Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
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The Renyi entanglement entropy in quantum many-body systems can be viewed as the difference in free energy between partition functions with different trace topologies. We introduce an external field lambda that controls the partition function topology, all ...
The association between carbon nanotubes (CNTs) and polymers to afford functional composites has been attributed to enthalpic interactions, neglecting the entropic depletion effect, in which bound solvents are released during the association process. Here, ...
Accurate thermodynamic descriptions are a key ingredient to kinetic theories that describe the mesoscale evolution of a solid undergoing ordering or decomposition reactions. We introduce a general approach to identify order parameters for order-disorder re ...
The work presented in this thesis covers two different topics of surface science, both investigated with the scanning tunneling miscroscopy and spectroscopy at low temperatures (5~K). First, we are interested in the spectroscopic properties of physisorbed ...
Temperature tuning of spectral broadening induced by a nonlinear grating is experimentally demonstrated. The bandwidth is observed to decrease as temperature increases, corresponding to a red-shift in the high dispersion region of the Bragg grating. ...
Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...
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 ...
We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity o ...
The atomistic mechanisms of deformation in multicomponent random alloys are challenging to model because of their extensive structural and compositional disorder. For embedded-atom-method interatomic potentials, a formal averaging procedure can generate 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 ...