The atmospheric layer adjacent to the earth's surface is of crucial importance for weather models due to the exchange of energy between the surface and the atmosphere. This exchange is dependent on the various surface properties and influences the state of ...
Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...
Amorphous solids are structurally disordered. They are very common and include glasses, colloids, and granular materials, but are far less understood than crystalline solids. Key aspects of these materials are controlled by the presence of excitations in w ...
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which accounts for an ...
We study the large deviations of the power injected by the active force for an active Ornstein-Uhlenbeck particle (AOUP), free or in a confining potential. For the free-particle case, we compute the rate function analytically in d-dimensions from a saddle- ...
We present a microscopic theory of heat and particle transport of an interacting, low-temperature Bose- Einstein condensate in a quantum point contact.We show that, in contrast to charged, fermionic superconductors, bosonic systems feature tunneling proces ...
Solar energy offers a great potential for integration with industrial processes, which conventionally
rely on fossil fuels to provide energy. The seasonal, daily, and regional dependence of solar energy
alongside the scarcity of space or financial resource ...
The paper examines the thermo-mechanical volume change behaviour of Opalinus Clay in relation to different stress conditions and overconsolidation ratio (OCR) values and evaluates the impact of temperature on some hydro-mechanical properties of this materi ...
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 ...
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 ...
