FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors
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.
We present first-principles mol. dynamics studies of the reductive C-S bond cleavage reaction in hexathioether complexes of the form [Re(9S3)2]m+ (with 9S3 = 1,4,7 trithiacyclononane and m = 1,2). Our calcns. show that electron transfer and bond dissocn. t ...
The concepts of lifetime and relaxation semiconductors introduced by van Roosbroeck and Casey are reconsidered for amorphous semiconductors and the effect of localized states on the lifetime/relaxation criterion specified: The quantity to be considered is ...
In a molecular semiconductor, the carrier is dressed with a polarization cloud that we treat as a quantum field of Frenkel excitons coupled to it. The consequences of the existence of this electronic polaron on the dynamics of an extra charge in a material ...
Eur. Phys. Soc. by EDP Sciences and Soc. Italiana Fisica2004
This thesis is devoted to the theoretical study, by ab initio numerical methods, of the physical properties of substitutional semiconductor alloys. Nowadays, ab initio numerical methods allow to study quite accurately the physical properties of moderately ...
The electronic structure of cis-bis(4,4'-dicarboxy-2,2'-bipyridine)bis(isothiocyanato)ruthenium(II) and of its ligand 2,2'-bipyridine-4,4'-dicarboxylic acid was studied with electron spectroscopy. Valence level spectra were studied with respect to photoele ...
In a molecular semiconductor, a charged molecule experiences a lattice relaxation which reorganizes it into a cation or an anion-radical. This species is not, in general, a polaron. By using calculations of the geometry and the electronic structure both ab ...
We investigate the interaction of Ti atoms with thin films made of 3,4,9,10 perylenetetracarboxylic dianhydride (PTCDA) molecules by means of self-consistent electronic structure calculations within a generalized gradient approximated density-functional th ...
In this work we apply in a systematic way our multi-determinantal model to calculate the fine structure of the whole atomic multiplet manifold. The key feature of this approach is the explicit treatment of near-degeneracy correlation using ad hoc configura ...