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The chemisorption of hydrogen on cobalt
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... -
Kinetics of Muoniated Radicals Studied With Radio Frequency Muon Spin Resonance
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... -
Analysing intermediates of a CO2 insertion reaction using simultaneous operan...
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... -
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... -
QMrxn20: Thousands of reactants and transition states for competing E2 and SN...
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)... -
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...
