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The Effect of Hydrogen Bonding on the Nucleophilicity and Basicity of Fluorid...
In nucleophilic fluorination reactions it is extremely difficult to tune the reactivity of the fluoride anion in organic solution to give the desired product. Building on our... -
SXD investigation of post pressurised Cs2CuCl4
Cs2CuCl4 has been extensively studied using neutron scattering, and has revealed a quantum spin liquid phase below 2.8 K with antiferromagnetic interactions, and long range... -
Proton transfer in croconic acid
Croconic acid has recently emerged as the first example of an above room-temperature organic single component ferroelectric. Our goal is to determine its crystal structure at... -
Proton migration in chromic materials as seen by in-situ simultaneous Neutron...
As part of a facility project aimed at developing a new sample environment allowing simultaneous in-situ neutron diffraction and Raman spectroscopy, we propose to study the... -
Diffuse scattering studies of squaric acid in an applied electric field
Organic ferroelectric compounds such as KH2PO4 and squaric acid, have attracted much interest in the past due to their potential in applications [1]. This interest has been... -
Investigation of the hydrogen bonding and anisotropic displacement parameters...
We will investigate the structure of 4-chloroimidazole, which undergoes extreme anisotropic thermal expansion. This is believed from our initial x-ray results to be due to a... -
Structure of beryllonite as a function of temperature
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Multitemperature measurements of 2,6-diaminopurine monohydrate crystals
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Short range spin ice type correlations of HoAgGe by diffuse neutron scattering
Spin ices are exotic phases of matter characterized by frustrated spins obeying local ice rules that minimize the number of spatially isolated magnetic monopoles, in analogy... -
Crystal structures of Na2MoO4.10H2O, Na2WO4.10H2O and Na2MnO4.10H2O.
Chemical substitution is a valuable technique for probing the behaviour of materials since this exerts a stress comparable in many respects to changes in pressure or... -
All-trans Retinal T=100K wtl=10 j:14,14
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Combined neutron and X-ray single-crystal diffraction studies of selected 2-p...
Hydrozones and their metal complexes exhibit subtle redistribution of electron density as a function of substitution, type of the metal center and intermolecular interactions.... -
C-H and H-H Binding in Coordinatively Unsaturated Ruthenium Carbene Complexes
Removal of the chloride ligand from the neutral N-heterocyclic carbene complex Ru(IPr)2(CO)HCl (IPr = bis(1,3-(2,6-diisopropylphenyl)imidazol-2-ylidene) by NaBArF4 affords the... -
CPRO#1 T=300K wtl=10.0 j:14,14
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diffuse scattering in PMN-PT crystals
Complex mixed-ion pervoskites, ferroelectric material (1-x)Pb(Mg1/3Nb2/3)O3-xPbTiO3, attract plenty of applications due to high piezoelectric response. The difficulties result... -
Charge and magnetic order in an overdoped manganite
Perovskite manganites exhibit a plethora of competing phases that can be tuned with modest changes in external parameters such as temperature, magnetic field, pressure or... -
Two-Dimensional Incommensurate Modulation in Melilite
We have prepared large single crystals of the melilite electroltyes Ln1+xCaxGa3O7+d; (Ln = La and Nd; x = 0 and 0.5) using a floating zone mirror furnace. We have characterised... -
The peculiar hydrogen bonding pattern in crystalline raffinose : a multi-temp...
Raffinose is a trisaccharide with a galactose molecule attached to the glucose side of a sucrose moiety. The high similarity with sucrose implies that the presence of raffinose... -
Quantum Spin Ice ground states and Structural Disorder in non-Kramers rare-ea...
Pyrochlore oxides based on non-Kramers rare-earth ions, such as Pr3+ and Tb3+, are candidate materials for the formation of the Quantum Spin Ice. However, structural disorder is... -
Anisotropic Displacement Parameters and Diffuse Scattering in Graphite
The accurate description of van-der-Waals forces within DFT is currently one of the most active areas of research in computational physics and chemistry. In the case of soft...
