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Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...
Nonlocal electromagnetic effects of graphene arise from its naturally dispersive dielectric response. We present semianalytical solutions of nonlocal Maxwell's equations for graphene nanoribbon arrays with features around 100 nm, where we found prominent d ...
Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on ...
We derive a Bohmian trajectory-based quantum dynamics approach for the calculation of adiabatic and nonadiabatic quantum effects in ab initio on-the-fly molecular dynamics simulations. The method is designed for calculations in the full, unconstrained, pha ...
Propagating spin-wave spectroscopy is reported for two-dimensional CoFeB antidot lattices (ADLs) with perpendicular-to-plane magnetization. The magnonic crystals consist of square lattices of 190 nm diameter holes with different periods p. At p = 600 nm, t ...
Sʼappuyant sur les travaux de recherche menés au sein du Laboratoire d'architecture et technologies durables de lʼEcole Polytechnique Fédérale de Lausanne et sur différents projets développés au sein de l'agence Bauart, le présent article propose et dévelo ...
Editions de la Villette, Collection Etudes et Recherches2012
High-resolution mass spectrometry and quantum mechanics/molecular mechanics studies were employed for characterizing the formation of two gold finger (GF) domains from the reaction of zinc fingers (ZF) with gold complexes. The influence of both the gold ox ...
Following the computational strategy proposed by Mulliken in 1939 (J. Chem. Phys. 7 (5), 339-352 (1939)) when the concept of hyperconjugation was coined, we evaluated the hyperconjugative stabilization energy in 1,1,1-trihaloethane using the block-localize ...
Modern positioning technologies enable collecting trajectories from moving objects across different locations over time, typically containing time-varying measurement errors of positioning systems. Unfortunately, current models on uncertain trajectories ar ...
Using quantum Monte Carlo simulations along with higher-order spin-wave theory, bond-operator and strong-coupling expansions, we analyze the dynamical spin structure factor of the spin-half Heisenberg model on the square-lattice bilayer. We identify distin ...
