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Experimental and computational data from MoS-ion deposition on graphene
XYZ structures and trajectories for MoS-ions and molecules modeling, as well as the molecular dynamics at the level of Density Functional Theory. -
CytochromeC_DFT
XYZ structures and trajectories for Cytochrome C modeling at the level of Density Functional Theory. -
Local magnetism in graphene / transition metal oxide nanocomposites
Properties of graphene that make it an important material are its exceptionally high conductivity, massless fermions and a high velocity of electrons near the Dirac points.... -
Investigation of magnetic defects in exfoliated and ball-milled graphite
The recent interest in carbon-based materials like graphene stimulated a deeper analysis of the magnetism in graphite defects. In a previous µSR experiment we observed an... -
Probing binary mixtures of hard spheres
As part of a larger programme we aim to test densely-packed binary mixtures of monodisperse hard sphere powders to determine local structure, to correlate with ratio of... -
Low frequency rippling dynamics of functionalised graphene
This dataset has no description
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Metal decorated graphene for Hydrogen Storage
Previous uSR measurements on chemically produced graphene showed that, apart from a slowly relaxing graphite-like fraction, approximately 40% of the implanted muons are trapped... -
Proton dynamics of graphenes of different hydrogen content
Graphene is defined as a: single layer of carbon atoms with each atom bound to three neighbours in a honeycomb structure. This suggests that in a macroscopic, manageable... -
Quantification of Brønsted acid site densities in zeolites: an INS investigation
As part of an on-going industrial/academic collaboration in to the application of neutron spectroscopy to probe commercially relevant zeolites, this proposal seeks to use the... -
Simultaneous INS and Raman spectra of centropolyindanes.
The family of centropolyindanes are created by edge-wise fusing of the cyclopentane ring of several indane units (D. Kuck, Chemical Reviews 2006, 106, 4885-4925).... -
mSR study of charge carrier motion in thermally reduced graphene oxide
This dataset has no description
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Caesium sorption in Cu2[Fe(CN)6], a potential nuclear waste cleanup material
Caesium-137 is among the most important hazards associated with low-level nuclear waste. Among the most promising materials for scavenging Cs+ ions from waste solutions are the... -
Neutron powder diffraction on graphene and metal-decorated graphene
Graphene is a very promising material and appears particularly suitable in order to develop efficient hydrogen storage systems, especially if it is ¿decorated¿ with proper metal... -
Magnetic properties of Graphene
This year Nobel Prize award to the discovery of graphene has evidenced the relevance of this material, which has outstanding physical properties and promising technological... -
Magnetic properties of graphene
Magnetic properties of graphitic compounds are of current interest for both theoretical and experimental research in the fields of condensed matter physics and magnetism. In the... -
Graphene Surface Functionalisation Effect on Hydrogen Spillover
Hydrogen spillover involves dissociation of molecular hydrogen at the surface of metals, particularly transition metals, followed by migration of the hydrogen atoms across the... -
Thermomechanical properties of honeycomb lattices from internal-coordinates p...
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical and... -
Mid-infrared radiative emission from bright hot plasmons in graphene
The decay dynamics of excited carriers in graphene have attracted wide scientific attention, as the gapless Dirac electronic band structure opens up relaxation channels that are... -
Thermomechanical properties of honeycomb lattices from internal-coordinates p...
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical... -
Even–odd conductance effect in graphene nanoribbons induced by edge functiona...
We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of...