Understanding and Minimizing Density Functional Failures Using Dispersion Corrections
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 Kohn-Sham formulation of density functional theory (DFT) has posed itself as one of the most popular and versatile methods for condensed phase studies owing to its reasonable accuracy and affordable computational cost. DFT, in principle, yields exact g ...
Within the Born-Oppenheimer picture of the electronic Schrödinger equation the external potential due to the nuclei influences the resulting expectation values during the self consistent field procedure. In this thesis, the optimization and the benefit of ...
We studied protons attached to bridging O atoms in the vicinity of the Si(100)-SiO2 interface through density-functional calculations for realistic interface models. These protons do not disrupt the bonding network except in the case of strained SiO bonds ...
This thesis deals with the self-organization of individual building blocks, specifically organic molecules and metal atoms, into supramolecular structures on metal surfaces under ultra high vacuum conditions (UHV). Self-organization of supramolecular syste ...
The trigonal planar geometry of the nitrogen atom in commonly used phosphoramidite ligands is not in line with the traditional valence shell electron pair repulsion (VSEPR) model. In this work, the effects governing nitrogen configuration in several substi ...
The invention relates to new proteins called alkylcytosine transferases (ACTs) derived from O-alkylguanine-DNA alkyltransferase, and to substrates for ACTs specifically transferring a label to these ACTs and to fusion proteins comprising these. The subs ...
The invention relates to substrates for O-alkylguanine-DNA alkyltransferases (AGT) of formula R1-A-X-CH2-R3-R4-L1, wherein A is a group recognized by AGT as a substrate, X is oxygen or sulfur, R1 is a group -R2-L2 or a group R5, R2 and R4 are, independe ...
A series of lanthanide adducts with different amounts of 1,10-phenanthroline, chloride ions, and water molecules in the inner and outer coordination spheres are investigated with the aim of relating the chemical bonding pattern in the crystals to the lumin ...
Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...
Oxygen vacancy migration is studied in monoclinic HfO2 and across its interface with SiO2 through density functional calculations. In HfO2, long-range diffusion shows activation barriers of 2.4 and 0.7 eV for the neutral and doubly positively charged vacan ...
