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The entropy change during spin relaxation for a realistic model system is studied, whose spin dynamics can be handled with the Boltzmann equation. The time evolution of the von Neumann entropy is monitored during the process and is compared with the recent ...
Electrosorption of solvated species at metal electrodes is a most fundamental class of processes in interfacial electrochemistry. Here, we use its sensitive dependence on the electric double layer to assess the performance of ab initio thermodynamics appro ...
The understanding of physical dynamics is crucial to provide scientifically credible information on lake ecosystem management. We show how the combination of in situ observations, remote sensing data, and three-dimensional hydrodynamic (3D) numerical simul ...
A central paradigm of self-assembly is to create ordered structures starting from molecular monomers that spontaneously recognize and interact with each other via noncovalent interactions. In recent years, great efforts have been directed toward perfecting ...
We consider mean field ferromagnetic spin models on dilute random graphs and prove that, with suitable one-body infinitesimal perturbations added to the Hamiltonian, the multi-overlaps concentrate for all temperatures, both with respect to the thermal Gibb ...
The free energy plays a fundamental role in theories of phase transformations and microstructure evolution. It encodes the thermodynamic coupling between different fields, such as mechanics and chemistry, within continuum descriptions of non-equilibrium ma ...
In recent work [Coretti et al., J. Chem. Phys., 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was presented. The approach, broadly applicable to systems involving adiabatically separated dynamical ...
To examine whether suitable conditions occur for the water splitting reaction at their interfaces with liquid water, we determine the pH-dependent surface coverage for a series of semiconductors, including GaAs, GaP, GaN, CdS, ZnO, SnO2, and rutile and ana ...
Recent years have seen spectacular developments in the domain of nano-optics.
Alongside the well-known techniques of super-resolution microscopy progress
in nanofabrication has enabled important improvements in the fields
of optical imaging and spectros ...
Atomistic simulations are a bottom up approach that predict properties
of materials by modelling the quantum mechanical behaviour of all electrons
and nuclei present in a system. These simulations, however, routinely assume
nuclei to be classical particles ...