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The regular hexagonal array morphology of facets (ommatidia) in the Drosophila compound eye is accomplished by regulation of cell differentiation and planar cell polarity during development. Mutations in certain genes disrupt regulation, causing a breakdow ...
The main objective of this paper is to explore the precise relationship between the Bethe free energy (or entropy) and the Shannon conditional entropy of graphical error correcting codes. The main result shows that the Bethe free energy associated with a l ...
The present work concerns the approximation of the solution map S associated to the parametric Helmholtz boundary value problem, i.e., the map which associates to each (real) wavenumber belonging to a given interval of interest the corresponding solution o ...
First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...
Water is ubiquitous in the biosphere, and the difficulty of rigorously treating the effects of aqueous solvation currently limits the widespread use of computational methods in many areas of environmental chemistry. We propose an approach to benchmark calc ...
The present work is the first of a series of papers aiming at a coherent and unified development of the thermodynamics of metabolism and the rationalization of feasibility analysis of metabolic pathways. The focus in this part is on high-level quantum chem ...
In this article we review a set of methods for exploring the space of a set of collective variables, and to reconstruct the associated Landau free energy in presence of metastabilities: Temperature Accelerated Molecular Dynamics (TAMD), its extension, Temp ...
Chloramines, bromamines, and bromochloramines are halogen-containing oxidants that arise from the reaction of hypohalous acids with ammonia in water. Although relevant to both water disinfection chemistry and biochemistry, these molecules are difficult to ...
We calculate the thermomechanical properties of alpha-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasiharmonic vibrational free energy under ...
The synthesis of reversible functions has been an intensively studied research area in the last decade. Since almost all proposed approaches rely on representations of exponential size (such as truth tables and permutations), they cannot be applied efficie ...