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We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, t ...
We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...
In a recent paper [Phys. Rev. B 90, 125102 ( 2014)], we showed that the random phase approximation with exchange (RPAx) gives accurate total energies for a diverse set of systems including the high and low density regime of the homogeneous electron gas, th ...
Ozonation, which is widely used for drinking water disinfection, has recently been applied to mitigate potentially harmful effects of micropollutants (e.g., pharmaceuticals, personal care products, pesticides, etc.) present in municipal wastewater effluent ...
In this work, we show how to obtain efficient dynamic nuclear polarization (DNP) enhanced Cl-35 solid-state NMR (SSNMR) spectra at 9.4 T and demonstrate how they can be used to characterize the molecular-level structure of hydrochloride salts of active pha ...
We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit and implicit solva ...
The design of multitarget-directed ligands is a promising strategy for discovering innovative drugs. Here, we report a mechanistic study that clarifies key aspects of the dual inhibition of the fatty acid amide hydrolase (FAAH) and the cyclooxygenase (COX) ...
We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specifi ...
The octanol/water partition coefficient, logP, is one of the most important physico-chemical parameters for the development of new metal-based anticancer drugs with improved pharmacokinetic properties. This study addresses an issue with the absence of publ ...
The generation of a quantum fluid of dressed photons at room temperature is experimentally demonstrated in an InGaN microcavity which is divided into two-and one-dimensional sections, resulting in single- and switchable multilevel coherent light emission. ...
