296 datasets found

Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate...

Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate...

Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate...

Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate...

The Earth¿s climate is strongly influenced by atmospheric aerosols. Organic surfactant films on these aerosols influences their size, optical properties and ability to act as...

Pyrolysis is considered as a sustainable way to generate energy from bio-oil, however, biochar – a solid residue by-product– is inevitably produced in the production line. We...

Materials with helical and double helical structure motifs are prone to display fascinating spring-type behaviour, i.e. a shallow energy surface along the spring-axis in which...

The tear film of the eye has an outer meibomian lipid layer (TFLL) that allows tears to spread across the eye and remain stable. Our Langmuir trough and other studies show that...

Block copolymers are of interest due to their ability to undergo microphase separation. Originally block copolymers were produced with a low polydispersity index (PDI) as they...

Solar cells based on a layer of halide perovskite have recently seen rapid increases in efficiency, with certified values in excess of 20%. The prototypical material of this...

Copper (I) hydride, CuH, is unique amongst the binary metal hydrides in that it can be synthesised, at room temperature, in aqueous solution. In recent years CuH generated in...

X-ray induced radiation damage drastically limits the structural information accessible in diffraction experiments from macromolecules at 3rd generation synchrotrons. Relatively...

We hope to explore the self assembly properties of a novel chain end functionalised homopolymer to better understand its structure and enable tuning of its properties to enable...

A conformational analysis of usnic acid by Inelastic Neutron Scattering spectroscopy is envisaged, aiming at a better understanding of the equilibrium between inter- and...

Deep Eutectic Solvents (DES) are complexes of organic salts and neutral hydrogen bond donors. They are tuneable, low volatility liquids that are environmentally benign and which...

Polyunsaturated fatty acids (PUFAs) are essential dietary fats that have been proposed to reduce the risk of cardiovascular and auto-immune diseases, arthritis and cancer. PUFA...

The Earth¿s climate is strongly influenced by clouds. The oxidative processing of pollutants in clouds affects cloud droplet size and optical properties, important climatic...

Deep eutectic liquids (DELs) - mixtures of high melting-point solids that form stable liquids near room temperature ¿ have recently emerged as a new class of novel solvents with...

Biosurfactants are becoming more commonplace in pharmaceuticals, vaccines and other forms of medicines. With the biobased economy growing substantially and pressure to reduce...

Intermediate strength hydrogen bonds, H-bonds, are known to play a role in the reactions of surface bound species, especially on the widely used industrial substrate...