Li and Na Diffusion in TiO2 from Quantum Chemical Theory versus Electrochemical Experiment
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.
G protein-coupled receptors play essential roles in cellular processes such as neuronal signaling, vision, olfaction, tasting, and metabolism. As GPCRs are the most important drug targets, understanding their interactions with ligands is of utmost importan ...
Trinuclear metallamacrocycles can be obtained by reactions of (arene)Ru, CpRh and CpIr complexes with pyridonate ligands. Using 3-oxy-pyridonate as the bridging ligand, organometallic analogues of 12-crown-3 are formed, which display an extremely high af ...
We report UV photodissociation (UVPD) spectra of dibenzo-18-crown-6 (DB18C6) complexes with alkali metal ions (Li+, Na+, K+, Rb+, and Cs+) in a cold, 22-pole ion trap. All the complexes show a number of vibronically resolved bands, but the vibronic structu ...
The photoexcitation and photoionization dynamics of sodium atoms deposited on the surface of helium nanodroplets and aromatic molecules (aniline, phenol and toluene) embedded in the interior of droplets have been investigated by a variety of spectroscopic ...
For the low-spin t2g6 Ru(OH2)62+ (ΔV⧧ = −0.4 cm3 mol-1) and Rh(OH2)63+ (ΔV⧧ = −4.2 cm3 mol-1) hexaaquaions, the respective Id and Ia water exchange mechanisms had been assigned, mainly on the basis of activation volumes ΔV⧧ and entering ligands effects for ...
We study proton diffusion in amorphous SiO2 from the atomic scale to the long-range percolative regime. Ab initio molecular dynamics suggest that the dominant atomic process consists in cross-ring interoxygen hopping assisted by network vibrations. A stati ...
An Ia mechanism was assigned for water exchange on the hexaaquaions Rh(OH2)63+ and Ir(OH2)63+ on the basis of negative ΔV⧧ experimental values (−4.2 and −5.7 cm3 mol-1, respectively). The use of ΔV⧧ as a mechanistic criterion was open to debate primarily b ...
Quantum mechanics/molecular mechanics (QM/MM) Car-Parrinello simulations were performed to estimate the coordination numbers of K+ and Na+ ions in the selectivity filter of the KcsA channel, and in water. At the DFT/BLYP level, K+ ions were found to displa ...
Evidence is presented of an unusual Rydberg system consisting of a helium nanodroplet containing a positively charged sodium ion and an orbiting electron. Rydberg states of this system with principal quantum number n
Methanol dehydrogenation to formaldehyde was conducted in a fixed-bed flow reactor with sodium carbonate catalyst mixed with active carbons or transition metals. The additives promoted the reaction rate at 880-970 K without modifying formaldehyde selectivi ...
