@article{33834,
  abstract     = {{<jats:p>Elucidating and quantifying the effects of doping on halide perovskites using lithium ion batteries.</jats:p>}},
  author       = {{Mathieson, Angus G. M. and Dose, Wesley M. and Steinrück, Hans-Georg and Takacs, Christopher J. and Feldmann, Sascha and Pandya, Raj and Merryweather, Alice J. and Mackanic, David and Rao, Akshay and Deschler, Felix and De Volder, Michael}},
  issn         = {{1754-5692}},
  journal      = {{Energy & Environmental Science}},
  keywords     = {{Pollution, Nuclear Energy and Engineering, Renewable Energy, Sustainability and the Environment, Environmental Chemistry}},
  number       = {{10}},
  pages        = {{4323--4337}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{A mechanistic study of the dopant-induced breakdown in halide perovskites using solid state energy storage devices}}},
  doi          = {{10.1039/d2ee01754g}},
  volume       = {{15}},
  year         = {{2022}},
}

@unpublished{32404,
  abstract     = {{The CP2K program package, which can be considered as the swiss army knife of
atomistic simulations, is presented with a special emphasis on ab-initio
molecular dynamics using the second-generation Car-Parrinello method. After
outlining current and near-term development efforts with regards to massively
parallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches
on how we plan to take full advantage of future low-precision hardware
architectures are introduced. Our focus here is on combining our submatrix
method with the approximate computing paradigm to address the immanent exascale
era.}},
  author       = {{Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}},
  booktitle    = {{arXiv:2205.14741}},
  title        = {{{CP2K on the road to exascale}}},
  year         = {{2022}},
}

@article{33684,
  author       = {{Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt, Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and Kühne, Thomas and Plessl, Christian}},
  issn         = {{0167-8191}},
  journal      = {{Parallel Computing}},
  keywords     = {{Artificial Intelligence, Computer Graphics and Computer-Aided Design, Computer Networks and Communications, Hardware and Architecture, Theoretical Computer Science, Software}},
  publisher    = {{Elsevier BV}},
  title        = {{{Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms}}},
  doi          = {{10.1016/j.parco.2022.102920}},
  volume       = {{111}},
  year         = {{2022}},
}

@article{46479,
  author       = {{Bobzin, K. and Kalscheuer, C. and Grundmeier, Guido and Kollmann, S. and Carlet, M. and de los Arcos de Pedro, Maria Teresa}},
  issn         = {{0257-8972}},
  journal      = {{Surface and Coatings Technology}},
  keywords     = {{Materials Chemistry, Surfaces, Coatings and Films, Surfaces and Interfaces, Condensed Matter Physics, General Chemistry}},
  publisher    = {{Elsevier BV}},
  title        = {{{Oxidation stability of chromium aluminum oxynitride hard coatings}}},
  doi          = {{10.1016/j.surfcoat.2022.128927}},
  volume       = {{449}},
  year         = {{2022}},
}

@inproceedings{33559,
  author       = {{Elsner, Julia and Tenberge, Claudia and Fechner, Sabine}},
  booktitle    = {{Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen}},
  editor       = {{Habig, Sebastian and van Vorst, Helena}},
  pages        = {{500--503}},
  title        = {{{Analogien zur Förderung schülerseitigen Modellierens im Sachunterricht}}},
  volume       = {{42}},
  year         = {{2022}},
}

@article{40987,
  abstract     = {{<The replacement of noble metal catalysts by abundant iron as an active compound in CO oxidation is of ecologic and economic interest. However, improvement of their catalytic performance to the same level as state-of-the-art noble metal catalysts requires an in depth understanding of their working principle on an atomic level. As a contribution to this aim, a series of iron oxide catalysts with varying Fe loadings from 1 to 20 wt% immobilized on a γ-Al2O3 support is presented here, and a multidimensional structure–activity correlation is established. The CO oxidation activity is correlated to structural details obtained by various spectroscopic, diffraction, and microscopic methods, such as PXRD, PDF analysis, DRUVS, Mössbauer spectroscopy, STEM-EDX, and XAS. Low Fe loadings lead to less agglomerated but high percentual amounts of isolated, tetrahedrally coordinated iron oxide species, while the absolute amount of isolated species reaches its maximum at high Fe loadings. Consequently, the highest CO oxidation activity in terms of turnover frequencies can be correlated to small, finely dispersed iron oxide species with a large amount of tetrahedrally oxygen coordinated iron sites, while the overall amount of isolated iron oxide species correlates with a lower light-off temperature.}},
  author       = {{Schlicher, Steffen and Prinz, Nils and Bürger, Julius and Omlor, Andreas and Singer, Christian and Zobel, Mirijam and Schoch, Roland and Lindner, Jörg K. N. and Schünemann, Volker and Kureti, Sven and Bauer, Matthias}},
  issn         = {{2073-4344}},
  journal      = {{Catalysts}},
  keywords     = {{Physical and Theoretical Chemistry, Catalysis, General Environmental Science, Key}},
  number       = {{6}},
  publisher    = {{MDPI AG}},
  title        = {{{Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation}}},
  doi          = {{10.3390/catal12060675}},
  volume       = {{12}},
  year         = {{2022}},
}

@article{59617,
  abstract     = {{<jats:p>There is an increasing interest in sensing applications for a variety of analytes in aqueous environments, as conventional methods do not work reliably under humid conditions or they require complex equipment with experienced operators. Hydrogel sensors are easy to fabricate, are incredibly sensitive, and have broad dynamic ranges. Experiments on their robustness, reliability, and reusability have indicated the possible long-term applications of these systems in a variety of fields, including disease diagnosis, detection of pharmaceuticals, and in environmental testing. It is possible to produce hydrogels, which, upon sensing a specific analyte, can adsorb it onto their 3D-structure and can therefore be used to remove them from a given environment. High specificity can be obtained by using molecularly imprinted polymers. Typical detection principles involve optical methods including fluorescence and chemiluminescence, and volume changes in colloidal photonic crystals, as well as electrochemical methods. Here, we explore the current research utilizing hydrogel-based sensors in three main areas: (1) biomedical applications, (2) for detecting and quantifying pharmaceuticals of interest, and (3) detecting and quantifying environmental contaminants in aqueous environments.</jats:p>}},
  author       = {{Völlmecke, Katharina and Afroz, Rowshon and Bierbach, Sascha and Brenker, Lee Josephine and Frücht, Sebastian and Glass, Alexandra and Giebelhaus, Ryland and Hoppe, Axel and Kanemaru, Karen and Lazarek, Michal and Rabbe, Lukas and Song, Longfei and Velasco Suarez, Andrea and Wu, Shuang and Serpe, Michael and Kuckling, Dirk}},
  issn         = {{2310-2861}},
  journal      = {{Gels}},
  number       = {{12}},
  publisher    = {{MDPI AG}},
  title        = {{{Hydrogel-Based Biosensors}}},
  doi          = {{10.3390/gels8120768}},
  volume       = {{8}},
  year         = {{2022}},
}

@article{59619,
  abstract     = {{<jats:title>Abstract</jats:title><jats:p>A frustrated Lewis pair‐catalyzed hydroboration of aromatic and aliphatic nitriles was developed. The catalyst provides the primary amines in high yields of 77–99% with catalyst loading as low as 2 mol%. The reaction displays high functional group tolerance towards esters, amides, nitro groups and aliphatic halides. The addition of the diborylated amines to ethyl 3‐phenylpropiolate proceeds with Z‐selectivity with d.r. of &gt;99:1 in 77–90% yield over two steps. The reaction mechanism was investigated by control and computational experiments.</jats:p><jats:p><jats:boxed-text content-type="graphic" position="anchor"><jats:graphic xmlns:xlink="http://www.w3.org/1999/xlink" mimetype="image/png" position="anchor" specific-use="enlarged-web-image" xlink:href="graphic/adsc202200525-toc-0001-m.png"><jats:alt-text>magnified image</jats:alt-text></jats:graphic></jats:boxed-text>
</jats:p>}},
  author       = {{Sieland, Benedikt and Hoppe, Axel and Stepen, Arne J. and Paradies, Jan}},
  issn         = {{1615-4150}},
  journal      = {{Advanced Synthesis &amp; Catalysis}},
  keywords     = {{hydroboration, nitrile, amine, frustrated Lewis pair, density functional theory}},
  number       = {{18}},
  pages        = {{3143--3148}},
  publisher    = {{Wiley}},
  title        = {{{Frustrated Lewis Pair‐Catalyzed Hydroboration of Nitriles: FLP Versus Borenium Catalysis}}},
  doi          = {{10.1002/adsc.202200525}},
  volume       = {{364}},
  year         = {{2022}},
}

@article{29790,
  abstract     = {{The free exciton transition (near-band-edge emission, NBE) of ZnO at ≈388 nm can be strongly enhanced and even stimulated by an underlying photonic structure. 1D Photonic crystals, so-called distributed Bragg reflectors, are utilized to suppress the deep-level emission of ZnO (DLE, ≈500–530 nm). The reflector stacks are fabricated in a layer-by-layer procedure by wet-chemical synthesis. They consist of low-ε porous SiO2 layers and high-ε TiO2 layers. Varying the thickness of the SiO2 layers allows tuning the optical bandgap in a wide range between ≈420 and 800 nm. A ZnO layer is deposited on top of the reflector stacks by sol–gel synthesis. The spontaneous photoluminescence (PL) emission of the ZnO film is modulated by the photonic structure. When the optical bandgap of the reflector is in resonance with the deep-level emission of ZnO (DLE, ≈500–530 nm), then this defect-related emission mode is suppressed. Strong NBE emission is observed even when the ZnO layer does not show any NBE emission (due to low crystallinity) in the absence of the photonic structure. With this cost-efficient synthesis method, emitters for, e.g., luminescent gas sensors can be fabricated.}},
  author       = {{Kothe, Linda and Albert, Maximilian and Meier, Cedrik and Wagner, Thorsten and Tiemann, Michael}},
  issn         = {{2196-7350}},
  journal      = {{Advanced Materials Interfaces}},
  keywords     = {{Mechanical Engineering, Mechanics of Materials}},
  publisher    = {{Wiley}},
  title        = {{{Stimulation and Enhancement of Near‐Band‐Edge Emission in Zinc Oxide by Distributed Bragg Reflectors}}},
  doi          = {{10.1002/admi.202102357}},
  volume       = {{9}},
  year         = {{2022}},
}

@article{33687,
  author       = {{Odziomek, Mateusz and Giusto, Paolo and Kossmann, Janina and Tarakina, Nadezda V. and Heske, Julian Joachim and Rivadeneira, Salvador M. and Keil, Waldemar and Schmidt, Claudia and Mazzanti, Stefano and Savateev, Oleksandr and Perdigón‐Toro, Lorena and Neher, Dieter and Kühne, Thomas and Antonietti, Markus and López‐Salas, Nieves}},
  issn         = {{0935-9648}},
  journal      = {{Advanced Materials}},
  keywords     = {{Mechanical Engineering, Mechanics of Materials, General Materials Science}},
  number       = {{40}},
  publisher    = {{Wiley}},
  title        = {{{“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor}}},
  doi          = {{10.1002/adma.202206405}},
  volume       = {{34}},
  year         = {{2022}},
}

@article{37942,
  author       = {{Andexer, Jennifer N. and Beifuss, Uwe and Brasholz, Malte and Breinbauer, Rolf and Breugst, Martin and Dumele, Oliver and Ernst, Martin and Ganardi, Ruth and Giese, Michael and Gulder, Tobias A. M. and Hüttel, Wolfgang and Kath‐Schorr, Stephanie and Körber, Karsten and Kordes, Markus and Lindel, Thomas and Mück‐Lichtenfeld, Christian and Niemeyer, Jochen and Pfau, Roland and Pfrengle, Fabian and Pietruszka, Jörg and Röckl, Johannes L. and Schaschke, Norbert and Sebode, Hanna and Senge, Mathias O. and Straub, Bernd F. and Teichert, Johannes and Waldvogel, Siegfried R. and Werner, Thomas and Winter, Christian}},
  issn         = {{1439-9598}},
  journal      = {{Nachrichten aus der Chemie}},
  keywords     = {{General Chemical Engineering, General Chemistry}},
  number       = {{3}},
  pages        = {{42--69}},
  publisher    = {{Wiley}},
  title        = {{{Trendbericht Organische Chemie 2022}}},
  doi          = {{10.1002/nadc.20224122453}},
  volume       = {{70}},
  year         = {{2022}},
}

@article{37938,
  author       = {{Terazzi, Constanza and Laatz, Karoline and von Langermann, Jan and Werner, Thomas}},
  issn         = {{2168-0485}},
  journal      = {{ACS Sustainable Chemistry and Engineering}},
  keywords     = {{T1, T3, CSSD}},
  number       = {{40}},
  pages        = {{13335--13342}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Synthesis of Cyclic Carbonates Catalyzed by CaI<sub>2</sub>–Et<sub>3</sub>N and Studies on Their Biocatalytic Kinetic Resolution}}},
  doi          = {{10.1021/acssuschemeng.2c03210}},
  volume       = {{10}},
  year         = {{2022}},
}

@article{37940,
  author       = {{Ren, Changyue and Spannenberg, Anke and Werner, Thomas}},
  issn         = {{2193-5807}},
  journal      = {{Asian Journal of Organic Chemistry}},
  keywords     = {{T1, T2, CSSD}},
  number       = {{9}},
  publisher    = {{Wiley}},
  title        = {{{Synthesis of Bifunctional Phosphonium Salts Bearing Perfluorinated Side Chains and Their Application in the Synthesis of Cyclic Carbonates from Epoxides and CO            <sub>2</sub>}}},
  doi          = {{10.1002/ajoc.202200156}},
  volume       = {{11}},
  year         = {{2022}},
}

@misc{62144,
  author       = {{Weber, Arne and Werner, Thomas and Grandane, Aiga and Stefanow, V. and Lenz, O.}},
  title        = {{{Verfahren zur Herstellung von Cedrendiol}}},
  year         = {{2022}},
}

@article{62235,
  abstract     = {{<jats:p>Additive manufacturing (AM) processes are not solely used where maximum design freedom meets low lot sizes. Direct microstructure design and topology optimization can be realized concomitantly during processing by adjusting the geometry, the material composition, and the solidification behavior of the material considered. However, when complex specific requirements have to be met, a targeted part design is highly challenging. In the field of biodegradable implant surgery, a cytocompatible material of an application-adapted shape has to be characterized by a specific degradation behavior and reliably predictable mechanical properties. For instance, small amounts of oxides can have a significant effect on microstructural development, thus likewise affecting the strength and corrosion behavior of the processed material. In the present study, biocompatible pure Fe was processed using electron powder bed fusion (E-PBF). Two different modifications of the Fe were processed by incorporating Fe oxide and Ce oxide in different proportions in order to assess their impact on the microstructural evolution, the mechanical response and the corrosion behavior. The quasistatic mechanical and chemical properties were analyzed and correlated with the final microstructural appearance.</jats:p>}},
  author       = {{Torrent, Christof J. J. and Krooß, Philipp and Huang, Jingyuan and Voigt, Markus and Ebbert, Christoph and Knust, Steffen and Grundmeier, Guido and Niendorf, Thomas}},
  issn         = {{2674-063X}},
  journal      = {{Alloys}},
  number       = {{1}},
  pages        = {{31--53}},
  publisher    = {{MDPI AG}},
  title        = {{{Oxide Modified Iron in Electron Beam Powder Bed Fusion—From Processability to Corrosion Properties}}},
  doi          = {{10.3390/alloys1010004}},
  volume       = {{1}},
  year         = {{2022}},
}

@article{62801,
  abstract     = {{The three-dimensional (3D) distribution of individual atoms on the surface of catalyst nanoparticles plays a vital role in their activity and stability. Optimising the performance of electrocatalysts requires atomic-scale information, but it is difficult to obtain. Here, we use atom probe tomography to elucidate the 3D structure of 10 nm sized Co2FeO4 and CoFe2O4 nanoparticles during oxygen evolution reaction (OER). We reveal nanoscale spinodal decomposition in pristine Co2FeO4. The interfaces of Co-rich and Fe-rich nanodomains of Co2FeO4 become trapping sites for hydroxyl groups, contributing to a higher OER activity compared to that of CoFe2O4. However, the activity of Co2FeO4 drops considerably due to concurrent irreversible transformation towards CoIVO2 and pronounced Fe dissolution. In contrast, there is negligible elemental redistribution for CoFe2O4 after OER, except for surface structural transformation towards (FeIII, CoIII)2O3. Overall, our study provides a unique 3D compositional distribution of mixed Co-Fe spinel oxides, which gives atomic-scale insights into active sites and the deactivation of electrocatalysts during OER.}},
  author       = {{Xiang, Weikai and Yang, Nating and Li, Xiaopeng and Linnemann, Julia and Hagemann, Ulrich and Ruediger, Olaf and Heidelmann, Markus and Falk, Tobias and Aramini, Matteo and DeBeer, Serena and Muhler, Martin and Tschulik, Kristina and Li, Tong}},
  issn         = {{2041-1723}},
  journal      = {{Nature Communications}},
  keywords     = {{electrocatalysis, oxygen evolution reaction, cobalt spinel, electrochemical impedance spectroscopy}},
  number       = {{1}},
  publisher    = {{Springer Science and Business Media LLC}},
  title        = {{{3D atomic-scale imaging of mixed Co-Fe spinel oxide nanoparticles during oxygen evolution reaction}}},
  doi          = {{10.1038/s41467-021-27788-2}},
  volume       = {{13}},
  year         = {{2022}},
}

@article{62813,
  abstract     = {{Nanostructured manganese oxides have a rich variety of morphologies and crystal phases which can undergo transformations during synthesis and application. Although these structural features are crucial for their performance, the mechanisms behind such transitions are not well understood. Herein, we describe the mechanism of transformation from layered 2D δ-MnO2 nanosheets to the scarcely reported γ-MnO2 nanocone morphology. Despite the common purpose of introducing Fe dopants to enhance the conductivity of layered manganese oxides, the Fe galvanic exchange reaction was found responsible for such coupled phase/morphology transition. Electrochemical characterization confirmed a distinct electrochemical behaviour of the nanocones, emphasizing the need to unravel the mechanism of 2D MnO2 transformation. Such mechanistic insights were gained by systematic and rigorous electron microscopy studies. The effect of the local chemical composition was determined by energy dispersive X-ray spectroscopy while electron energy loss spectroscopy unravelled the key influence of the oxidation state of Mn ions within nanosheets and nanocones. We propose and demonstrate a Mn2+-mediated oxidative mechanism of coupled morphology/phase transformation subjected to the equilibrium of Fe and Mn ions during galvanic exchange reaction. These findings contribute to the understanding of the growth and morphology/phase transformations of manganese oxide nanostructures, providing insights for the rational design of nanomaterials.}},
  author       = {{Aymerich-Armengol, Raquel and Cignoni, Paolo and Ebbinghaus, Petra and Linnemann, Julia and Rabe, Martin and Tschulik, Kristina and Scheu, Christina and Lim, Joohyun}},
  issn         = {{2050-7488}},
  journal      = {{Journal of Materials Chemistry A}},
  keywords     = {{manganese oxide, nanomaterials, TEM, supercapacitors}},
  number       = {{45}},
  pages        = {{24190--24198}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{Mechanism of coupled phase/morphology transformation of 2D manganese oxides through Fe galvanic exchange reaction}}},
  doi          = {{10.1039/d2ta06552e}},
  volume       = {{10}},
  year         = {{2022}},
}

@inproceedings{35830,
  author       = {{Elsner, Julia and Tenberge, Claudia and Fechner, Sabine}},
  booktitle    = {{Fostering scientific citizenship in an uncertain world (Proceedings of ESERA 2021)}},
  editor       = {{Carvalho, Graça S. and Afonso, Ana Sofia and Anastácio, Zélia}},
  pages        = {{1241--1249}},
  publisher    = {{CIEC, University of Minho}},
  title        = {{{Modeling-based learning about chemical phenomena in primary education}}},
  year         = {{2022}},
}

@inproceedings{62967,
  author       = {{Pollmeier, Pascal and Fechner, Sabine}},
  booktitle    = {{Conference of National Association for Research in Science Teaching (NARST)}},
  keywords     = {{Epistemologie, Evidenzen, Daten, Umgang mit Daten, Kompetenzen, Studierende}},
  location     = {{Vancouver}},
  title        = {{{Preservice science teachers‘ competences in evidence based practice a longitudinal case study}}},
  year         = {{2022}},
}

@inproceedings{33224,
  author       = {{Peeters, Hendrik and Habig, Sebastian and Fechner, Sabine}},
  booktitle    = {{Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen}},
  editor       = {{Habig, Sebastian and van Vorst, Helena}},
  keywords     = {{augmented reality, modelle, digitale Medien}},
  pages        = {{788--791}},
  title        = {{{Einbettung von Augmented Reality in den Experimentierprozess}}},
  volume       = {{42}},
  year         = {{2022}},
}