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Developments and further applications of ephemeral data derived potentials
Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP),... -
Comparison of D- and H-cross-section anomalies in the non-metallic hydrides Y...
Improved experiments on the two non-metallic hydrides YH3 and YD3 are proposed. Since they have a well developed band gap in their electronic structure they are suitable as a... -
QENS studies of nanostructured hydrides
The search for a light, high-capacity hydrogen store continues. Ammonia borane (AB) is a complex hydride with excellent hydrogen capacity, of which half desorbs at moderate... -
The Interaction of Ammonia with Binary and Ternary Deuterides;
The interaction of ammonia with binary hydrides (prototypically, the interaction of LiH with ammonia gas) is thought to be the predominant interaction for hydrogen production... -
Investigating the ammoniation of light metal hydrides for hydrogen storage ap...
Light-metal hydride and amide systems are currently among the most promising materials for reversible hydrogen storage. In this proposal, we ask for 3 days on POLARIS or GEM to... -
Characterisation of the hydrides in Stryker¿s reagent
In recent years, soluble derivatives of CuH prepared by non-aqueous routes have become important as mild reducing agents, one such compound, Stryker¿s reagent [Ph3PCuI]6. The... -
Vibrational properties of Vanadium and Zirconium based metal hydrides using a...
Inelastic neutron scattering has proven to be reliable tool to investigate the phonon structure of hydrides. E.g., it was shown that the vibrational structure of Ca(BH4)2 has a... -
Influence of promoting additives on the formation of palladium hydrides in te...
Steering and optimizing catalyst selectivity at ¿ simultaneously - adequate catalyst activity is a continuing challenge in chemical technology and of high economic impact. In... -
Vibrational properties of Vanadium and Zirconium based metal hydrides
Inelastic neutron scattering has proven to be reliable tool to investigate the phonon structure of hydrides. E.g., it was shown that the vibrational structure of Ca(BH4)2 has a... -
Ionic disorder studies of lightweight hydrides by VESUVIO
We ask for 8 days on VESUVIO to study the momentum distribution of LiBH4, Li2NH and Li1+xNH2-x as a function of temperature from 10K-653K (depending on sample). Li2NH and...
