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Exploring tunneling ESEEM beyond methyl groups in nitroxides at low temperatures
(2024)Physical Chemistry Chemical PhysicsTunneling of methyl rotors coupled to an electron spin causes magnetic field independent electron spin echo envelope modulation (ESEEM) at low temperatures. For nitroxides containing alkyl substituents, we observe this effect as a contribution at the beginning of the Hahn echo decay signal occurring on a faster time scale than the matrix-induced decoherence. The tunneling ESEEM contribution includes information on the local environment ...Journal Article -
Integrating climate policies in the sustainability analysis of green chemicals
(2024)Green ChemistryNew and enhanced processes will not be the only drivers toward a sustainable chemical industry. Implementing climate policies will impact all components of the chemical supply chain over the following decades, making improvements in energy generation, material extraction, or transportation contribute to reducing the overall impacts of chemical technologies. Including this synergistic effect when comparing technologies offers a clearer ...Journal Article -
Developing a quantitative multimodal and multi-scale, fully non-destructive technique for the study of iron archaeological artefacts
(2024)Acta IMEKOThis article presents the methodology and initial findings of the SNSF Sinergia project CORINT. The project's objective is to elucidate the corrosion mechanisms affecting iron-based structures entrapped in various porous media. This paper focuses specifically on iron archaeological artefacts (IAAs) in soil. A novel multimodal quantitative imaging technique, which integrates neutron and X-ray computed tomography (NX-CT), is under development ...Journal Article -
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 -
MINDS: The JWST MIRI Mid-INfrared Disk Survey
(2024)Publications of the Astronomical Society of the PacificThe study of protoplanetary disks has become increasingly important with the Kepler satellite finding that exoplanets are ubiquitous around stars in our galaxy and the discovery of enormous diversity in planetary system architectures and planet properties. High-resolution near-IR and ALMA images show strong evidence for ongoing planet formation in young disks. The JWST MIRI mid-INfrared Disk Survey (MINDS) aims to (1) investigate the ...Journal 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 -
Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions
(2024)Digital DiscoveryIn this work, we explore how existing datasets of quantum chemical properties can be repurposed to build data-efficient downstream machine learning models, with a particular focus on predicting the activation energy of hydrogen atom transfer (HAT) reactions. Starting from a valence bond (VB) analysis of a generic HAT process, a set of informative descriptors is identified. Next, a surrogate neural network model is constructed to predict ...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 -
Highly selective, reversible water activation by P,N-cooperativity in pyridyl-functionalized phosphinines
(2024)Chemical ScienceTetrapyridyl-functionalized phosphinines were prepared and structurally characterized. The donor-functionalized aromatic phosphorus heterocycles react highly selectively and even reversibly with water. Calculations reveal P,N-cooperativity for this process, with the flanking pyridyl groups serving to kinetically enhance the formal oxidative addition process of H2O to the low-coordinate phosphorus atom via H-bonding. Subsequent tautomerization ...Journal Article