@article{30103,
  author       = {{Huang, Jingyuan and Orive, Alejandro Gonzalez and Krüger, Jan Tobias and Hoyer, Kay-Peter and Keller, Adrian and Grundmeier, Guido}},
  issn         = {{0010-938X}},
  journal      = {{Corrosion Science}},
  keywords     = {{General Materials Science, General Chemical Engineering, General Chemistry}},
  pages        = {{110186}},
  publisher    = {{Elsevier BV}},
  title        = {{{Influence of proteins on the corrosion of a conventional and selective laser beam melted FeMn alloy in physiological electrolytes}}},
  doi          = {{10.1016/j.corsci.2022.110186}},
  volume       = {{200}},
  year         = {{2022}},
}

@article{34654,
  author       = {{Kusoglu, Ihsan Murat and Vieth, Pascal and Heiland, Steffen and Huber, Florian and Lüddecke, Arne and Ziefuss, Anna Rosa and Kwade, Arno and Schmidt, Michael and Schaper, Mirko and Barcikowski, Stephan and Grundmeier, Guido}},
  issn         = {{2212-8271}},
  journal      = {{Procedia CIRP}},
  keywords     = {{General Medicine}},
  pages        = {{10--13}},
  publisher    = {{Elsevier BV}},
  title        = {{{Microstructure and corrosion properties of PBF-LB produced carbide nanoparticles additivated AlSi10Mg parts}}},
  doi          = {{10.1016/j.procir.2022.08.046}},
  volume       = {{111}},
  year         = {{2022}},
}

@inproceedings{44376,
  author       = {{Tonbul, Güldeniz and Kappler, Julian  and Murugan, Saravanakumar  and Schoch, Roland  and Nowakowski, Michal  and Lange, Pia  and Bauer, Matthias and Buchmeiser, Michael R.}},
  location     = {{Edinburgh}},
  title        = {{{Development of Battery System Based on Na-S and Characterization Using X-ray Absorption Spectroscopy}}},
  year         = {{2022}},
}

@article{45007,
  author       = {{Yang, Y. and Cheramy, J. and Brehm, Martin and Xu, Y.}},
  journal      = {{ChemPhysChem}},
  pages        = {{e202200161}},
  title        = {{{Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations}}},
  doi          = {{10.1002/cphc.202200161}},
  volume       = {{23 (11)}},
  year         = {{2022}},
}

@article{45010,
  author       = {{Chahal, R. and Roy, S. and Brehm, Martin and Banerjee, S. and Bryantsev, V. and Lam, S.}},
  journal      = {{JACS Au}},
  pages        = {{2693--2702}},
  title        = {{{Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt}}},
  doi          = {{10.1021/jacsau.2c00526}},
  volume       = {{2 (12)}},
  year         = {{2022}},
}

@article{45008,
  author       = {{Taherivardanjani, S. and Blasius, J. and Brehm, Martin and Dötzer, R. and Kirchner, B.}},
  journal      = {{J. Phys. Chem. A}},
  pages        = {{7070--7083}},
  title        = {{{Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives}}},
  doi          = {{10.1021/acs.jpca.2c03133}},
  volume       = {{126 (40)}},
  year         = {{2022}},
}

@article{45009,
  author       = {{Frömbgen, T. and Blasius, J. and Alizadeh, V. and Chaumont, A. and Brehm, Martin and Kirchner, B.}},
  journal      = {{J. Chem. Inf. Model.}},
  pages        = {{5634--5644}},
  title        = {{{Cluster Analysis in Liquids: A Novel Tool in TRAVIS}}},
  doi          = {{10.1021/acs.jcim.2c01244}},
  volume       = {{62 (22)}},
  year         = {{2022}},
}

@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{58571,
  author       = {{Dogan, Deniz and Ruthmann, Simon and Seewald, Oliver and Bremser, Wolfgang}},
  issn         = {{0300-9440}},
  journal      = {{Progress in Organic Coatings}},
  publisher    = {{Elsevier BV}},
  title        = {{{Tuning of antifouling active PDMS domains tethered to epoxy/amine surface}}},
  doi          = {{10.1016/j.porgcoat.2022.106977}},
  volume       = {{170}},
  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}},
}