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Let r : S x S -> R+ be the jump rates of an irreducible random walk on a finite set S, reversible with respect to some probability measure m. For alpha > 1, let g : N -> R+ be given by g(0) = 0, g(1) = 1, g(k) = (k/k - 1)(alpha), k >= 2. Consider a zero ra ...
We combine low-temperature scanning tunneling microscopy and measurements of the catalytic activity to establish a structure-reactivity correlation for the CO oxidation on Pt nanoclusters on rutile TiO2(110)-(1 x 1). Annealing of the clusters to 1100 K lea ...
The base hydrolysis reaction of Co(NH3)5Cl2+ was investigated using density functional theory and molecular orbital methods. Geometries and energies of conjugate bases, intermediates, transition states, and minimum energy crossing points were computed. For ...
We present a comprehensive list of the ground-state energies and the spin gaps of finite Kagome clusters with up to 42 spins obtained using large-scale exact diagonalization techniques. This represents the current limit of this exact approach. For a fixed ...
The structure and phase stability of binary tungsten-vanadium and tungsten-tantalum alloys are investigated over a broad range of alloy compositions using ab initio and cluster expansion methods. The alloys are characterized by the negative enthalpy of mix ...
We present an approach to the DFT+U method (density functional theory + Hubbard model) within which the computational effort for calculation of ground-state energies and forces scales linearly with system size. We employ a formulation of the Hubbard model ...
The state-resolved reaction probability of CH4 on Pt(110)-(1×2) was measured as a function of CH4 translational energy for four vibrational eigenstates comprising different amounts of C-H stretch and bend excitation. State-specific reactivity is observed b ...
The potential energy surface of LiBH4 is investigated by a ground-state search method based on simulated annealing and first-principles density functional theory calculations. A new stable orthogonal structure with Pnma symmetry is found, which is 9.66kJ/m ...
In this work the microstructure transition width from amorphous to microcrystalline silicon is discussed. It is shown that the width of the transition depends on the input silane concentration level and indirectly on the silane depletion level. The higher ...
Kinetics and the atomic detail of RNA refolding are only poorly understood. It has been proposed that conformations with transient base pairing interaction are populated during RNA refolding, but a detailed description of those states is lacking. By NMR an ...