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 ...
The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory. Related to the lack of derivative discontinuity in ...
This contribution discusses the chemical stability of methylammonium (MA) halide perovskites (MAPbI(3), MAPbBr(3), and MAPbCl(3)); it considers degradation processes relevant for devices (vs T, O-2, H2O, voltage, illumination) by outlining their thermodyna ...
The Thorpe and Mason (TM) model for calculating the mass lost from a sublimating snow grain is the basis of all existing small-and large-scale estimates of drifting snow sublimation and the associated snow mass balance of polar and alpine regions. We revis ...
The present work deals with the defect chemistry and charge transport properties in halide perovskites, and in particular in the archetypal methylammonium lead iodide. These materials are extensively researched due to their very promising application as li ...
Most industrial alloys contain a matrix phase and dispersed second-phase particles. Several thermomechanical processing (TMP) steps are usually needed to produce a final product, during which recrystallization and its related phenomena may take place. Seco ...
Atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive owing to the development of accurate and efficient techniques that describe the quantum mechanical behaviour of electrons. Nevertheless, the ...
Snow is one of the most complex materials occurring in nature. In clouds, it can be seen either as a crystal with various shapes or as a freshwater resource that will fall down to the Earth's surface. Once on the ground, it can be described as a thermodyna ...
