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Micro-, Meso-, Macro- Structure and Dynamics of Biocompatible Dental Glass Io...
Glass Ionomer Cements (GICs) have found numerous applications as bone fillers, replacements and adhesives, particularly in dentistry due to their tooth like appearance and... -
Wittig Revisited: Cleaning up 50 years of Waste in Metal-Free Catalysis
Recent thereotical determinations on the Wittig reaction point to low energy (terahertz) vibrations in the ~15-50 meV region being responsible for selectivity of this industrial... -
Novel Mechanisms of Green Tea Anti-Oxidants by Mu-SR, INS and DFT Experiments
A proposal is made to continue ongoing ALC-muSR experiments on the green-tea anti-oxidant EGCG and its analogue. Several overlapping resonances observed on HiFi made it... -
Wittig Reaction: Cleaning up 50 years of Waste in Metal-Free Catalysis
Our recent works have solved a 50 yr old problem (in part) with computational steering successfully guiding synthetic work towards a wittig process catalytic in phosphine. The... -
Towards a validated standard method for performing DFT calculations of muoniu...
In this proposal we want to address the issue of the identification of the different muonium adducts that are possible in Alq3 without any crystallographic constraints, and... -
CuH: a continuing (nearly) 200 year old problem (TOSCA)
CuH was first prepared by Wurtz in 1844 by the reaction of aqueous copper sulfate with hypophosphorous acid. Several other routes have been developed including precipitation of... -
End-Game: Cornering Solvent Effects on H-Addition in Green Tea Anti-Oxidants
Our ongoing project to characterise radical scavenging by the green tea anti-oxidant EGCG and its D-ring analogue, (3,4,5-(OH)3-Bz) is near-complete. ALC-MuSR experiments on the... -
Characterisation of Green-Tea Radical Scavengers by ALC-MuSR and High-Level C...
We propose to characterise selected radical structures of the green-tea anti-oxidant flavenoid EGCG (& selected analogues), by DFT/post-HF computation and ALC-MuSR, towards... -
Generalising the link between catalytic activity and low-energy normal modes ...
Our recent theoretical and experimental characterisations of novel Pd N-heterocyclic carbene catalysts showed a clear relation between low-energy normal mode energies and... -
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... -
Atomic and Ionic Mobility in Glass Ionomer Cements (GICs)
A proposal is made to measure atom/ion mobility/diffusion in GIC samples. Vesuvio is ideal to explore diffusion of ions bound by ~0.5-5eV bond energies and covalently bound... -
Capture and isolation of radicals by green tea antioxidants
Molecular modelling suggests that the antioxidant molecule EGCG "folds up" around the radical it captures, and therefore should shield the spin density from the environment.... -
Characterisation of the impact of weakly polar interactions on the vibrationa...
The present proposal is part of a project to formulate a quantitative synergy between experiment and theory, complimenting the results the applicants have already established in... -
The structure of aprotic and aromatic solvents
In this proposal we would like to study the structure of polar aprotic and aromatic liquids using H/D and 15N/*N isotopic labelling on SANDALS. The molecules chosen for study... -
Generalising the link between catalytic activity and low-energy normal modes ...
Our recent theoretical and experimental characterisations of novel Pd N-heterocyclic carbene catalysts showed a clear relation between low-energy normal mode energies and... -
Green vs Black Tea Anti-oxidant Potency as a Function of Fermentation Complet...
Since ancient times it has been known that using boiling water to prepare tea ¿burns¿ the brew destroying the teas flavours & beneficial nutrients. One aspect of a ¿burnt¿... -
The search and optimisation of Delta0 resonances in TIPS-Pentacene in solution
To the best of our knowledge, there is no previous work on using muons to measure photo-excited states in organic semiconductors or related materials. Our photo-excitation ideas... -
Vibrational spectroscopy on novel N-heterocyclic Pd-catalysts
We propose to investigate the vibrational dynamics of N-heterocyclic carbenes (NHC) on TOSCA.The here proposed study complements theoretical works in hand for these novel... -
Tracking Temperature-Dependency of Setting Dynamics in Bioactive Glass Compos...
Demand for new medical & biomaterials with elevated longevities is accelerating through the ageing of the population. The historic implantation of foreign materials into the... -
Novel Anti-Oxidant Mechanisms 3: Extending the Gamut to Lycopene, THC and Mel...
We propose to determine the possibility for H-addition occurring in the natural anti-oxidants lycopene, melatonin and Delta9-THC, by ALC-muSR on the HiFi instrument. Our...