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Vanadium sesquioxide V2O3 is considered a textbook example of Mott-Hubbard physics. In this paper, we present an extended optical study of its whole temperature/doping phase diagram as obtained by doping the pure material with M = Cr or Ti atoms (V1-x M-x) ...
Why do chaperones need ATP hydrolysis to help proteins reach their native, functional states? In this review, we highlight the most recent experimental and theoretical evidences suggesting that ATP hydrolysis allows molecular chaperones to escape the bound ...
Aqueous electrophilic reactions are broadly important in environmental chemistry, but the thermodynamic equilibrium constants, rate constants, and mechanisms describing these reactions are often difficult to determine by experiment. Here we report on our e ...
The increasing availability of large metabolomics datasets enhances the need for computational methodologies that can organize the data in a way that can lead to the inference of meaningful relationships. Metabolic models comprising the entirety of reactio ...
In this paper, a detailed density functional theory analysis of oxygen binding to Mg(0001) and subsequent clustering is presented. Oxygen monomer adsorption to Mg(0001) is demonstrated to be subsurface. It is shown that magnesium mediates an attractive oxy ...
Wood properties at macroscopic scale depend on its structure at microscopic scale. Currently, there are few data concerning the microscopic-macroscopic relationship, and this is why here is detailed and developed a method of wood slicing with a thickness o ...
The Second Law of thermodynamics is known to be an essential guide for the improvement of energy conversion systems. Throughout the years it has been applied to various engineering methods in particular in methods based on exergy [1] including the 2nd Law, ...
The term "spin caloritronics" defines a novel branch of spintronics that focuses on the interplay between electron spins with heat currents. In the frame of this research area, this thesis is aimed at investigating the effect of a heat current on magnetiza ...
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 present work is the first of a series of papers aiming at a coherent and unified development of the thermodynamics of metabolism and the rationalization of feasibility analysis of metabolic pathways. The focus in this part is on high-level quantum chem ...
