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The optical properties of mols. in complex environments were studied within hybrid time-dependent d. functional theory / mol. mechanics (TDDFT/MM) simulation studies. The potential energy surface in the excited state is described within time-dependent d. f ...
In this PhD thesis we deal with two mathematical problems arising from quantum mechanics. We consider a spinless non relativistic quantum particle whose configuration space is a two dimensional surface S. We also suppose that the particle feels the effect ...
The reactivity of phenolic compounds can be drastically affected by the electronic nature of substituents and by their positions in the aromatic ring. In this work, structure effect on the photoreactivity via TiO2 catalysis is studied using several substit ...
We have measured the magnetization of a two-dimensional electron system that has been laterally patterned to an array of mesoscopic dots. In our experimental data we observe sawtooth-like de Haas–van Alphen (dHvA) oscillations of the equilibrium magnetizat ...
Interactions among excitons, trions, and electrons are studied in CdTe modulation-doped quantum wells. These many-body interactions are investigated through the nonlinear dynamical properties in the excitonic complexes using time and spectrally resolved pu ...
We present a fully Hamiltonian and computationally efficient scheme to include the electrostatic effects due to the classical environment in a Car-Parrinello mixed quantum mechanics/mol. mechanics (QM/MM) method. The polarization due to the MM atoms close ...
Mol.-dynamics simulations of structural relaxation in electronically excited NO-doped solid neon are presented. The NO impurity is excited to its lowest A (3ss) Rydberg state, inducing a rearrangement of the surrounding medium in the form of a bubble, due ...
Structural dynamics in semi-quantum and quantum solids (Ne, H2 and D2) is reported, and compared to results in classical solids such as Ar. The structural dynamics is driven by excitation of the lowest Rydberg state of the NO impurity. The resulting charge ...
The Falicov–Kimball model consists of itinerant lattice fermions interacting with Ising spins by an on-site potential of strength U. Kennedy and Lieb proved that at half filling there is a low temperature phase with chessboard long range order on Zd, d \ 2 ...
Simplified vibrational densities of states for five different carbonates are constructed using measured IR and Raman spectra. From the spectroscopic models we calculate thermodynamic and thermoelastic properties of magnesite, calcite, aragonite, dolomite, ...
