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Materials for high -temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography and thermodynamics of a promising class of refractory ...
This Thesis provides a comprehensive and correlative investigation of the microstructure, chemical state, and electrochemical reactivity of manganese oxide (MnOx) films, aiming to gain a deeper understanding of the deposition and dissolution mechanism of M ...
The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...
Amer Chemical Soc2024
Plasmonic photochemistry has a large potential to replace energy-intensive chemical processes with low-temperature, low-pressure light-driven chemical reactions. Plasmonic nanostructures have emerged as promising photocatalysts with exceptional and tunable ...
EPFL2024
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...
Amer Chemical Soc2024
A hybrid photothermal catalytic system, which combines both the photochemical (light) and thermal (heat) activation pathways over a bifunctional catalyst, has demonstrated remarkable levels of reaction activity and selectivity when compared with individual ...
Cell Press2024
The mechanisms of external sulfate attack on cement mortars containing nano silica have been studied under full immersion conditions after 3 years. The sulfate degradation processes were compared between sodium sulfate and magnesium sulfate solutions with ...
London2024
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Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with nontrivial linear ...
College Pk2024
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CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...
MOFs are a class of porous crystalline materials whose unique properties have led to applicability in several fields ranging from gas adsorption to drug delivery. Despite their high potential, MOFs are usually found as fine powders, a property that can lim ...
