28 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...

For competing E2 and SN2 reactions, we report 4'400 validated transition state geometries and 143'200 reactant complex geometries including conformers obtained at MP2/6-311G(d)...

Atmospheric levels of CO2 are increasing at uncontrolled levels and as such methods of CO2 utilisation are being researched. A key reaction for this purpose is the coupling of...

Radio-frequency muon spin resonance is a powerful technique for studying free radicals and their reaction kinetics, but it has not yet been used to study complex reactions in...

Cobalt based catalysts are widely used within industry for Fischer-Tropsch synthesis (FTS) in the production of sulphur free diesel. Despite the wide application of cobalt...

Lignin valorization is receiving increasing attention. We request 7 days on TOSCA to carry out inelastic neutron scattering (INS) study of two key chemical processes in lignin...

We are investigating the ultra-rapid synthesis of transition metal carbides using microwave (MW) irradiation. Currently we are establishing an understanding of these reactions...

Many room temperature ionic liquids (salts with melting points near room temperature that hereafter will be referred to as ionic liquids) are ¿green solvents¿ for chemical...

FeF2 is a conversion reaction material that undergoes a reaction with lithium: FeF2+2Li++2e-<->2LiF+Fe, which results in a high theoretical capacity, 571 mA/g....

Catalysis is defined as the increase of the rate of the reaction or directing the reaction to one of the thermodynamically permitted pathways that lead to different products. It...

In collaboration with an industrial partner, the PI is seeking to use INS to help characterise a series of catalysts active for the important Fischer-Tropsch (F-T) process. As...

Metal fluoride materials, through the use nanocomposites, recently appear as potential candidates as next generation high energy density positive electrodes for Li-ion...

Mixed films of palmitic acid (PA) and galactocerebrosides (GCB) –a proxy for marine aerosol– exhibit attractive interactions due to H-bonding of galactose and carbonyl head...

Inelastic neutron scattering has been used to study adsorbed species on catalysts for more than 30 years. All of this work has one feature in common: they are all ¿snapshots¿ of...

The proposing team has recently obtained important neutron scattering results on samples containing molecular hydrogen (sII and sH hydrogen-filled clathrate hydrates), measured...

Hydrogen Peroxide is one of the cleanest, most versatile strategic base chemicals available. It is used at the large scale as oxidising agent in the chemical industry, as a...

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