Exploring the Limits of DFT for Interaction Energies of Molecular Precursors to Organic Electronics
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.
Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...
Using a density-functional approach, we investigate the reactivity of supported metal nanoclusters. We focus on the sequential adsorption of N-2 molecules on a Fe nanocluster supported by an MgO substrate. For an increasing number of N atoms preadsorbed on ...
Sequential adsorption of N atoms on a MgO(100) supported Fe-7 cluster is studied using a density functional approach. For the number of adsorbates varying between one and six, the most favorable adsorption geometries are determined and the corresponding po ...
We add an effective atom-centered nonlocal term to the exchange-correlation potential in order to cure the lack of London dispersion forces in std. d. functional theory. Calibration of this long-range correction is performed using d. functional perturbatio ...
