Highlights

  • Novel MD simulation moves researchers closer to solving the mystery of the hydrated electron’s structure

    Scientists have known about the existence of the hydrated electron—extra electrons solvated in liquid water—for more than fifty years. They haven’t been too sure of its structure though. MARVEL researchers at the University of Zurich, ETH and the Swiss National Supercomputing Center CSCS have now taken a huge step towards solving the mystery. Their paper, Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory, has been published as a Very Important Paper in Angewandte Chemie. 

  • Study shows pressure induces unusually high electrical conductivity in polyiodide

    A study into the effects of high mechanical pressure on the polyiodide TEAI showed that it brings unusually high electrical conductivity starting from insulating state, suggesting that the material may be useful as a switchable semiconductor. This system could represent an alternative to gel electrolytes and ionic liquids in dye-synthesized solar cells. The paper, Pressure-induced Polymerization and Electrical Conductivity of a Polyiodide, has been published as a Very Important Paper in Angewandte Chemie.

  • MARVEL researchers improve description of defective oxides with first principles calculation of site-dependent +U correction parameters

    Understanding how defects can affect ground-state properties, promote phase transitions, or enable entirely new functionalities in some strongly correlated oxides has become a subject of major interest in the field of design and discovery of novel functional materials. SrMnO3 (SMO) is a particularly interesting example, but better characterization is needed. MARVEL researchers have now a developed a method that may lead to more accurate predictions of the energetics of defects associated with in-gap states in semiconductors or insulators.

  • MARVEL DFT calculations underpin theoretical work on novel water-splitting catalyst

    EPFL chemists have developed a new iron-nickel oxide catalyst for water splitting, the reaction that produces hydrogen fuel. The patent-pending catalyst shows significantly higher activity in the oxygen-evolution part of reaction than conventional nickel iron oxide catalysts. The work, now published in ACS Central Science, was supported by the density functional theory (DFT) computations of NCCR MARVEL's Clémence Corminboeuf and her postdoctoral student Michael Busch: their work underpinned the possible theoretical explanations.

  • Researchers develop a recyclable catalyst that uses CO2 to produce benzimidazoles

    Transforming emitted CO2 into valuable products has been proposed as a way of reducing the amount of this greenhouse gas released into the atmosphere—using it as a raw material could help both close the carbon cycle and reduce the consumption of petrochemicals. Dr. Kyriakos C. Stylianou of EPFL and NCCR MARVEL and EPFL's Professor Paul Dyson have developed a recyclable catalyst that can be used to produce valuable products. The research has been published in Angewandte Chemie.

  • MARVEL labs develop a machine learning model for the electron density

    NCCR MARVEL’s Michele Ceriotti and Clemence Corminboeuf have joined forces to develop an innovative machine learning model for the electron density. Knowledge of a system’s electron density gives access in principle to all its ground state properties. However, the computations needed to determine the electronic structure from first principles remain costly. A machine learning approach promises to lighten this computational burden significantly.

  • Eyeing potential uses, MARVEL researchers pursue discovery, design of topological materials

    Topological materials – unusual materials whose surface properties are different from those in the bulk – have generated significant interest in recent years because of their unique characteristics. Topological insulators, for instance, are electrical insulators in the bulk, but conduct electricity on their surfaces or edges.

  • New device simplifies measurement of fluoride contamination in water

    Researcher Kyriakos Stylianou from the lab of NCCR MARVEL's deputy director Berend Smit and colleagues have developed a portable and user-friendly device that can measure fluoride concentration accurately and reliably.

  • Intuition and failure are valuable ingredients in chemical research

    Researchers from the lab of NCCR MARVEL's deputy director Berend Smit and colleagues have developed a methodology for collecting the lessons learned from partially failed trials and incorrect hypotheses -- the experiments that didn't work. The research was published in Nature Communications.

  • MARVEL Contributions Result in Two Editors' Suggestions in Physical Review Materials in November

    Research from NCCR MARVEL scientists and colleagues resulted in not one but two Editors' Suggestions in Physical Review Materials in November.  

  • Photodoping Triggers Purely Structural Phase Transition in a Perovskite

    MARVEL researchers were part of a group that used ultrafast X-ray diffraction to show how photodoping triggers a purely structural phase transition in a perovskite. The research was published in Physical Review Letters.

  • New Material from MARVEL Lab Cleans and Splits Water

    Researchers from the lab of NCCR MARVEL's deputy director Berend Smit and colleagues have developed a photocatalytic system that is based on a material in the class of metal-organic frameworks. The system can be used to degrade pollutants present in water while simultaneously producing hydrogen that can be captured and used further. The research was published in Advanced Functional Materials.