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Evaluation of a low temperature solid-solid phase transition of 4?-hydroxyace...
This dataset has no description
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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... -
Probing the ground state magnetic structure of single crystalline Mn2V2O7
Mn2V2O7 exhibits reversible structural transition from the high temperature monoclinic phase (C2/m) to low temperature triclinic phase (P-1) near room temperature where Mn2+... -
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... -
Crystal quality verification of K0.3MnO3
This dataset has no description
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Accurate H atomic parameters for charge densities in polymorphic materials
Polymorphism is a common feature of many molecular materials The "Holy Grail" would be the ability to predict the appearance of polymorphism in a particular molecular system,... -
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... -
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... -
Probing the ground state magnetic structure of single crystalline Lu3Fe5O12 a...
Lu and Yb counterparts of RE3Fe5O12 will be appropriate platform to reveal the complex magnetic ground state of rare earth iron garnets with common formula RE3Fe5O12. Lu3+ does... -
A unique borohydride bridged dimer of Ni(I)
The reaction of Ni(6-Mes)(PPh3)Br (6-Mes = bis(1,3-(2,4,6-trimethylphenyl)imidazol-2-ylidene) with 2.5 equivalents of NaBH4 leads to formation of product characterised as... -
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... -
Structural Investigations of Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 Piezoel...
Discovery and development of advanced materials requires understanding and control of the relationship between composition, structure and function. In crystalline materials,... -
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... -
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... -
Orientation of crystalline domains in rare-earth single crystals for correlat...
This dataset has no description
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A combination study of the antiferromagnetism and diffusive magnetic scatteri...
As far as we know there is no single crystal neutron study on ErPr_2Si_2 yet, mainly due to fabrication difficulties. We have grown large (diameter: 6 mm; length: 8 mm) single... -
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... -
Short range order in ferroelectric deuterated triglycine sulphate
We want to better understand the structural modifications and short-range correlations in ferroelectric triglycine sulphate near the ferroelectric phase transition. Above the... -
Multitemperature measurements of 2,6-diaminopurine monohydrate crystals
This dataset has no description
