26 datasets found

X-ray induced radiation damage drastically limits the structural information accessible in diffraction experiments from macromolecules at 3rd generation synchrotrons. Relatively...

Beside the lattice energy, vibrational entropy has an important contribution to polymorph stability. We have developed a new method (NoMoRe - Normal Mode Refinement), which...

We want to better understand the intermolecular interactions in deuterated triglycine sulphate (DTGS). DTGS is a hydrogen bonded ferroelectric with a second-order, order...

The thermoelectric properties of NaxCoO2 can be substantially improved by replacing Na ions by cations of higher valence. Our neutron diffraction studies on SXD for doping with...

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...

Oil is currently the primary raw material for all the carbon containing chemicals we take for granted and which are necessary for our modern life: pharmaceuticals, plastics,...

An intriguing unknown variant of the nematic liquid-crystal phase (Nx) has been discovered first in a class of main-chain polymers, and later in LC dimers connected via an...

The object of the proposed experiment is to definitively locate hydrogen atoms on the extraordinary short B¿B bond by single crystal neutron diffraction method. Because the...

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...

Discovery and development of advanced materials requires understanding and control of the relationship between composition, structure and function. In crystalline materials,...

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...

Pseudoelastic Co-Ni-Ga high-temperature shape memory alloys are characterized by a wide range of tunable transformation temperatures and lower processing costs compared to...

In the current description of any molecular system based on the Schrodinger equation with a Hamiltonian accounting only for the electromagnetic forces, the structural properties...

We aim at obtaining reliable structural information for selected compounds from a series of four 9-methyltripticene derivatives. These compounds form in the solid state...

In the current description of any molecular system based on the Schrodinger equation with a Hamiltonian accounting only for the electromagnetic forces, the structural properties...

In quantum analogues of the spin ice materials quantum mechanical tunneling between ground states is expected, and exotic emergent behaviour has been predicted including a Higgs...

Apatites are functional materials with important potential applications as solid electrolytes, and also as biomaterials, ceramics for nuclear waste immobilisation, and...

We are performing structural investigations of a series of brownmillerites (Sr,Ca)2(Fe,Co)2O5 which display long-range modulated ordering of oxygen vacancies at ambient and high...

To our knowledge, the length of the U¿H single bond has never been accurately measured, at least not in a molecular compound by single-crystal neutron diffraction. We currently...

Ytterbium zirconate is of fundamental interest as a model frustrated magnet, and of potential technological importance as a thermal barrier material. In both cases oxygen...