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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... -
Crystal and magnetic structure of the polar ferrimagnet BaCaFe4O7
Polar or non-centrosymmetric ferri(-o)magnets offer a plethora of potential technological devices; the inherent magnetoelectric effect can underpin both pyroelectric or... -
Determination of the Crystallographic and Magnetic structures of RbMnBr3, RbF...
We propose to study the crystal structures of RbMnBr3, RbFeBr3 and RbNiBr3 between 300 and 0.3 K. RbMnBr3 under goes two structural phase transition by reducing Rb coordination.... -
Photocrystallography in retinal
Retinal plays a key role in visual perception. In the ground state it occurs in the cis form with a bent side chain, whilst after light exposure it assumes the trans form with... -
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... -
Determination of the Crystallographic and Magnetic structures of RbMnBr3, RbF...
We propose to study the crystal structures of RbMnBr3, RbFeBr3 and RbNiBr3 between 300 and 0.3 K. RbMnBr3 under goes two structural phase transition by reducing Rb coordination.... -
Investigating thermal and light-induced spin crossover using neutron photocry...
Photocrystallography, a rapidly developing area in dynamic structural science, allows photoinduced structural changes and transient species to be studied. X-ray techniques have... -
Anharmonic thermal motion of hydrogen atom(s)
This is a feasibility study of a possible influence of anharmonic thermal motion of hydrogen atom(s) on quantitative electron density distributions in single crystals of model... -
Hydrogen-bond ordering in hexamethylenetetramine hexahydrate as a function of...
The title compound, more succinctly referred to as HMT-hydrate, is a rare example of a water-framework zeolite structure with an organic guest molecule hydrogen bonded to the... -
CPRO#1 T=300K wtl=10.0 j:14,14
This dataset has no description
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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... -
Crystal Structure of Green Dioptase
This dataset has no description
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Vibrational frequencies of light-induced photoisomers for optical data storag...
Ruthenium-based SO2 complexes present attractive prospects for next-generation 3-D optical data storage. Light is absorbed by the SO2 group, causing its dark state geometry (0)... -
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... -
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...
