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Insight into 4-hydroxyacetophenone polymorphs from single crystal neutron dif...
Beside the lattice energy, vibrational entropy has an important contribution to polymorph stability. We have developed a new method (NoMoRe - Normal Mode Refinement), which... -
Single Crystal Investigations of Polymorphism and Disorder in CH3NH3PbI3
Photovoltaics are one of the most promising technologies for meeting future energy requirements. CH3NH3PbI3 was first used in a solar cell in 2009, which gave an efficiency of... -
The short hydrogen bond in organic crystal structures revisited: (T,p) phase ...
Very short hydrogen bonds (with O···O separations <2.5Å), in which the position and behaviour of the protons are often ambiguous, have been the subject of many studies by... -
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... -
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... -
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... -
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... -
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... -
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... -
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... -
CPRO#1 T=300K wtl=10.0 j:14,14
This dataset has no description
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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... -
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.... -
All-trans Retinal T=100K wtl=10 j:14,14
This dataset has no description
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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... -
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... -
Multitemperature measurements of 2,6-diaminopurine monohydrate crystals
This dataset has no description
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Structure of beryllonite as a function of temperature
This dataset has no description
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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... -
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...
