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A bridge between trust and control: computational workflows meet automated battery cycling
(2024)Journal of Materials Chemistry ACompliance with good research data management practices means trust in the integrity of the data, and it is achievable by full control of the data gathering process. In this work, we demonstrate tooling which bridges these two aspects, and illustrate its use in a case study of automated battery cycling. We successfully interface off-the-shelf battery cycling hardware with the computational workflow management software AiiDA, allowing us ...Journal Article -
Probing structural and dynamic properties of MAPbCl₃ hybrid perovskite using Mn²⁺ EPR
(2024)Dalton TransactionsHybrid methylammonium (MA) lead halide perovskites have emerged as materials exhibiting excellent photovoltaic performance related to their rich structural and dynamic properties. Here, we use multifrequency (X-, Q-, and W-band) electron paramagnetic resonance (EPR) spectroscopy of Mn2+ impurities in MAPbCl(3) to probe the structural and dynamic properties of both the organic and inorganic sublattices of this compound. The temperature ...Journal Article -
The circular economy of water across the six continents
(2024)Chemical Society ReviewsWater is our most valuable and precious resource, yet it is only available in a limited amount. Sustainable use of water can therefore only operate in a circular way; nonetheless, still today depletion of water resources proceeds at an accelerated pace. Here, we quantitatively assess the water circular economy and the status of water management across 132 countries distributed over six continents by introducing the water circular economy ...Review Article -
Improving access and use of climate projections for ecological research through the use of a new Python tool
(2024)EcographyOver the past decade, the use of future climate projections from the coupled model intercomparison project (CMIP) has become central in biodiversity science. Pre-packaged datasets containing future projections of the widely used bioclimatic variables, for different times and socio-economic pathways, have contributed immensely to the study of climate change implications for biodiversity. However, these datasets lack the flexibility to ...Journal Article -
Electronic structure and transport in the potential Luttinger liquids CsNb₃Br₇S and RbNb₃Br₇S
(2024)Physical Chemistry Chemical PhysicsThe crystal structures of ANb₃Br₇S (A = Rb and Cs) have been refined by single crystal X-ray diffraction, and are found to form highly anisotropic materials based on chains of the triangular Nb₃ cluster core. The Nb₃ cluster core contains seven valence electrons, six of them being assigned to Nb-Nb bonds within the Nb₃ triangle and one unpaired d electron. The presence of this surplus electron gives rise to the formation of correlated ...Journal Article -
The luminescent semiconductor Pb₇I₆(CN₂)₄
(2024)Dalton TransactionsThe development of new compounds in the domain of metal dinitridocarbonates is most efficiently performed via solid-state metathesis or simply by addition reactions. Our discovery of Pb₇I₆(CN₂)₄ is the result of a solid-state reaction of PbCN₂ with PbI₂ at 420 degrees C. Its crystal structure was solved and refined from X-ray diffraction data based on a single crystal with the space group P6₃/mmc. The crystal structure is based on a network ...Journal Article -
Control of Ge island coalescence for the formation of nanowires on silicon
(2024)Nanoscale HorizonsGermanium nanowires could be the building blocks of hole-spin qubit quantum computers. Selective area epitaxy enables the direct integration of Ge nanowires on a silicon chip while controlling the device design, density, and scalability. For this to become a reality, it is essential to understand and control the initial stages of the epitaxy process. In this work, we highlight the importance of surface treatment in the reactor prior to ...Journal Article -
Relaxation enhancement by microwave irradiation may limit dynamic nuclear polarization
(2024)Physical Chemistry Chemical PhysicsDynamic nuclear polarization enables the hyperpolarization of nuclear spins beyond the thermal-equilibrium Boltzmann distribution. However, it is often unclear why the experimentally measured hyperpolarization is below the theoretically achievable maximum polarization. We report a (near-) resonant relaxation enhancement by microwave (MW) irradiation, leading to a significant increase in the nuclear polarization decay compared to measurements ...Journal Article -
Plasmon resonance dynamics and enhancement effects in tris(2,2′-bipyridine)ruthenium(II) gold nanosphere oligomers
(2024)NanoscaleRuthenium-based metal complexes are one of the most widely studied dyes because of their rich photochemistry and light-harvesting properties. Significant attention has been paid to the energy and charge transfer dynamics of these dyes on semiconductor substrates. However, studies on photophysical and photochemical properties of these dyes in plasmonic environments are rare. In this study, we report a plasmon-mediated resonance energy ...Journal Article -
Design of polybenzimidazolium membranes for use in vanadium redox flow batteries
(2024)Journal of Materials Chemistry AIn recent years, polybenzimidazole (PBI) membranes have been proposed for vanadium redox flow batteries (VRFBs) as an alternative to perfluoroalkylsulfonic acid membranes such as Nafion (TM). Despite their excellent capacity retention, PBI membranes tend to suffer from a low ionic conductivity. The formation of a polybenzimidazolium through an N-alkylation of the benzimidazole core is shown to improve the ionic conductivity of the membrane, ...Journal Article