TY - JOUR A1 - Anker, Andy S. A1 - Aspuru-Guzik, Alán A1 - Bechtel, Tim A1 - Bigi, Filippo A1 - Briling, Ksenia R. A1 - Das, Basita A1 - David, Nicholas A1 - Day, Graeme M. A1 - Deringer, Volker L. A1 - Dyer, Matthew A1 - Eardley-Brunt, Annabel A1 - Evans, Matthew L. A1 - Evans, Rob A1 - Franklin, Barnabas A. A1 - Ganose, Alex M. A1 - George, Janine A1 - Goulding, Mark A1 - Hickey, Niamh A1 - James, Gillian A1 - Kalikadien, Adarsh V. A1 - Kapil, Venkat A1 - Kulik, Heather J. A1 - Kumar, Vishank A1 - Kuttner, Christian A1 - Lam, Erwin A1 - Lederbauer, Magdalena A1 - Lou, Yuchen A1 - Martin, Jennie A1 - Marulanda Bran, Andres A1 - Mathea, Miriam A1 - Pickard, Chris J. A1 - Ruscic, Branko A1 - Ryder, Matthew R. A1 - Sabanza Gil, Victor A1 - Schwaller, Philippe A1 - Segler, Marwin H. S. A1 - Sun, Wenhao A1 - Tanovic, Sara A1 - Treyde, Wojtek A1 - Walsh, Aron A1 - Wu, Ruiqi T1 - Discovering synthesis targets: General discussion N2 - This article is a discussion of the paper "Analysis of uncertainty of neural fingerprint-based models" by Christian W. Feldmann, Jochen Sieg and Miriam Mathea (Faraday discussions, 2025, DOI: 10.1039/D4FD00095A). KW - Automation KW - Materials acceleration platforms KW - Machine learning KW - Materials design KW - Materials discovery KW - Density functional theory KW - Ab initio PY - 2025 DO - https://doi.org/10.1039/D4FD90064B SN - 1359-6640 SN - 1364-5498 VL - 256 IS - Themed collection: Data-driven discovery in the chemical sciences SP - 639 EP - 663 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-62317 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Natte, Kishore A1 - Friedrich, Jörg Florian A1 - Wohlrab, Sebastian A1 - Lutzki, J. A1 - von Klitzing, R. A1 - Österle, Werner A1 - Orts-Gil, Guillermo T1 - Impact of polymer shell on the formation and time evolution of nanoparticle-protein corona N2 - The study of protein corona formation on nanoparticles (NPs) represents an actual main issue in colloidal, biomedical and toxicological sciences. However, little is known about the influence of polymer shells on the formation and time evolution of protein corona onto functionalized NPs. Therefore, silicapoly(ethylene glycol) core–shell nanohybrids (SNPs@PEG) with different polymer molecular weights (MW) were synthesized and exhaustively characterized. Bovine serum albumin (BSA) at different concentrations (0.1–6 wt%) was used as model protein to study protein corona formation and time evolution. For pristine SNPs and SNPs@PEG (MW = 350 g/mol), zeta potential at different incubation times show a dynamical evolution of the nanoparticle–protein corona. Oppositely, for SNPs@PEG with MW ≥2000 g/mol a significant suppression of corona formation and time evolution was observed. Furthermore, AFM investigations suggest a different orientation (side-chain or perpendicular) and Penetration depth of BSA toward PEGylated surfaces depending on the polymer length which may explain differences in protein corona evolution. KW - Nanoparticles KW - Silica KW - PEGylation KW - Protein corona KW - BSA KW - Biointerface PY - 2013 DO - https://doi.org/10.1016/j.colsurfb.2012.11.019 SN - 0927-7765 VL - 104 SP - 213 EP - 220 PB - Elsevier AN - OPUS4-38547 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Natte, Kishore A1 - Österle, Werner A1 - Friedrich, Jörg Florian A1 - von Klitzing, R. A1 - Orts-Gil, Guillermo T1 - Tuning interfacial properties and colloidal behavior of hybrid nanoparticles by controlling the polymer precursor N2 - A facile and versatile synthetic route for controlling the size and surface potential of organic–inorganic hybrid silica nanoparticles (NPs) is introduced in this paper. For polymer-grafted NPs, the density of polymer chains on the surface is strongly affected by the concentration of precursor. Nevertheless, for condensed NPs, the precursor concentration determines the particle size but not the density of polymer chains on the surface or the adsorption of bovine serum albumin (BSA). Results presented here may have Major implications in biomedical and colloidal chemistry since interfacial and colloidal properties are known to drive several processes associated with nanoparticles in biological media. KW - BSA KW - Bio-interface KW - Nanosilica hybrids KW - PEG KW - Protein corona PY - 2012 DO - https://doi.org/10.1002/macp.201200148 SN - 0025-116X SN - 1022-1352 SN - 1521-3935 VL - 213 IS - 22 SP - 2412 EP - 2419 PB - Whiley-VCH CY - Weinheim AN - OPUS4-38549 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Österle, Werner A1 - Orts Gil, Guillermo A1 - Gross, Thomas A1 - Deutsch, Cornelius A1 - Hinrichs, R. A1 - Vasconcellos, M.A.Z. A1 - Zoz, H. A1 - Yigit, D. A1 - Sun, X. T1 - Impact of high energy ball milling on the nanostructure of magnetite-graphite and magnetite-graphite-molybdenum disulphide blends N2 - Different, partly complementary and partly redundant characterization methods were applied to study the transition of magnetite, graphite and MoS2 powders to mechanically alloyed nanostructures. The applied methods were: Transmission electron microscopy (TEM), Mössbauer spectroscopy (MS), Raman spectroscopy (RS), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). The main objective was to prepare a model material providing the essential features of a typical tribofilm forming during automotive braking, and to assess the impact of different constituents on sliding behaviour and friction level. Irrespective of the initial grain size, the raw materials were transferred to a nanocrystalline structure and mixed on a nanoscopic scale during high energy ball milling. Whereas magnetite remained almost unchanged, graphite and molybdenum disulphide were transformed to a nanocrystalline and highly disordered structure. The observed increase of the coefficient of friction was attributed to a loss of lubricity of the latter ingredient due to this transformation and subsequent oxidation. KW - Ball milling KW - Mössbauer spectroscopy KW - Raman spectroscopy KW - Transmission electron microscopy KW - X-ray diffraction KW - X-ray photoelectron spectroscopy PY - 2013 DO - https://doi.org/10.1016/j.matchar.2013.09.007 SN - 1044-5803 SN - 1873-4189 VL - 86 SP - 28 EP - 38 PB - Elsevier Inc. CY - New York, NY AN - OPUS4-29697 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - García-Acosta, B. A1 - Albiach-Martí, X. A1 - García, E. A1 - Gil, R. A1 - Martínez-Mánez, Ramon A1 - Rurack, Knut A1 - Sancenón, F. A1 - Soto, J. T1 - Coordinative and electrostatic forces in action: from the design of differential chromogenic anion sensors to selective carboxylate recognition N2 - A new family of differential chromogenic anion chemosensors is described based on anilinopyridine–metal cation coordinative signalling ensembles KW - Differentielle Sensoren KW - Anionen KW - Carboxylat KW - Chromogene Sensoren KW - Koordinative Bindungen KW - Elektrostatische Wechselwirkungen PY - 2004 DO - https://doi.org/10.1039/b314997h SN - 0022-4936 SN - 0009-241x SN - 1359-7345 SN - 1364-548x IS - 7 SP - 774 EP - 775 PB - Royal Society of Chemistry CY - Cambridge AN - OPUS4-3438 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Drescher, Daniela A1 - Orts Gil, Guillermo A1 - Laube, G. A1 - Natte, Kishore A1 - Veh, R.W. A1 - Österle, Werner A1 - Kneipp, Janina T1 - Toxicity of amorphous silica nanoparticles on eukaryotic cell model is determined by particle agglomeration and serum protein adsorption effects N2 - Cell cultures form the basis of most biological assays conducted to assess the cytotoxicity of nanomaterials. Since the molecular environment of nanoparticles exerts influence on their physicochemical properties, it can have an impact on nanotoxicity. Here, toxicity of silica nanoparticles upon delivery by fluid-phase uptake is studied in a 3T3 fibroblast cell line. Based on XTT viability assay, cytotoxicity is shown to be a function of (1) particle concentration and (2) of fetal calf serum (FCS) content in the cell culture medium. Application of dynamic light scattering shows that both parameters affect particle agglomeration. The DLS Experiments verify the stability of the nanoparticles in culture medium without FCS over a wide range of particle concentrations. The related toxicity can be mainly accounted for by single silica nanoparticles and small agglomerates. In contrast, agglomeration of silica nanoparticles in all FCS-containing media is observed, resulting in a decrease of the associated toxicity. This result has implications for the evaluation of the cytotoxic potential of silica nanoparticles and possibly also other nanomaterials in standard cell culture. KW - Agglomeration KW - Cytotoxicity KW - Fibroblast cells KW - Serum proteins KW - Silica nanoparticles PY - 2011 DO - https://doi.org/10.1007/s00216-011-4893-7 SN - 1618-2642 SN - 1618-2650 VL - 400 IS - 5 SP - 1367 EP - 1373 PB - Springer CY - Berlin AN - OPUS4-23678 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -