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This paper investigates the equilibrium properties of the morning commute problem at the network level with heterogeneous trip lengths. Congestion is modeled with a Macroscopic Fundamental Diagram relating the space-mean speed of a network to the vehicular ...
On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts. In contrast to quantum wavepacket dynamics me ...
We present a homogeneous set of accurate atmospheric parameters for a complete sample of very and extremely metal-poor stars in the dwarf spheroidal galaxies (dSphs) Sculptor, Ursa Minor, Sextans, Fornax, Botes I, Ursa Major II, and Leo IV. We also deliver ...
A microscopic understanding of fast ionic transport is fundamental to design novel solid-state electrolytes. We address the role of correlations in these systems and study in detail the tracer and charge diffusion coefficients, deriving a novel inequality ...
We report on a combined computational and experimental examination of coherent precipitation in a Mg-Nd alloy, a prototypical Mg-rare earth alloy. Three-dimensional phase field simulations are conducted to predict the composition and morphology of precipit ...
Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...
A transient thermal regime is achieved in glassy GeTe4 by first-principles molecular dynamics following the recently proposed ''approach-to-equilibrium'' methodology. The temporal and spatial evolution of the temperature do comply with the time-dependent s ...
The central objective of this work is to revisit the development of the widely used Lewis acidity/basicity scales and seek possibilities for their eventual unification. The primary focus is on hydrogen bonding interactions which are dealt with the estimati ...
The central objective of this work is to revisit the development of the widely used solubility parameters and linear solvation energy relationships (LSER) and seek interconnections and possibilities for secure exchange of information. Partial solvation par ...