Franz et al gave the first step to rigourize the replica solution for the dilute p-spin model by proving that the solution given by the Parisi replica scheme is a l ...
We have developed a simple and quant. explanation for the relatively low melting temps. of ionic liqs. (ILs). The basic concept was to assess the Gibbs free energy of fusion (ΔfusG) for the process IL(s) -> IL(l), which relates to the m.p. ...
H2S adsorption and dissociation on the gallium-rich GaAs( 001)- 4 x 2 surface is investigated using hybrid density functional theory. Starting from chemisorbed H2S on the GaAs( 001)- 4 x 2 surface, two possible reaction routes have been proposed. We find t ...
Patients with hemispatial neglect restricted to near (within reaching distance) or to far space (beyond reaching distance) have been described. This constitutes a double-dissociation considered by current neurocognitive thinking as compelling evidence for ...
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer distance decreas ...
We study tagged particle diffusion at large packing fractions, for a model of particles interacting with a generalized Lennard-Jones 2n-n potential, with large n. The resulting short range potential mimics interactions in colloidal systems. In agreement wi ...