@phdthesis{41008, author = {{Dierks, Philipp}}, title = {{{Synthesis and characterization of multichromophoric iron(II) complexes as novel photosensitizers}}}, doi = {{10.17619/UNIPB/1-1558}}, year = {{2022}}, } @phdthesis{41014, author = {{Huber-Gedert, Marina}}, title = {{{Base Metal Iron(II)-Cobalt(III) Dyads for Photocatalytic Hydrogen Evolution}}}, year = {{2022}}, } @article{36425, author = {{Dogan, Deniz and Ruthmann, Simon and Seewald, Oliver and Bremser, Wolfgang}}, issn = {{0300-9440}}, journal = {{Progress in Organic Coatings}}, keywords = {{Materials Chemistry, Organic Chemistry, Surfaces, Coatings and Films, General Chemical Engineering}}, 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{41810, abstract = {{Furfuryl amine-functionalized few-layered graphene was prepared via a mechanochemical process by a [4 + 2] cycloaddition under solvent-free conditions.}}, author = {{Torkaman, Najmeh Filvan and Kley, Marina and Bremser, Wolfgang and Wilhelm, René}}, issn = {{2046-2069}}, journal = {{RSC Advances}}, keywords = {{General Chemical Engineering, General Chemistry}}, number = {{27}}, pages = {{17249--17256}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Reversible functionalization and exfoliation of graphite by a Diels–Alder reaction with furfuryl amine}}}, doi = {{10.1039/d2ra02566c}}, volume = {{12}}, year = {{2022}}, } @article{41649, author = {{Büngeler, Anne and Kollmann, Fabian and Huber, Klaus and Strube, Oliver I.}}, issn = {{1525-7797}}, journal = {{Biomacromolecules}}, keywords = {{Materials Chemistry, Polymers and Plastics, Biomaterials, Bioengineering}}, number = {{3}}, pages = {{1020--1029}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Targeted Synthesis of the Type-A Particle Substructure from Enzymatically Produced Eumelanin}}}, doi = {{10.1021/acs.biomac.1c01390}}, volume = {{23}}, year = {{2022}}, } @article{35707, abstract = {{The proton conductivity of two coordination networks, [Mg(H2O)2(H3L)]·H2O and [Pb2(HL)]·H2O (H5L = (H2O3PCH2)2-NCH2-C6H4-SO3H), is investigated by AC impedance spectroscopy. Both materials contain the same phosphonato-sulfonate linker molecule, but have clearly different crystal structures, which has a strong effect on proton conductivity. In the Mg-based coordination network, dangling sulfonate groups are part of an extended hydrogen bonding network, facilitating a “proton hopping” with low activation energy; the material shows a moderate proton conductivity. In the Pb-based metal-organic framework, in contrast, no extended hydrogen bonding occurs, as the sulfonate groups coordinate to Pb2+, without forming hydrogen bonds; the proton conductivity is much lower in this material.}}, author = {{Javed, Ali and Steinke, Felix and Wöhlbrandt, Stephan and Bunzen, Hana and Stock, Norbert and Tiemann, Michael}}, issn = {{2190-4286}}, journal = {{Beilstein Journal of Nanotechnology}}, keywords = {{Electrical and Electronic Engineering, General Physics and Astronomy, General Materials Science}}, pages = {{437--443}}, publisher = {{Beilstein Institut}}, title = {{{The role of sulfonate groups and hydrogen bonding in the proton conductivity of two coordination networks}}}, doi = {{10.3762/bjnano.13.36}}, volume = {{13}}, year = {{2022}}, } @article{33691, abstract = {{Near ambient pressure XPS in nitrogen atmosphere was utilized to investigate gas-solid interactions within porous SiO2 films ranging from 30 to 75 nm thickness. The films were differentiated in terms of porosity and roughness. The XPS N1s core levels of the N2 gas in presence of the SiO2 samples showed variations in width, binding energy and line shape. The width correlated with the surface charge induced in the dielectric films upon X-ray irradiation. The observed different binding energies observed for the N1s peak can only partly be associated with intrinsic work function differences between the samples, opening the possibility that the effect of physisorption at room temperature could be detected by a shift in the measured binding energy. However, the signals also show an increasing asymmetry with rising surface charge. This might be associated with the formation of vertical electrical gradients within the dielectric porous thin films, which complicates the assignment of binding energy positions to specific surface-related effects. With the support of Monte Carlo and first principles density functional theory calculations, the observed shifts were discussed in terms of the possible formation of transitory dipoles upon N2 physisorption within the porous SiO2 films.}}, author = {{de los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla, Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne, Thomas and Grundmeier, Guido}}, issn = {{0169-4332}}, journal = {{Applied Surface Science}}, keywords = {{Surfaces, Coatings and Films, Condensed Matter Physics, Surfaces and Interfaces, General Physics and Astronomy, General Chemistry}}, publisher = {{Elsevier BV}}, title = {{{Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS}}}, doi = {{10.1016/j.apsusc.2022.154525}}, volume = {{604}}, year = {{2022}}, } @article{33685, abstract = {{In the spatial confinement of cylindrical mesopores with diameters of a few nanometers, water molecules experience restrictions in hydrogen bonding. This leads to a different behavior regarding the molecular orientational freedom (‘structure of water') compared to the bulk liquid state. In addition to the pore size, the behavior is also strongly affected by the strength of the pore wall-to-water interactions, that is, the pore wall polarity. In this work, this is studied both experimentally and theoretically. The surface polarity of mesoporous silica (SiO2) is modified by functionalization with trimethylsilyl moieties, resulting in a change from a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy to investigate pore wall-to-water interactions leading to different structures of water in the mesopore. Furthermore, the water's structure is studied theoretically to gain deeper insight into the interfacial interactions. For this purpose, the structure of water is analyzed by pairing densities, coordination, and angular distributions with a novel adaptation of surface-specific sum-frequency generation calculation for pore environments.}}, author = {{Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan, Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael}}, issn = {{2196-7350}}, journal = {{Advanced Materials Interfaces}}, keywords = {{Mechanical Engineering, Mechanics of Materials}}, number = {{20}}, publisher = {{Wiley}}, title = {{{The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity}}}, doi = {{10.1002/admi.202200245}}, volume = {{9}}, year = {{2022}}, } @article{29376, abstract = {{The electrochemical properties of carbonaceous materials produced by hydrothermal carbonization, referred to as hydrochar, can be substantially improved by post-carbonization via pyrolysis. Although these materials have been widely studied for a variety of applications, the mechanisms underlying the pyrolysis are yet poorly understood. This study provides a comprehensive temperature-resolved characterization of the chemical composition, morphology and crystallinity of sucrose-derived hydrochar during pyrolysis. Thermogravimetric analysis, differential scanning calorimetry, and elemental analysis have shown that the dry hydrochar loses about 41% of its dry mass due to the exothermic disintegration of oxygen-containing groups until the carbonization is completed at about 850 °C with a total carbon yield of 93%. The carbonization and aromatization of the initially furanic and keto-aliphatic structure were analyzed by 13C solid-state nuclear magnetic resonance spectroscopy, X-ray photoelectron spectroscopy, and Fourier transform infrared spectroscopy. The transition from an amorphous to a nanocrystalline graphitic structure was analyzed using X-ray diffraction and Raman spectroscopy. The pore formation mechanism was examined by helium ion microscopy, transmission electron microscopy, and nitrogen adsorption measurements. The results indicate the formation of oxygen-rich nanoclusters up to 700 °C, which decompose up to 750 °C leaving behind equally sized pores, resulting in a surface area of up to 480 m2/g.}}, author = {{Wortmann, Martin and Keil, Waldemar and Brockhagen, Bennet and Biedinger, Jan and Westphal, Michael and Weinberger, Christian and Diestelhorst, Elise and Hachmann, Wiebke and Zhao, Yanjing and Tiemann, Michael and Reiss, Günter and Hüsgen, Bruno and Schmidt, Claudia and Sattler, Klaus and Frese, Natalie}}, issn = {{0165-2370}}, journal = {{Journal of Analytical and Applied Pyrolysis}}, keywords = {{Analytical Chemistry, Fuel Technology}}, publisher = {{Elsevier BV}}, title = {{{Pyrolysis of sucrose-derived hydrochar}}}, doi = {{10.1016/j.jaap.2021.105404}}, volume = {{161}}, year = {{2022}}, } @article{28254, abstract = {{With the rapid advances of functional dielectric metasurfaces and their integration on on-chip nanophotonic devices, the necessity of metasurfaces working in different environments, especially in biological applications, arose. However, the metasurfaces’ performance is tied to the unit cell’s efficiency and ultimately the surrounding environment it was designed for, thus reducing its applicability if exposed to altering refractive index media. Here, we report a method to increase a metasurface’s versatility by covering the high-index metasurface with a low index porous SiO2 film, protecting the metasurface from environmental changes while keeping the working efficiency unchanged. We show, that a covered metasurface retains its functionality even when exposed to fluidic environments.}}, author = {{Geromel, René and Weinberger, Christian and Brormann, Katja and Tiemann, Michael and Zentgraf, Thomas}}, issn = {{2159-3930}}, journal = {{Optical Materials Express}}, number = {{1}}, pages = {{13--21}}, publisher = {{Optica}}, title = {{{Porous SiO2 coated dielectric metasurface with consistent performance independent of environmental conditions}}}, doi = {{10.1364/ome.444264}}, volume = {{12}}, year = {{2022}}, } @article{33965, author = {{Bocchini, Adriana and Gerstmann, Uwe and Bartley, Tim and Steinrück, Hans-Georg and Henkel, Gerald and Schmidt, Wolf Gero}}, journal = {{Phys. Rev. Materials}}, pages = {{105401}}, publisher = {{American Physical Society}}, title = {{{Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory}}}, doi = {{10.1103/PhysRevMaterials.6.105401}}, volume = {{6}}, year = {{2022}}, } @article{40154, abstract = {{The development of bioresorbable materials for temporary implantation enables progress in medical technology. Iron (Fe)-based degradable materials are biocompatible and exhibit good mechanical properties, but their degradation rate is low. Aside from alloying with Manganese (Mn), the creation of phases with high electrochemical potential such as silver (Ag) phases to cause the anodic dissolution of FeMn is promising. However, to enable residue-free dissolution, the Ag needs to be modified. This concern is addressed, as FeMn modified with a degradable Ag-Calcium-Lanthanum (AgCaLa) alloy is investigated. The electrochemical properties and the degradation behavior are determined via a static immersion test. The local differences in electrochemical potential increase the degradation rate (low pH values), and the formation of gaps around the Ag phases (neutral pH values) demonstrates the benefit of the strategy. Nevertheless, the formation of corrosion-inhibiting layers avoids an increased degradation rate under a neutral pH value. The complete bioresorption of the material is possible since the phases of the degradable AgCaLa alloy dissolve after the FeMn matrix. Cell viability tests reveal biocompatibility, and the antibacterial activity of the degradation supernatant is observed. Thus, FeMn modified with degradable AgCaLa phases is promising as a bioresorbable material if corrosion-inhibiting layers can be diminished.}}, author = {{Krüger, Jan Tobias and Hoyer, Kay-Peter and Huang, Jingyuan and Filor, Viviane and Mateus-Vargas, Rafael Hernan and Oltmanns, Hilke and Meißner, Jessica and Grundmeier, Guido and Schaper, Mirko}}, issn = {{2079-4983}}, journal = {{Journal of Functional Biomaterials}}, keywords = {{Biomedical Engineering, Biomaterials}}, number = {{4}}, pages = {{185}}, publisher = {{MDPI AG}}, title = {{{FeMn with Phases of a Degradable Ag Alloy for Residue-Free and Adapted Bioresorbability}}}, doi = {{10.3390/jfb13040185}}, volume = {{13}}, year = {{2022}}, } @article{34652, author = {{Vieth, P. and Garthe, M.-A. and Voswinkel, Dietrich and Schaper, Mirko and Grundmeier, Guido}}, 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 = {{{Enhancement of the delamination resistance of adhesive film coated surface laser melted aluminum 7075-T6 alloy by aminophosphonic acid adsorption}}}, doi = {{10.1016/j.surfcoat.2022.128835}}, volume = {{447}}, year = {{2022}}, } @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}}, }