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In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
From recent advances in solid state physics, a novel material classification scheme has evolved
which is based on the concept of topology and provides an understanding of different phenomena
ranging from quantum transport to unusual flavors of superconduct ...
Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...
Even the quantum simulation of an apparently simple molecule such as Fe2S2 requires a considerable number of qubits of the order of 106, while more complex molecules such as alanine (C3H7NO2) require about a hundred times more. In order to assess such a mu ...
Isolation of a system from its environment is often desirable, from precision measurements to control of individual quantum systems; however, dissipation can also be a useful resource. Remarkably, engineered dissipation enables the preparation of quantum s ...
In this thesis we have studied the emergence of spontaneously dimerized phases in frustrated spin-S chains, with emphasis on the nature of the critical lines between the dimerized and non-dimerized phases. The main numerical method used in this thesis is t ...
Two objects are entangled when their quantum mechanical wavefunctions cannot be written in a separable product form. Entangling dissimilar quantum objects, or hybridization, has been suggested as a promising route to efficient quantum information processor ...
Two channels are said to be equivalent if they are degraded from each other. The space of equivalent channels with input alphabet X and output alphabet Y can be naturally endowed with the quotient of the Euclidean topology by the equivalence relation. We s ...
Monte Carlo simulations are used to systematically investigate the effects of structural topology on the thermodynamics of n-alkanes adsorbed at Bronsted protons in zeolites having one-dimensional channel systems. In zeolites without cages, the enthalpy an ...
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...