@article{37944, abstract = {{

A Mn–PNP complex proved to be a suitable catalyst for the transfer hydrogenation of amides, carbamates, urea derivatives and even polyurethanes.

}}, author = {{Liu, Xin and Werner, Thomas}}, issn = {{2041-6520}}, journal = {{Chemical Science}}, keywords = {{T1, T3, CSSD}}, number = {{31}}, pages = {{10590--10597}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Indirect reduction of CO2 and recycling of polymers by manganese-catalyzed transfer hydrogenation of amides, carbamates, urea derivatives, and polyurethanes}}}, doi = {{10.1039/d1sc02663a}}, volume = {{12}}, year = {{2021}}, } @article{37945, abstract = {{

PMHS proved to be a suitable terminal reductant for P(iii)/P(v) redox cycling with a methyl-substituted phosphetane as catalyst and BuOAc as solvent. The formation of water by silanol condensation was identified as main pathway of siloxane formation.

}}, author = {{Tönjes, Jan and Longwitz, Lars and Werner, Thomas}}, issn = {{1463-9262}}, journal = {{Green Chemistry}}, keywords = {{T2, CSSD}}, number = {{13}}, pages = {{4852--4857}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Poly(methylhydrosiloxane) as a reductant in the catalytic base-free Wittig reaction}}}, doi = {{10.1039/d1gc00953b}}, volume = {{23}}, year = {{2021}}, } @article{62098, author = {{Stefanow, Vivian and Grandane, Aiga and Eh, Marcus and Panten, Johannes and Spannenberg, Anke and Werner, Thomas}}, issn = {{1083-6160}}, journal = {{Organic Process Research & Development}}, keywords = {{T4, CSSD}}, number = {{1}}, pages = {{89--97}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant}}}, doi = {{10.1021/acs.oprd.0c00423}}, volume = {{25}}, year = {{2021}}, } @article{62099, author = {{Stefanow, Vivian and Grandane, Aiga and Eh, Marcus and Panten, Johannes and Spannenberg, Anke and Werner, Thomas}}, issn = {{1083-6160}}, journal = {{Organic Process Research & Development}}, keywords = {{T4, CSSD}}, number = {{1}}, pages = {{89--97}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Stereoselective Synthesis of acis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant}}}, doi = {{10.1021/acs.oprd.0c00423}}, volume = {{25}}, year = {{2021}}, } @article{37943, author = {{Wirth, Marisa A. and Longwitz, Lars and Kanwischer, Marion and Gros, Peter and Leinweber, Peter and Werner, Thomas}}, issn = {{0147-6513}}, journal = {{Ecotoxicology and Environmental Safety}}, keywords = {{T4, CSSD}}, publisher = {{Elsevier BV}}, title = {{{AMPA-15N – Synthesis and application as standard compound in traceable degradation studies of glyphosate}}}, doi = {{10.1016/j.ecoenv.2021.112768}}, volume = {{225}}, year = {{2021}}, } @article{37948, author = {{Liu, Xin and Werner, Thomas}}, issn = {{1615-4150}}, journal = {{Advanced Synthesis and Catalysis}}, keywords = {{T1, T3, CSSD}}, number = {{4}}, pages = {{1096--1104}}, publisher = {{Wiley}}, title = {{{Selective Construction of C−C and C=C Bonds by Manganese Catalyzed Coupling of Alcohols with Phosphorus Ylides}}}, doi = {{10.1002/adsc.202001209}}, volume = {{363}}, year = {{2021}}, } @article{62803, abstract = {{The aim to produce highly active, selective, and long-lived electrocatalysts by design drives major research efforts toward gaining fundamental understanding of the relationship between material properties and their catalytic performance. Surface characterization tools enable to assess atomic scale information on the complexity of electrocatalyst materials. Advancing electrochemical methodologies to adequately characterize such systems was less of a research focus point. In this Review, we shed light on the ability to gain fundamental insights into electrocatalysis from a complementary perspective and establish corresponding design strategies. These may rely on adopting the perceptions and models of other subareas of electrochemistry, such as corrosion, battery research, or electrodeposition. Concepts on how to account for and improve mass transport, manage gas bubble release, or exploit magnetic fields are highlighted in this respect. Particular attention is paid to deriving design strategies for nanoelectrocatalysts, which is often impeded, as structural and physical material properties are buried in electrochemical data of whole electrodes or even devices. Thus, a second major approach focuses on overcoming this difference in the considered level of complexity by methods of single-entity electrochemistry. The gained understanding of intrinsic catalyst performance may allow to rationally advance design concepts with increased complexity, such as three-dimensional electrode architectures. Many materials undergo structural changes upon formation of the working catalyst. Accordingly, developing “precatalysts” with low hindrance of the electrochemical transformation to the active catalyst is suggested as a final design strategy.}}, author = {{Linnemann, Julia and Kanokkanchana, Kannasoot and Tschulik, Kristina}}, issn = {{2155-5435}}, journal = {{ACS Catalysis}}, keywords = {{electrocatalysis}}, number = {{9}}, pages = {{5318--5346}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Design Strategies for Electrocatalysts from an Electrochemist’s Perspective}}}, doi = {{10.1021/acscatal.0c04118}}, volume = {{11}}, year = {{2021}}, } @article{62806, abstract = {{The electrical double‐layer plays a key role in important interfacial electrochemical processes from catalysis to energy storage and corrosion. Therefore, understanding its structure is crucial for the progress of sustainable technologies. We extract new physico‐chemical information on the capacitance and structure of the electrical double‐layer of platinum and gold nanoparticles at the molecular level, employing single nanoparticle electrochemistry. The charge storage ability of the solid/liquid interface is larger by one order‐of‐magnitude than predicted by the traditional mean‐field models of the double‐layer such as the Gouy–Chapman–Stern model. Performing molecular dynamics simulations, we investigate the possible relationship between the measured high capacitance and adsorption strength of the water adlayer formed at the metal surface. These insights may launch the active tuning of solid–solvent and solvent–solvent interactions as an innovative design strategy to transform energy technologies towards superior performance and sustainability.}}, author = {{Azimzadeh Sani, Mahnaz and Pavlopoulos, Nicholas G. and Pezzotti, Simone and Serva, Alessandra and Cignoni, Paolo and Linnemann, Julia and Salanne, Mathieu and Gaigeot, Marie‐Pierre and Tschulik, Kristina}}, issn = {{1433-7851}}, journal = {{Angewandte Chemie International Edition}}, keywords = {{single-entity electrochemistry, electrical double layer, supercapacitor, nanoparticles}}, number = {{5}}, publisher = {{Wiley}}, title = {{{Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer}}}, doi = {{10.1002/anie.202112679}}, volume = {{61}}, year = {{2021}}, } @article{62805, abstract = {{Single-entity electrochemistry allows for assessing electrocatalytic activities of individual material entities such as nanoparticles (NPs). Thus, it becomes possible to consider intrinsic electrochemical properties of nanocatalysts when researching how activity relates to physical and structural material properties. Conversely, conventional electrochemical techniques provide a normalized sum current referring to a huge ensemble of NPs constituting, along with additives (e.g., binders), a complete catalyst-coated electrode. Accordingly, recording electrocatalytic responses of single NPs avoids interferences of ensemble effects and reduces the complexity of electrocatalytic processes, thus enabling detailed description and modelling. Herein, we present insights into the oxygen evolution catalysis at individual cubic Co3O4 NPs impacting microelectrodes of different support materials. Simulating diffusion at supported nanocubes, measured step current signals can be analyzed, providing edge lengths, corresponding size distributions, and interference-free turnover frequencies. The provided nano-impact investigation of (electro-)catalyst-support effects contradicts assumptions on a low number of highly active sites.}}, author = {{Liu, Zhibin and Corva, Manuel and Amin, Hatem M. A. and Blanc, Niclas and Linnemann, Julia and Tschulik, Kristina}}, issn = {{1422-0067}}, journal = {{International Journal of Molecular Sciences}}, keywords = {{electrocatalysis, oxygen evolution reaction, cobalt spinel, single-entity electrochemistry}}, number = {{23}}, publisher = {{MDPI AG}}, title = {{{Single Co3O4 Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects}}}, doi = {{10.3390/ijms222313137}}, volume = {{22}}, year = {{2021}}, } @inbook{23733, author = {{Pollmeier, Pascal and Fechner, Sabine}}, booktitle = {{Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken}}, editor = {{Kubsch, Marcus and Sorge, Stefan and Arnold, Julia and Graulich, Nicole}}, isbn = {{9783830943495}}, pages = {{150--154}}, publisher = {{Waxmann}}, title = {{{Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht}}}, doi = {{10.31244/9783830993490}}, year = {{2021}}, } @inbook{27071, author = {{Pollmeier, Pascal and Fechner, Sabine}}, booktitle = {{Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken}}, editor = {{Caruso, Carina and Harteis, Christian and Gröschner, Alexander}}, issn = {{2524-8677}}, publisher = {{Springer Fachmedien}}, title = {{{Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten}}}, doi = {{10.1007/978-3-658-32568-8_16}}, year = {{2021}}, } @inbook{24935, author = {{Bauer, Anna and Sacher, Marc and Habig, Sebastian and Fechner, Sabine}}, booktitle = {{Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre}}, editor = {{Neiske, Iris and Osthushenrich, Judith and Schaper, Niclas and Trier, Ulrike and Vöing, Nerea}}, pages = {{155--168}}, publisher = {{ transcript Verlag}}, title = {{{Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften}}}, doi = {{DOI: 10.14361/9783839456903-011}}, volume = {{3}}, year = {{2021}}, } @article{62851, abstract = {{To reduce high-level radiotoxic waste generated by nuclear power plants, highly selective separation agents for minor actinides are mandatory. The mixed N,O-donor ligand N,N,N′,N′-tetrakis[(6-carboxypyridin-2-yl)methyl]ethylenediamine (H4TPAEN; 1) has shown good performance as a masking agent in Am3+/Eu3+ separation studies. Adjustments on the pyridyl backbone to raise the hydrophilicity led to a decrease in selectivity and a decrease in M3+–Nam interactions. An enhanced basicity of the pyridyl N-donors was given as a cause. In this work, we examine whether a decrease in O-donor basicity can promote the M3+–Nam interactions. Therefore, we replace the deprotonated “charged” carboxylic acid groups of TPAEN4– by neutral amide groups and introduce N,N,N′,N’-tetrakis[(6-N″,N′′-diethylcarbamoylpyridin-2-yl)methyl]ethylenediamine (TPAMEN; 2) as a new ligand. TPAMEN was crystallized with Eu(OTf)3 and Eu(NO3)3·6H2O to form positively charged 1:1 [Eu(TPAMEN)]3+ complexes in the solid state. Alterations in the M–O/N bond distances are compared to [Eu(TPAEN)]− and investigated by DFT calculations to expose the differences in charge/energy density distributions at europium(III) and the donor functionalities of the TPAEN4– and TPAMEN. On the basis of estimations of the bond orders, atomic charges spin populations, and density of states in the Eu and potential Am and Cm complexes, the specific contributions of the donor–metal interaction are analyzed. The prediction of complex formation energy differences for the [M(TPAEN)]− and [M(TPAMEN)]3+ (M3+ = Eu3+, Am3+) complexes provide an outlook on the potential performance of TPAMEN in Am3+/Eu3+ separation.}}, author = {{Schnaars, Kathleen and Kaneko, Masashi and Fujisawa, Kiyoshi}}, issn = {{0020-1669}}, journal = {{Inorganic Chemistry}}, number = {{4}}, pages = {{2477--2491}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu3+ Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]3+ Chelate Complex}}}, doi = {{10.1021/acs.inorgchem.0c03405}}, volume = {{60}}, year = {{2021}}, } @inproceedings{62965, author = {{Pollmeier, Pascal}}, keywords = {{Epistemologie, Mentale Modelle, Daten, Auswertung, Experiment}}, location = {{digital}}, title = {{{Epistemological enhancement through confrontation with anomalous data}}}, year = {{2021}}, } @inproceedings{62960, author = {{Pollmeier, Pascal}}, keywords = {{Epistemologie, Daten, anomale Daten}}, location = {{digital}}, title = {{{Epistemological enhancement t hrough confrontation with anomalous data}}}, year = {{2021}}, } @inproceedings{23758, author = {{Peeters, Hendrik and Habig, Sebastian and Fechner, Sabine}}, booktitle = {{Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?}}, editor = {{Habig, Sebastian}}, keywords = {{digitale Medien}}, pages = {{613--616}}, title = {{{Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung}}}, volume = {{41}}, year = {{2021}}, } @article{64895, abstract = {{AbstractElektrochemische Synthese – Naturstoffe und deren Synthese – photokatalytische Redoxchemie – Farbstoffe – Nanostrukturen – Wirkstoffe – asymmetrische Katalyse und mehr.}}, 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}}, number = {{3}}, pages = {{38--68}}, publisher = {{Wiley}}, title = {{{Organische Chemie}}}, doi = {{10.1002/nadc.20214105947}}, volume = {{69}}, year = {{2021}}, } @article{25301, author = {{Scherer, Beate and Kottenstedde, Ingo Leonard and Bremser, Wolfgang and Matysik, Frank-Michael}}, issn = {{0142-9418}}, journal = {{Polymer Testing}}, title = {{{Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations}}}, doi = {{10.1016/j.polymertesting.2020.106786}}, year = {{2020}}, } @article{19679, abstract = {{In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polarizability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes.}}, author = {{Ojha, Deepak and Kühne, Thomas D.}}, issn = {{1420-3049}}, journal = {{Molecules}}, title = {{{“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}}}, doi = {{10.3390/molecules25173939}}, volume = {{25}}, year = {{2020}}, } @article{19680, abstract = {{This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular dynamics (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP), where Ω is the configuration space of the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action. We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete atomic-orbitals based formalism without breaking the covariance of the physical observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate its self-averaging property and derive an optimal finite-volume approximation for it. We also describe a numerical innovation that made possible AIMD simulations with longer orbits and elaborate on the details of our simulations. Lastly, we present numerical results on the transport coefficients of crystal silicon at different temperatures.}}, author = {{Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}}, issn = {{0003-4916}}, journal = {{Annals of Physics}}, pages = {{168290}}, title = {{{Disordered crystals from first principles II: Transport coefficients}}}, doi = {{https://doi.org/10.1016/j.aop.2020.168290}}, volume = {{421}}, year = {{2020}}, }