Scientific Highlights from Research Division "Scientific Computing, Theory and Data" (SCD)
Scientific Highlights
New Nat. Rev. Phys. publication: A “gold standard” for computational materials science codes
A large consortium of scientists, coordinated by PSI researchers in the LMS laboratory, led the most comprehensive verification effort so far on computer codes for materials simulations, providing their colleagues with a reference dataset and a set of guidelines for assessing and improving existing and future codes.
Cobalt-free layered perovskites RBaCuFeO5+d (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
Co oxides with perovskite-related structure are particularly promising, cost-effective OER catalysts. However, the increasing Co demand by the battery industry is pushing the search for Co-free alternatives. Here we investigate the potential of the Co-free layered perovskite family RBaCuFeO5+δ (R = 4f lanthanide), where we identify the critical structural and electronic variables leading to high OER catalytical performance. The employed methodology, based in the use of advanced neutron and X-ray synchrotron techniques combined with ab initio DFT calculations allowed to reveal LaBaCuFeO5+δ as new, promising Co-free electroctalyst. Moreover, we could show that this material can be industrially produced in nanocrystalline form. We believe that the reported results and methodology may contribute to the implementation of new technologies aimed to generate energy with lower carbon emissions, and can also inspire the scientific community in their search of other Co-free materials with good OER electrocatalytical properties.
Deep learning to avoid weather disappointments
Saharan dust storms played havoc with weather predictions. Invertible neural networks to retrieve aerosol properties from light scattering data may help.
Superconducting qubit first success at Quantum Computing Hub
Andreas Wallraff talks about moving in, refrigerators and measuring the first superconducting qubit at the ETHZ-PSI Quantum Computing hub.
How immune cells are activated
A research consortium has deciphered the mechanism of CCR5 receptor activation, providing insights for the development of CCR5 drug antagonists for AIDS, cancer, and inflammatory diseases.
Two scenarios for superconductivity in CeRh2As2
CeRh2As2, a nonsymmorphic heavy fermion material, was recently reported to host a remarkable temperature versus z-axis magnetic-field phase diagram with two superconducting phases. In this material, the two inequivalent Ce sites per unit cell, related by inversion symmetry, introduce a sublattice structure corresponding to an extra internal degree of freedom. In this work, we propose a classification of the possible superconducting states in CeRh2As2 from the two Ce-sites' perspective.
Watching receptor proteins changing shape
In our bodies, G protein-coupled receptors mediate countless processes. PSI researcher Ramon Guixà talks about how he brings those receptor molecules to life on the computer screen.
New blueprint for more stable quantum computers
PSI researchers have shown how faster and better defined quantum bits can be created. The central elements are magnetic atoms from the class of so-called rare-earth metals, selectively implanted into the crystal lattice of a material.
Fellow Award for Dr. Mantzaras
The prestigious Fellow Award “Fellow of The Combustion Institute” was allotted to Dr. Mantzaras for “Pioneering Experimental and Modeling Research in Hetero-/Homogeneous and Catalytic Combustion”. The combustion activities at LSM emphasize on non-intrusive laser-based measurements in a high-pressure optically accessible catalytic reactor, while the modeling activities encompass advanced multidimensional numerical simulations and theoretical work based on activation energy asymptotics.