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Publications associées (61)
Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes
Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...
Cambridge2023The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100)
Harald Brune, Stefano Rusponi, Marina Pivetta, Boris Sorokin, Darius Constantin Merk, Sébastien Reynaud
X-ray magnetic circular dichroism, atomic multiplet simulations, and density functional theory calculations are employed to identify criteria for the optimum combination of supporting alkaline earth oxide and adsorption site maximizing the spin lifetimes o ...
WILEY-V C H VERLAG GMBH2023Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)(2)] (ptp=2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes
Bi-stable charge-neutral iron(II) spin-crossover (SCO) complexes are a class of switchable molecular materials proposed for molecule-based switching and memory applications. In this study, we report on the SCO behavior of a series of iron(II) complexes com ...
2020Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations
A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...
ROYAL SOC CHEMISTRY2020Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina
Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo
We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...
2019