Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...
Carbon nanostructures formed through physical synthesis come in a variety of sizes and shapes. With the end goal of rationalizing synthetic pathways of carbon nanostructures as a function of tunable parameters in the synthesis, we investigate how the initi ...
Thin films of the solid solution Nd1-xLaxNiO3 are grown in order to study the expected 0 K phase transitions at a specific composition. We experimentally map out the structural, electronic and magnetic properties as a function of x and a discontinuous, pos ...
The electrostatic screening properties of ionic fluids are of paramount importance in countless physical processes. Yet the screening behavior of ionic conductors out of thermal equilibrium has to date mainly been studied in the context of thermoelectric p ...
Detailed chemical abundances of very metal-poor (VMP; [Fe/H] < -2) stars are important for better understanding the first stars, early star formation, and chemical enrichment of galaxies. Big on-going and coming high-resolution spectroscopic surveys provid ...
Cavitation bubbles, extensively investigated in fluid mechanics, present enduring challenges in hydraulic machinery, while holding considerable potential for practical applications in biomedicine and sonochemistry. Despite more than a century of research, ...
Lignin hydrogenolysis is a key step in the sustainable production of renewable bio-based chemicals and fuels. Heterogeneous metal catalysts have led to high yields but they rapidly deactivate, notably due to nanoparticle sintering and carbonaceous deposit ...
Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...
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 ...
Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...
