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Radiation induced hydrogen abstraction - A combined X-ray and neutron diffrac...
X-ray induced radiation damage drastically limits the structural information accessible in diffraction experiments from macromolecules at 3rd generation synchrotrons. Relatively... -
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... -
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... -
Phonons from diffraction and normal mode analysis in HMT
With the overall aim of extending the information derivable in a neutron single crystal diffraction experiment beyond the static structure, we are proposing to perform a... -
Determination of the low temperature Crystallographic and magnetic structures...
TlCoCl3 and Tl FeCl3 undergo structural phase transition at T1= 165K, respectively T1= 179K and T2=75 K, respectively 79 K. The unit cell stay hexagonal but the basic unitcell... -
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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Neutron photocrystallography study of [Ni(dppe)(n1-NO2)Cl]
Photocrystallography is a rapidly developing technique in modern structural chemistry which will result in a paradigm shift in the way that the crystallographic method is... -
The effect of H/D isotopic replacement on the topology of the electron densit...
The Quantum Theory of Atoms in Molecules (QTAIM) is the quantum mechanical way of looking at molecular structures and bonding. Developed by Richard Bader, QTAIM is built on... -
Orientation of crystalline domains in rare-earth single crystals for correlat...
This dataset has no description
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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... -
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... -
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... -
Chemical effect on elastic properties in hexa-alogenated-benzenes
Benzene is the parent compound of organic solids based on C-H...pi interactions that have been used in organic field effect transistors. Any change in the C-H...pi interactions... -
Ordered structures in the new Topological Insulators
We propose to investigate the structure of the new ¿ordered¿ phases within the Bi2Se3-Bi2Te3 phase diagram of the newly discovered Topological Insulators. The bulk properties of... -
Determination of the crystal structure of CsNiCl3 and RbNiCl3 under hydrostat...
This dataset has no description
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Investigating the origin of thermochromism in N-salicylideneanilines
Anils, N-salicylideneanilines, display thermochromism, which is thought to involve an intramolecular proton shift, but to-date the structural changes postulated to occur during... -
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.... -
Low temperature phase transitions in ferroelectric tris-sarcosine calcium chl...
Small-molecule based ferroelectrics offer several advantages over the currently used materials based on heavy metal oxides (i.e. cost, environmental-friendliness). There are... -
Structural basis for the 2D thermal expansion tensor of petalite, LiAlSi4O10
Phases in the lithia-alumina-silica phase diagram (LAS) are of great importance owing to the technologically property of ultra-low thermal expansion (ULTE) that they frequently...
