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Deviations from statistical binding, that is cooperativity, in self-assembled polynuclear complexes partly result from intermetallic interactions Delta E-M,E-M, whose magnitudes in solution depend on a balance between electrostatic repulsion and solvation ...
Molecular dynamics simulations of collision cascades in pure tungsten are performed to assess the primary damage due to irradiation. For short-range interaction the universal potential is used [1], while for long-range interaction, three different embedded ...
The relative stability of cholesterol in cellular membranes and the thermodynamics of fluctuations from equilibrium have important consequences for sterol trafficking and lateral domain formation. We used molecular dynamics computer simulations to investig ...
Interface free energy is the contribution to the free energy of a system due to the presence of an interface separating two coexisting phases at equilibrium. It is also called interfacial free energy or surface tension. The content of the paper is 1) the d ...
The contribution of the solvation energies to the assembly of polynuclear helicates reduces the free energy of intermetallic repulsion, DEMM, in condensed phase to such an extent that stable D3-symmetrical tetranuclear lanthanide-containing triplestranded ...
A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic approximation for vibratio ...
Molecular dynamics simulations of collision cascades in pure tungsten are performed to assess the primary damage due to irradiation. For short-range interaction the universal potential is used [J.F. Ziegler, J.P. Biersack, U. Littmark, The Stopping and Ran ...
Bis-1,3(N,N,N-trimethylammonium)-2-propylmethacrylate dichloride (di-M) and bis-1,3(N,N,N-trimethylammonium)-2-propylacrylate dichloride (di-A), two new double-charged monomers, were the subject of the research reported in this thesis. These monomers provi ...
We consider a gauge symmetric version of the p-spin glass model on a complete graph. The gauge symmetry guarantees the absence of replica symmetry breaking and allows to fully use the interpolation scheme of Guerra to rigorously compute the free energy. In ...
We propose a semi-supervised image segmentation method that relies on a non-local continuous version of the min-cut algorithm and labels or seeds provided by a user. The segmentation process is performed via energy minimization. The proposed energy is comp ...
