@article{25896,
  abstract     = {{In this report, a flame spray pyrolysis setup has been examined with various in situ extraction methods of particle samples along the flame axis. First, two precursor formulations leading to the formation of iron oxide nanoparticles were used in a standardized SpraySyn burner system, and the final particle outcome was characterized by a broad range of established powder characterization techniques (TEM/HRTEM, SAXS, XRD, BET). The characterization of the powder products evidenced that mostly homogeneous gas-to-particle conversion takes place when applying an acidic precursor solution, whereas the absence of the acid leads to a dominant droplet-to-particle pathway. Our study indicates that a droplet-to-particle-pathway could be present even when processing the acidic formulation. However, even if a secondary pathway might take place in this case as well, it is not dominant and nearly negligible. Subsequently, the in situ particle structure evolution was investigated for the dominant gas-to-particle pathway, and particles were extracted along the flame axis for online SMPS and offline TEM/HRTEM analysis. Due to the highly reactive conditions within the flame (high temperatures, turbulent flow field, high particle number concentrations), the extraction of representative samples from spray flames is challenging. In order to handle the reactive conditions, two extraction techniques were tailored in this report. To extract an aerosol sample within the flame for SMPS measurement, a Hole in a Tube probe was adjusted. Thus, the mobility particle diameter as well as the corresponding distribution widths were obtained at different heights above the burner along the flame axis. For TEM/HRTEM image analysis, particle samples were collected thermophoretically by means of a tailored shutter system. Since all sampling grids were protected until reaching the flame axis and due to the low sampling time, momentary captures of local particle structures could be extracted precisely. The particle morphologies have clearly shown an evolution from spherical and paired particles in the flame center to fractal and compact agglomerates at later synthesis stages.}},
  author       = {{Tischendorf, R. and Simmler, M. and Weinberger, Christian and Bieber, M. and Reddemann, M. and Fröde, F. and Lindner, J. and Pitsch, H. and Kneer, R. and Tiemann, Michael and Nirschl, H. and Schmid, H.-J.}},
  issn         = {{0021-8502}},
  journal      = {{Journal of Aerosol Science}},
  title        = {{{Examination of the evolution of iron oxide nanoparticles in flame spray pyrolysis by tailored in situ particle sampling techniques}}},
  doi          = {{10.1016/j.jaerosci.2020.105722}},
  year         = {{2021}},
}

@article{22635,
  abstract     = {{Photodynamic therapy (PDT) using TiO2 nanoparticles has become an important alternative treatment for different types of cancer due to their high photocatalytic activity and high absorption of UV-A light. To potentiate this treatment, we have coated commercial glass plates with TiO2 nanoparticles prepared by the sol–gel method (TiO2-m), which exhibit a remarkable selectivity for the irreversible trapping of cancer cells. The physicochemical properties of the deposited TiO2-m nanoparticle coatings have been characterized by a number of complementary surface-analytical techniques and their interaction with leukemia and healthy blood cells were investigated. Scanning electron and atomic force microscopy verify the formation of a compact layer of TiO2-m nanoparticles. The particles are predominantly in the anatase phase and have hydroxyl-terminated surfaces as revealed by Raman, X-ray photoelectron, and infrared spectroscopy, as well as X-ray diffraction. We find that lymphoblastic leukemia cells adhere to the TiO2-m coating and undergo amoeboid-like migration, whereas lymphocytic cells show distinctly weaker interactions with the coating. This evidences the potential of this nanomaterial coating to selectively trap cancer cells and renders it a promising candidate for the development of future prototypes of PDT devices for the treatment of leukemia and other types of cancers with non-adherent cells.}},
  author       = {{Garcia Diosa, Jaime Andres and Gonzalez Orive, Alejandro and Weinberger, Christian and Schwiderek, Sabrina and Knust, Steffen and Tiemann, Michael and Grundmeier, Guido and Keller, Adrian and Camargo Amado, Ruben Jesus}},
  issn         = {{1552-4973}},
  journal      = {{Journal of Biomedical Materials Research Part B: Applied Biomaterials}},
  pages        = {{2142–2153}},
  title        = {{{TiO2 nanoparticle coatings on glass surfaces for the selective trapping of leukemia cells from peripheral blood}}},
  doi          = {{10.1002/jbm.b.34862}},
  volume       = {{109}},
  year         = {{2021}},
}

@article{25892,
  abstract     = {{The tetratopic linker 1,1,2,2-tetrakis(4-phosphonophenyl)ethylene (H8TPPE) was used to synthesize the three new porous metal–organic frameworks of composition [M2(H2O)2(H2TPPE)]·xH2O (M = Al3+, Ga3+, Fe3+), denoted as M-CAU-53 under hydrothermal reaction conditions, using the corresponding metal nitrates as starting materials. The crystal structures of the compounds were determined ab initio from powder X-ray diffraction data, revealing small structural differences. Proton conductivity measurements were carried out, indicating different conductivity mechanisms. The differences in proton conductivity could be linked to the individual structures. In addition, a thorough characterization via thermogravimetry, elemental analysis, IR-spectroscopy as well as N2- and H2O-sorption is given.}},
  author       = {{Steinke, Felix and Javed, Ali and Wöhlbrandt, Stephan and Tiemann, Michael and Stock, Norbert}},
  issn         = {{1477-9226}},
  journal      = {{Dalton Transactions}},
  pages        = {{13572--13579}},
  title        = {{{New isoreticular phosphonate MOFs based on a tetratopic linker}}},
  doi          = {{10.1039/d1dt02610k}},
  year         = {{2021}},
}

@article{39653,
  abstract     = {{<jats:title>Abstract</jats:title><jats:p>A detailed investigation of the energy levels of perylene-3,4,9,10-tetracarboxylic tetraethylester as a representative compound for the whole family of perylene esters was performed. It was revealed via electrochemical measurements that one oxidation and two reductions take place. The bandgaps determined via the electrochemical approach are in good agreement with the optical bandgap obtained from the absorption spectra via a Tauc plot. In addition, absorption spectra in dependence of the electrochemical potential were the basis for extensive quantum-chemical calculations of the neutral, monoanionic, and dianionic molecules. For this purpose, calculations based on density functional theory were compared with post-Hartree–Fock methods and the CAM-B3LYP functional proved to be the most reliable choice for the calculation of absorption spectra. Furthermore, spectral features found experimentally could be reproduced with vibronic calculations and allowed to understand their origins. In particular, the two lowest energy absorption bands of the anion are not caused by absorption of two distinct electronic states, which might have been expected from vertical excitation calculations, but both states exhibit a strong vibronic progression resulting in contributions to both bands.</jats:p>}},
  author       = {{Wiebeler, Christian and Vollbrecht, Joachim and Neuba, Adam and Kitzerow, Heinz-Siegfried and Schumacher, Stefan}},
  issn         = {{2045-2322}},
  journal      = {{Scientific Reports}},
  keywords     = {{Multidisciplinary}},
  number       = {{1}},
  publisher    = {{Springer Science and Business Media LLC}},
  title        = {{{Unraveling the electrochemical and spectroscopic properties of neutral and negatively charged perylene tetraethylesters}}},
  doi          = {{10.1038/s41598-021-95551-0}},
  volume       = {{11}},
  year         = {{2021}},
}

@article{45001,
  author       = {{Roos, E. and Brehm, Martin}},
  journal      = {{Phys. Chem. Chem. Phys.}},
  pages        = {{1242--1253}},
  title        = {{{A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures}}},
  doi          = {{10.1039/D0CP04537C}},
  volume       = {{23}},
  year         = {{2021}},
}

@article{45004,
  author       = {{Brehm, Martin and Thomas, M.}},
  journal      = {{Molecules}},
  pages        = {{1875}},
  title        = {{{Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations}}},
  doi          = {{10.3390/molecules26071875}},
  volume       = {{26 (7)}},
  year         = {{2021}},
}

@article{45005,
  author       = {{Roy, S. and Brehm, Martin and Sharma, S. and Wu, F. and Maltsev, D. and Halstenberg, P. and Gallington, L. and Mahurin, S. and Dai, S. and Ivanov, A. and Margulis, C. and Bryantsev, V.}},
  journal      = {{J. Phys. Chem. B}},
  pages        = {{5971--5982}},
  title        = {{{Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics}}},
  doi          = {{10.1021/acs.jpcb.1c03786}},
  volume       = {{125 (22)}},
  year         = {{2021}},
}

@article{45006,
  author       = {{Triolo, A. and Pietro, M. E. Di and Mele, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Martinelli, A. and Chater, P. and Russina, O.}},
  journal      = {{J. Chem. Phys.}},
  pages        = {{244501}},
  title        = {{{Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent}}},
  doi          = {{10.1063/5.0054048}},
  volume       = {{154}},
  year         = {{2021}},
}

@article{45003,
  author       = {{Codescu, M.-A. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}},
  journal      = {{J. Phys. Chem. A}},
  pages        = {{1845--1859}},
  title        = {{{Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate}}},
  doi          = {{10.1021/acs.jpca.0c10191}},
  volume       = {{125 (9)}},
  year         = {{2021}},
}

@article{45000,
  author       = {{Mukherjee, M. and Tripathi, D. and Brehm, Martin and Riplinger, C. and Dutta, A. K.}},
  journal      = {{J. Chem. Theory Comput.}},
  pages        = {{105--116}},
  title        = {{{Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study}}},
  doi          = {{10.1021/acs.jctc.0c00655}},
  volume       = {{17 (1)}},
  year         = {{2021}},
}

@article{45002,
  author       = {{Triolo, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Russina, O.}},
  journal      = {{J. Mol. Liq.}},
  pages        = {{115750}},
  title        = {{{Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization}}},
  doi          = {{10.1016/j.molliq.2021.115750}},
  volume       = {{331}},
  year         = {{2021}},
}

@article{24566,
  author       = {{Engelkemeier, Katja and Sun, Aijia and Voswinkel, Dietrich and Grydin, Olexandr and Schaper, Mirko and Bremser, Wolfgang}},
  issn         = {{2196-0216}},
  journal      = {{ChemElectroChem}},
  pages        = {{2155--2168}},
  publisher    = {{Wiley}},
  title        = {{{Zinc Anodizing: Structural Diversity of Anodic Zinc Oxide Controlled by the Type of Electrolyte}}},
  doi          = {{10.1002/celc.202100216}},
  year         = {{2021}},
}

@inproceedings{33545,
  author       = {{Elsner, Julia and Tenberge, Claudia and Fechner, Sabine}},
  booktitle    = {{Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?}},
  editor       = {{Habig, Sebastian}},
  pages        = {{609--612}},
  title        = {{{Unterstützung des Modellierungsprozesses durch Analogiebildung im Sachunterricht}}},
  volume       = {{41}},
  year         = {{2021}},
}

@inbook{29936,
  author       = {{Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}},
  booktitle    = {{Applied Reconfigurable Computing. Architectures, Tools, and Applications}},
  isbn         = {{9783030790240}},
  issn         = {{0302-9743}},
  publisher    = {{Springer International Publishing}},
  title        = {{{Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}}},
  doi          = {{10.1007/978-3-030-79025-7_21}},
  year         = {{2021}},
}

@article{41007,
  abstract     = {{Two closely related FeII complexes with 2,6-bis(1-ethyl-1H-1,2,3-triazol-4yl)pyridine and 2,6-bis(1,2,3-triazol-5-ylidene)pyridine ligands are presented to gain new insights into the photophysics of bis(tridentate) iron(II) complexes. The [Fe(N^N^N)2]2+ pseudoisomer sensitizes singlet oxygen through a MC state with nanosecond lifetime after MLCT excitation, while the bis(tridentate) [Fe(C^N^C)2]2+ pseudoisomer possesses a similar 3MLCT lifetime as the tris(bidentate) [Fe(C^C)2(N^N)]2+ complexes with four mesoionic carbenes.}},
  author       = {{Dierks, Philipp and Kruse, Ayla and Bokareva, Olga S. and Al-Marri, Mohammed J. and Kalmbach, Jens and Baltrun, Marc and Neuba, Adam and Schoch, Roland and Hohloch, Stephan and Heinze, Katja and Seitz, Michael and Kühn, Oliver and Lochbrunner, Stefan and Bauer, Matthias}},
  issn         = {{1359-7345}},
  journal      = {{Chemical Communications}},
  keywords     = {{Materials Chemistry, Metals and Alloys, Surfaces, Coatings and Films, General Chemistry, Ceramics and Composite, Metallkomplexe, Optical and Magnetic Materials, Catalysis}},
  number       = {{54}},
  pages        = {{6640--6643}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(ii) complexes}}},
  doi          = {{10.1039/d1cc01716k}},
  volume       = {{57}},
  year         = {{2021}},
}

@article{59620,
  author       = {{Rust, Tarik and Jung, Dimitri and Hoppe, Axel and Schoppa, Timo and Langer, Klaus and Kuckling, Dirk}},
  issn         = {{2637-6105}},
  journal      = {{ACS Applied Polymer Materials}},
  keywords     = {{backbone-degradable, light-responsive, redox-responsive, drug delivery, nanoparticles}},
  number       = {{8}},
  pages        = {{3831--3842}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery}}},
  doi          = {{10.1021/acsapm.1c00411}},
  volume       = {{3}},
  year         = {{2021}},
}

@article{22859,
  author       = {{Grothe, Richard and Striewe, Jan Andre and Meinderink, Dennis and Tröster, Thomas and Grundmeier, Guido}},
  journal      = {{The Journal of Adhesion}},
  publisher    = {{Taylor & Francis }},
  title        = {{{Enhanced corrosion resistance of adhesive/galvanised steel interfaces by nanocrystalline ZnO thin film deposition and molecular adhesion promoting films}}},
  doi          = {{10.1080/00218464.2021.1957676}},
  year         = {{2021}},
}

@article{37947,
  author       = {{Paradies, Jan and Andexer, Jennifer and Beifuss, Uwe and Beuerle, Florian and Brasholz, Malte and Breinbauer, Rolf and Ernst, Martin and Ganardi, Ruth and Gulder, Tobias A. M. and Hüttel, Wolfgang and Kath‐Schorr, Stephanie and Körber, Karsten and Kordes, Markus and Lehmann, Matthias and Lindel, Thomas and Luy, Burkhard and Mück‐Lichtenfeld, Christian and Muhle‐Goll, Claudia and Niemeyer, Jochen and Pfau, Roland and Pietruszka, Jörg and Röckl, Johannes L. and Schaschke, Norbert and Senge, Mathias O. and Straub, Bernd F. and Waldvogel, Siegfried R. and Werner, Thomas and Werz, Daniel B. and Winter, Christian}},
  issn         = {{1439-9598}},
  journal      = {{Nachrichten aus der Chemie}},
  keywords     = {{General Chemical Engineering, General Chemistry}},
  number       = {{3}},
  pages        = {{38--68}},
  publisher    = {{Wiley}},
  title        = {{{Organische Chemie}}},
  doi          = {{10.1002/nadc.20214105947}},
  volume       = {{69}},
  year         = {{2021}},
}

@article{37950,
  author       = {{Hu, Yuya and Wei, Zhihong and Frey, Anna and Kubis, Christoph and Ren, Chang‐Yue and Spannenberg, Anke and Jiao, Haijun and Werner, Thomas}},
  issn         = {{1864-5631}},
  journal      = {{ChemSusChem}},
  keywords     = {{T1}},
  number       = {{1}},
  pages        = {{363--372}},
  publisher    = {{Wiley}},
  title        = {{{Catalytic, Kinetic, and Mechanistic Insights into the Fixation of CO<sub>2</sub> with Epoxides Catalyzed by Phenol‐Functionalized Phosphonium Salts}}},
  doi          = {{10.1002/cssc.202002267}},
  volume       = {{14}},
  year         = {{2021}},
}

@article{37946,
  abstract     = {{<jats:title>Abstract</jats:title><jats:p>The facile synthesis of highly functionalized building blocks with potential biological activity is of great interest to medicinal chemistry. The benzoxepinone core structures commonly exhibit biological activity. Thus, a short and efficient synthetic route towards benzoxepine containing scaffold, which enables late stage modification was developed. Namely, base-free catalytic Wittig reactions enabled the synthesis of bromobenzoxepinones from readily available starting materials. Subsequent, Suzuki–Miyaura and Stille reactions proved to be suitable methods to access a variety of benzoxepinone diaryl derivatives by late stage modification in only three steps. This three-step reaction sequence is suitable for high throughput applications and gives facile access to highly complex molecular structures, which are suitable for further functionalization. The antiproliferative properties of selected arylbenzoxepinones­ were tested in vitro on monolayer tumor cell line A549. Notably, in this initial screening, these compounds were found to be active in the micromolar range.</jats:p>}},
  author       = {{Werner, Thomas and Grandane, Aiga and Pudnika, Linda and Domraceva, Ilona and Zalubovskis, Raivis}},
  issn         = {{0039-7881}},
  journal      = {{Synthesis}},
  keywords     = {{T2, T4, CSSD}},
  number       = {{19}},
  pages        = {{3545--3554}},
  publisher    = {{Georg Thieme Verlag KG}},
  title        = {{{Base-Free Catalytic Wittig-/Cross-Coupling Reaction Sequence as Short Synthetic Strategy for the Preparation of Highly Functionalized Arylbenzoxepinones}}},
  doi          = {{10.1055/a-1509-6078}},
  volume       = {{53}},
  year         = {{2021}},
}