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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 ...
When adsorbing guest molecules, the porous metal-organic framework MIL-53(Cr) may vary its cell parameters drastically while retaining its crystallinity. A first approach to the thermodynamic analysis of this "framework breathing" consists of comparing the ...
The Gutzwiller projector technique has long been known as a method to include correlations in electronic structure calculations. We describe a model implementation for a Gutzwiller + LDA calculation in a localized-orbital restricted basis framework, emphas ...
Protein folding and receptor–ligand recognition are fundamental processes for any living organism. Although folding and ligand recognition are based on the same chemistry, the existing empirical scoring functions target just one problem: predicting the cor ...
A system scheme is presented, which allows non-reciprocal wave transmission or directional amplification of electromagnetic signals, using a boxed four-node method. Edges represent strong hopping interactions and diagonals stand for weak parametric interac ...
The time reversal invariance of classical dynamics is reconsidered in this paper with specific focus on its consequences for time correlation functions and associated properties such as transport coefficients. We show that, under fairly common assumptions ...
In this article we review a set of methods for exploring the space of a set of collective variables, and to reconstruct the associated Landau free energy in presence of metastabilities: Temperature Accelerated Molecular Dynamics (TAMD), its extension, Temp ...
Ice-covered waterbodies are far from being quiescent systems. In this paper, we investigate ice-covered freshwater basins heated by solar radiation that penetrates across waters with temperatures below or near the temperature of maximum density. In this sc ...
The heating energy represents 35% of total energy consumption in Switzerland, and private households 60% of this consumption. The retrofit of residential buildings is a fundamental component of local energy policies. However, questions remain unresolved fo ...
In this paper, we demonstrate that it is possible to approach the gas-liquid critical point of the Lennard-Jones fluid by performing simulations in a slab geometry using a cut-off potential. In the slab simulation geometry, it is essential to apply an accu ...
