TY - JOUR A1 - Anker, Andy S. A1 - Aspuru-Guzik, Alán A1 - Ben Mahmoud, Chiheb A1 - Bennett, Sophie A1 - Briling, Ksenia R. A1 - Changiarath, Arya A1 - Chong, Sanggyu A1 - Collins, Christopher M. A1 - Cooper, Andrew I. A1 - Crusius, Daniel A1 - Darmawan, Kevion K. A1 - Das, Basita A1 - David, Nicholas A1 - Day, Graeme M. A1 - Deringer, Volker L. A1 - Duarte, Fernanda A1 - Eardley-Brunt, Annabel A1 - Evans, Matthew L. A1 - Evans, Rob A1 - Fairlamb, Ian A1 - Franklin, Barnabas A. A1 - Frey, Jeremy A1 - Ganose, Alex M. A1 - Goulding, Mark A1 - Hafizi, Roohollah A1 - Hakkennes, Matthijs A1 - Hickey, Niamh A1 - James, Gillian A1 - Jelfs, Kim E. A1 - Kalikadien, Adarsh V. A1 - Kapil, Venkat A1 - Koczor-Benda, Zsuzsanna A1 - Krammer, Ferdinand A1 - Kulik, Heather J. A1 - Kumar, Vishank A1 - Kuttner, Christian A1 - Lam, Erwin A1 - Lou, Yuchen A1 - Mante, Eltjo A1 - Martin, Jennie A1 - Mroz, Austin M. A1 - Nematiaram, Tahereh A1 - Pare, Charles W. P. A1 - Patra, Sarbani A1 - Proudfoot, James A1 - Ruscic, Branko A1 - Ryder, Matthew R. A1 - Sakaushi, Ken A1 - Saßmannshausen, Jörg A1 - Savoie, Brett M. A1 - Schneider, Nadine A1 - Schwaller, Philippe A1 - Skjelstad, Bastian Bjerkem A1 - Sun, Wenhao A1 - Szczypiński, Filip T. A1 - Torrisi, Steven A1 - Ueltzen, Katharina A1 - Vishnoi, Shubham A1 - Walsh, Aron A1 - Wang, Xinwei A1 - Wilson, Chloe A1 - Wu, Ruiqi A1 - Zeitler, Jakob T1 - Discovering structure–property correlations: General discussion N2 - This article is a discussion of the paper "Web-BO: Towards increased accessibility of Bayesian optimisation (BO) for chemistry" by Austin M. Mroz, Piotr N. Toka, Ehecatl Antonio del Río Chanona and Kim E. Jelfs (Faraday discussions, 2025, 256, 221-234). KW - Materials design KW - Machine learning KW - Automation KW - Materials discovery PY - 2025 DO - https://doi.org/10.1039/d4fd90062f SN - 1359-6640 SN - 1364-5498 VL - 256 IS - Themed collection: Data-driven discovery in the chemical sciences SP - 373 EP - 412 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-62208 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Comba, P. A1 - Emmerling, Franziska A1 - Jakob, M. A1 - Kraus, Werner A1 - Kubeil, M. A1 - Morgen, M. A1 - Pietzsch, J. A1 - Stephan, H. T1 - Copper(II) chemistry of the functionalized macrocycle cyclam tetrapropionic acid N2 - The CuII complex of H4TETP (H4TETP = 1,4,8,11-tetraazatetradecane-1,4,8,11-tetrapropionic acid) is five-coordinate with a distorted square-pyramidal structure (τ = 0.45; i.e. the geometry is nearly half-way between square-pyramidal and trigonal-bipyramidal) and a relatively long Cu–N and a short Cu–O bond; the comparison between powder and solution electronic spectroscopy, the frozen solution EPR spectrum and ligand-field-based calculations (angular overlap model, AOM) indicate that the solution and solid state structures are very similar, i.e. the complex has a relatively low 'in-plane' and a significant axial ligand field with a dx²-y² ground state. The ligand-enforced structure is therefore shown to lead to a partially quenched Jahn–Teller distortion and to a relatively low complex stability, lower than with the corresponding acetate-derived ligand H4TETA. This is confirmed by potentiometric titration and by the biodistribution with 64Cu-labeled ligands which show that the uptake in the liver is significantly increased with the H4TETP-based system. KW - Copper(II) KW - Chemistry PY - 2013 DO - https://doi.org/10.1039/c2dt32356g SN - 1477-9226 SN - 1477-9234 SN - 1364-5447 VL - 42 IS - 17 SP - 6142 EP - 6148 PB - RSC CY - Cambridge AN - OPUS4-28075 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Batatia, Ilyes A1 - Benner, Philipp A1 - Chiang, Yuan A1 - Elena, Alin M. A1 - Kovács, Dávid P. A1 - Riebesell, Janosh A1 - Advincula, Xavier R. A1 - Asta, Mark A1 - Avaylon, Matthew A1 - Baldwin, William J. A1 - Berger, Fabian A1 - Bernstein, Noam A1 - Bhowmik, Arghya A1 - Bigi, Filippo A1 - Blau, Samuel M. A1 - Cărare, Vlad A1 - Ceriotti, Michele A1 - Chong, Sanggyu A1 - Darby, James P. A1 - De, Sandip A1 - Della Pia, Flaviano A1 - Deringer, Volker L. A1 - Elijošius, Rokas A1 - El-Machachi, Zakariya A1 - Fako, Edvin A1 - Falcioni, Fabio A1 - Ferrari, Andrea C. A1 - Gardner, John L. A. A1 - Gawkowski, Mikołaj J. A1 - Genreith-Schriever, Annalena A1 - George, Janine A1 - Goodall, Rhys E. A. A1 - Grandel, Jonas A1 - Grey, Clare P. A1 - Grigorev, Petr A1 - Han, Shuang A1 - Handley, Will A1 - Heenen, Hendrik H. A1 - Hermansson, Kersti A1 - Ho, Cheuk Hin A1 - Hofmann, Stephan A1 - Holm, Christian A1 - Jaafar, Jad A1 - Jakob, Konstantin S. A1 - Jung, Hyunwook A1 - Kapil, Venkat A1 - Kaplan, Aaron D. A1 - Karimitari, Nima A1 - Naik, Aakash A. A1 - Csányi, Gábor T1 - A foundation model for atomistic materials chemistry N2 - Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model—and its qualitative and at times quantitative accuracy—on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or “foundation” model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields. KW - Materials Design KW - Thermal Conducitivity KW - Nanoparticles KW - Batteries PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647829 DO - https://doi.org/10.1063/5.0297006 SN - 0021-9606 VL - 163 IS - 18 SP - 1 EP - 89 PB - AIP Publishing AN - OPUS4-64782 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lu, Z. C. A1 - Haist, M. A1 - Ivanov, D. A1 - Jakob, C. A1 - Jansen, D. A1 - Schmid, M. A1 - Kißling, P. A. A1 - Leinitz, Sarah A1 - Link, J. A1 - Mechtcherine, V. A1 - Neubauer, J. A1 - Plank, J. A1 - Schmidt, Wolfram A1 - Schilde, C. A1 - Schröfl, C. A1 - Sowoidnich, T. A1 - Stephan, D. T1 - Characterization data of reference cement CEM III/A 42.5N used for priority program DFG SPP 2005 "Opus Fluidum Futurum - Rheology of reactive, multiscale, multiphase construction materials" N2 - Two types of cements were selected as the reference cement in the priority program 2005 of the German Research Foundation (DFG SPP 2005). A thorough characterization of CEM I 42.5 R has been made in a recent publication. In this paper, the characterization data of the other reference cement CEM III/A 42.5 N are presented from the aspects of chemical and mineralogical compositions as well as physical and chemical properties. The characterization data of the slag, which is the second main constituent of this specific cement besides the clinker, are presented independently. For all data received, the mean values and the corresponding errors were calculated. The data shall be used for the ongoing research within the priority program. Also, researchers from outside this priority program can benefit from these data if the same materials are used. KW - Cement KW - Slag KW - Characterization KW - DFG SPP 2005 PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-568980 DO - https://doi.org/10.1016/j.dib.2020.105524 SN - 2352-3409 VL - 30 SP - 1 EP - 14 PB - Elsevier CY - Amsterdam AN - OPUS4-56898 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Pott, U. A1 - Crasselt, Claudia A1 - Fobbe, N. A1 - Haist, M. A1 - Heinemann, M. A1 - Hellmann, S. A1 - Ivanov, D. A1 - Jakob, C. A1 - Jansen, D. A1 - Lei, L. A1 - Li, R. A1 - Link, J. A1 - Lowke, D. A1 - Mechtcherine, V. A1 - Neubauer, J. A1 - Nicia, D. A1 - Plank, J. A1 - Reißig, S. A1 - Schäfer, T. A1 - Schilde, C. A1 - Schmidt, Wolfram A1 - Schröfl, C. A1 - Sowoidnich, T. A1 - Strybny, B. A1 - Ukrainczyk, N. A1 - Wolf, J. A1 - Xiao, P. A1 - Stephan, D. T1 - Characterization data of reference materials used for phase II of the priority program DFG SPP 2005 “Opus Fluidum Futurum –Rheology of reactive, multiscale, multiphase construction materials” N2 - A thorough characterization of base materials is the prereq- uisite for further research. In this paper, the characterization data of the reference materials (CEM I 42.5 R, limestone pow- der, calcined clay and a mixture of these three components) used in the second funding phase of the priority program 2005 of the German Research Foundation (DFG SPP 2005) are presented under the aspects of chemical and min- eralogical composition as well as physical and chemical properties. The data were collected based on tests performed by up to eleven research groups involved in this cooperative program. KW - Portland cement KW - Limestone powder KW - Calcined clay KW - Sustainable cement KW - DFG SPP 2005 PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-569913 DO - https://doi.org/10.1016/j.dib.2023.108902 VL - 47 SP - 1 EP - 19 PB - Elsevier AN - OPUS4-56991 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ewert, Uwe A1 - Redmer, Bernhard A1 - Neundorf, B. A1 - Jakob, M. A1 - Kiechle, H. A1 - Zaiss, W. T1 - Auf dem Weg nach Europa: Erfahrungen bei der Einführung der ENIQ-Methodik T2 - DACH - Jahrestagung 2004 CY - Salzburg, Austria DA - 2004-05-17 PY - 2004 AN - OPUS4-19971 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Redmer, Bernhard A1 - Ewert, Uwe A1 - Neundorf, B. A1 - Jakob, M. T1 - Tomographie 3D-Radiometry for the Visualisation and Measurement of the Defects of Girth Seams T2 - 9th European Conference on NDT CY - Berlin, Germany DA - 2006-09-25 KW - Röntgen KW - Digitale Detektoren KW - Tomographie KW - TomoCAR KW - Schweißnähte KW - Analyse KW - Bewertung PY - 2006 SN - 3-931381-86-2 SP - 1(?) EP - 10(?) PB - European Federation for Non-Destructive Testing CY - Berlin AN - OPUS4-13971 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Jakob, M. T1 - Untersuchungen über die Wärmeleitfähigkeit feuerfester Baustoffe - Zuschrift PY - 1919 VL - 37 IS - 5-6 SP - 335 EP - 336 PB - Springer CY - Berlin AN - OPUS4-15526 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Müller, B. A1 - Dahms, A. A1 - Jakob, B. A1 - Knudsen, H.N. A1 - Afshari, A. A1 - Wargocki, P. A1 - Olesen, B. A1 - Berglund, B. A1 - Ramalho, O. A1 - Häringer, D. A1 - Jann, Oliver A1 - Horn, Wolfgang A1 - Nesa, D. A1 - Loubet, F. A1 - Ruponen, M. T1 - Measuring perceived air quality and intensity by means of sensor systems, the European Project SysPAQ T2 - Healthy buildings 2009 - 9th International conference & exhibition CY - Syracuse, NY, USA DA - 2009-09-13 KW - Sensor systems KW - Perceived air quality KW - Perceived intensity PY - 2009 IS - Paper 326 SP - 1 EP - 4 CY - Syracuse, NY, USA AN - OPUS4-20106 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lu, Z. A1 - Haist, M. A1 - Ivanov, D. A1 - Jakob, C. A1 - Jansen, D. A1 - Leinitz, Sarah A1 - Link, J. A1 - Mechtcherine, V. A1 - Neubauer, J. A1 - Plank, J. A1 - Schmidt, Wolfram A1 - Schilde, C. A1 - Schröfl, C. A1 - Sowoidnich, T. A1 - Stephan, D. T1 - Characterization data of reference cement CEM I 42.5 R used for Priority Program DFG SPP 2005 “Opus Fluidum Futurum - Rheology of reactive, multiscale, multiphase construction materials” N2 - A thorough characterization of starting materials is the precondition for further research, especially for cement, which contains various phases and presents quite a complex material for fundamental scientific investigation. In the paper at hand, the characterization data of the reference cement CEM I 42.5 R used within the priority program 2005 of the German Research Foundation (DFG SPP 2005) are presented from the aspects of chemical and mineralogical compositions as well as physical and chemical properties. The data were collected based on tests conducted by nine research groups involved in this cooperative program. For all data received, the mean values and the corresponding errors were calculated. The results shall be used for the ongoing research within the priority program. KW - Portland cement KW - Characterization KW - DFG SPP 2005 PY - 2019 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-500849 DO - https://doi.org/10.1016/j.dib.2019.104699 SN - 2352-3409 VL - 27 SP - 104699 PB - Elsevier Inc. AN - OPUS4-50084 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - INPR A1 - Xing, Na A1 - Er, Jasmin A1 - Vidal, Ricardo M. A1 - Khadka, Sandhya A1 - Schusterbauer, Robert A1 - Rosentreter, Maik A1 - Etouki, Ranen A1 - Ahmed, Rameez A1 - Page, Taylor A1 - Nickl, Philip A1 - Bawadkji, Obida A1 - Wiesner, Anja A1 - Radnik, Jörg A1 - Hodoroaba, Vasile-Dan A1 - Ludwig, Kai A1 - Trimpert, Jakob A1 - Donskyi, Ievgen T1 - Scalable covalently functionalized black phosphorus hybrids for broadspectrum virucidal activity N2 - At the onset of viral outbreaks, broad-spectrum antiviral materials are crucial before specific therapeutics become available. We report scalable, biodegradable black phosphorus (BP) hybrids that provide mutation-resilient virucidal protection. BP sheets, produced via an optimized mechanochemical process, are covalently functionalized with 2-azido-4,6-dichloro- 1,3,5-triazine to form P=N bonds. Fucoidan, a sulfated polysaccharide with intrinsic antiviral activity, and hydrophobic chains are then incorporated to achieve irreversible viral deactivation. The material exhibits strong antiviral inhibition and complete virucidal activity against multiple viruses, including recent severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) variants. It maintains high biocompatibility, remains effective against viral mutations, and is shelf stable for at least five month. The combination of biodegradability, scalable synthesis, and synergistic antiviral and virucidal mechanisms establishes BP-conjugates as a new class of highly efficient antivirals. They offer a broad spectrum antiviral solutions that could bridge the gap between antiviral medicines and general antiseptics. KW - Black phosphorus KW - Antiviral materials KW - Functionalization KW - Biodegradability KW - Sheets PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652941 DO - https://doi.org/10.48550/arXiv.2510.12854 SN - 2331-8422 SP - 1 EP - 22 PB - Cornell University CY - Ithaca, NY AN - OPUS4-65294 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -