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Simulating solvation and acidity in complex mixtures with first-principles ac...
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... -
Simulating solvation and acidity in complex mixtures with first-principles ac...
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... -
Simulating solvation and acidity in complex mixtures with first-principles ac...
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... -
Simulating solvation and acidity in complex mixtures with first-principles ac...
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... -
Ozonation of organic films at the air-water interface of atmospheric aerosol
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... -
INS STUDY OF BIOCHAR AS SOLID ACID CATALYSTS
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... -
Tracking spring-type motions in inorganic helices
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... -
Structure of Meibomian lpid films at the air-water interface using
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... -
The Effect of Polydispersity on the Self Assembly of Diblock Copolymers
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... -
Quasi-elastic neutron study of the organic cation dynamics in the halide pero...
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... -
CuH: a (nearly) 200 year old problem
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... -
Radiation induced hydrogen abstraction - A combined X-ray and neutron diffrac...
X-ray induced radiation damage drastically limits the structural information accessible in diffraction experiments from macromolecules at 3rd generation synchrotrons. Relatively... -
Understanding the properties of phosphlipid-homopolymer self assembles
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... -
CONFORMATIONAL STUDY OF USNIC ACID
A conformational analysis of usnic acid by Inelastic Neutron Scattering spectroscopy is envisaged, aiming at a better understanding of the equilibrium between inter- and... -
PEG-Deep Eutectic Solvents for Nanoparticle Synthesis
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... -
Neutron diffraction from polyunsaturated multibilayer membranes containing a ...
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 gas-phase oxidation of mixed organic films at the air-water interface ¿ t...
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... -
Model Amphiphilic Deep Eutectic Liquids
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... -
Controlling Biosurfactant self assembly in solution
Biosurfactants are becoming more commonplace in pharmaceuticals, vaccines and other forms of medicines. With the biobased economy growing substantially and pressure to reduce... -
The expoitation of the A, B, C spectral signatures of H-bonds.
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...