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The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in multicomponent alloys. We int ...
Computational studies of metabolism aim to systematically analyze the metabolic behaviour of biological systems in different conditions. Genome-scale metabolic network models (GEMs) capture the connection between elements of the network by applying stoichi ...
Hydrogen (H) embrittlement in multicomponent austenitic alloys is a serious limitation to their application in many environments. Recent experiments show that the High-Entropy Alloy (HEA) CoCrFeMnNi absorbs more H than 304 Stainless Steel but is less prone ...
The free energy plays a fundamental role in theories of phase transformations and microstructure evolution. It encodes the thermodynamic coupling between different fields, such as mechanics and chemistry, within continuum descriptions of non-equilibrium ma ...
In the Freudian theory of the psychical apparatus, the introduction from the 1920s onward of the second drive dualism appears as a major turning point. The idea of a "death drive," first expressed in Beyond the Pleasure Principle (Freud, 1920), is generall ...
Optimized protocols for the synthesis of diazolyl alpha,alpha-difluoroacetates via deoxofluorination of the corresponding glyoxylates with Morph-DAST are described. The method allowed the preparation of the title fluoridated building blocks in 73-96 % yiel ...
Hydrogen (H) embrittlement in multicomponent austenitic alloys is a serious limitation to their application in many environments. Recent experiments show that the High-Entropy Alloy (HEA) CoCrFeMnNi absorbs more H than 304 Stainless Steel but is less prone ...
We demonstrate biogas upgrading towards full CO2 conversion in mild conditions in a three-step reactor system using Ru- and Ni-based catalysts. In each of the three reactor stages, the temperature is carefully controlled, thus optimizing the reaction therm ...
A major goal in the design of synthetic molecular machines is the creation of pumps that can use the input of energy to transport material from a reservoir at low chemical potential to a different reservoir at higher chemical potential, thereby forming and ...
