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The rheological behavior of two hyperbranched polymer/silica suspensions with different dispersion states, surface chemistries, and concentrations of the silica nanoparticles was investigated in terms of viscoelastic properties, activation energy for visco ...
Dispersion corrected atom centered potentials (DCACPs) have been shown to significantly improve the density functional theory (DFT) description of weak interactions. In this work, we have calibrated a DCACP for sulfur in combination with the widely used Ge ...
Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger mols. These errors, predominately due to inadequacies in assessing longer-range non-bonded attractive effects, are illust ...
We realize an integrated hybrid optonanomechanical transducer for the detection of weak forces. We propose and demonstrate with our system that dissipative feedback dramatically decreases the averaging time necessary to detect an incoherent force. (C) 2011 ...
Density functional approximations fail to provide an accurate treatment of weak interactions. More recent, but not readily available functionals can lead to significant improvements. A simple alternative to correct for the missing weak interactions is to a ...
Polycarboxylate molecules and oligomers have been investigated as growth modifiers during seeded calcite precipitation. To better understand possible molecular interactions and kinetic effects, additives with different structures and molecular weights have ...
Central to the biological function of microtubules. is their ability to modify their length which occurs by addition and removal of subunits at the ends of the polymer, both in vivo and in vitro. This dynamic behavior is strongly influenced by temperature. ...
The Kohn-Sham formulation of density functional theory (DFT) has posed itself as one of the most popular and versatile methods for condensed phase studies owing to its reasonable accuracy and affordable computational cost. DFT, in principle, yields exact g ...
Density functional approximations fail to provide a consistent description of weak molecular interactions arising from small electron density overlaps. A simple remedy to correct for the missing interactions is to add a posteriori an attractive energy term ...
Dispersion-corrected atom-centered; potentials (DCACPs) for the element phosphorus were generated and tested for the BLYP, BP, and PBE generalized gradient approximations of the exchange-correlation functional. The accuracy and transferability of the DCACP ...