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Despite the development of crystal engineering, it remains a great challenge to predict the crystal structure even for the simplest molecules, and a clear link between molecular and crystal symmetry is missing in general. Here we demonstrate that the two-d ...
Bowl-shaped pi-conjugated compounds offer the possibility to study curvature-dependent host-guest interactions and chemical reactivity in ideal model systems. For surface-adsorbed pi bowls, however, only conformations with the bowl opening pointing away fr ...
We study a two-dimensional two-component Fermi gas with attractive or repulsive short-range interactions at zero temperature. We use Diffusion Monte Carlo with Fixed Node approximation in order to calculate the energy per particle and the opposite spin pai ...
A plasmonic slot waveguide excited by evanescent wave coupling of a silicon strip waveguide is studied to be used as a label-free biosensor. The plasmonic slot waveguide enables strong electric-field enhancement in a small volume inducing higher interactio ...
We present a new method to encapsulate functional liquids into sealed MEMS capsules by fluidic self-assembly. Self-assembly of 200 mu m SU-8 cargos and picoliter liquid co-encapsulation are driven by the interplay of global fluidic drag and short-range cap ...
This thesis introduces modern computational approaches for quantifying and analyzing both intra- and intermolecular interactions. An original formalism to quantify intramolecular interactions ab initio is first introduced. Inspired from intermolecular Symm ...
Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...
The selectivity and speed of many biological transport processes(1) transpire from a 'reduction of dimensionality'(2) that confines diffusion to one or two dimensions instead of three(3). This behaviour remains highly sought after on polymeric surfaces(4) ...
DNA supercoiling plays a role in genetic control by imposing torsional stress. This can induce writhe, which changes the global shape of the DNA. We have used atomistic molecular dynamics simulations to partition the free energy changes driving the writhin ...
We investigate the error made by the pairwise summation (PWS) approximation in three geometries where the exact formula for the Casimir interaction is known: atom-slab, slab-slab, and sphere-slab configurations. For each case, the interactions are calculat ...