@article{44999, author = {{Weiß, M. and Brehm, Martin}}, journal = {{Molecules}}, pages = {{5861}}, title = {{{Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence}}}, doi = {{10.3390/molecules25245861}}, volume = {{25 (24)}}, year = {{2020}}, } @article{44996, author = {{Brehm, Martin and Thomas, M. and Gehrke, S. and Kirchner, B.}}, journal = {{J. Chem. Phys.}}, pages = {{164105}}, title = {{{TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation}}}, doi = {{10.1063/5.0005078}}, volume = {{152 (16)}}, year = {{2020}}, } @article{24100, abstract = {{Zinc oxide (ZnO) hollow spheres with defined morphology and micro-/nanostructure are prepared by a hydrothermal synthesis approach. The materials possess fine-leaved structures at their particle surface (nanowall hollow micro spheres). Morphology control is achieved by citric acid used as an additive in variable relative quantities during the synthesis. The structure formation is studied by various time-dependent ex situ methods, such as scanning electron microscopy, x-ray diffraction, and Raman spectroscopy. The fine-leaved surface structure is characterized by high-resolution transmission electron microscopy techniques (HRTEM, STEM), using a high-angle annular dark field detector, as well as by differential phase contrast analysis. In-depth structural characterization of the nanowalls by drop-by-drop ex situ FE-SEM analysis provides insight into possible structure formation mechanisms. Further investigation addresses the thermal stability of the particle morphology and the enhancement of the surface-to-volume ratio by heat treatment (examined by N2 physisorption).}}, author = {{Engelkemeier, Katja and Lindner, Jörg and Bürger, Julius and Vaupel, Kathrin and Hartmann, Marc and Tiemann, Michael and Hoyer, Kay-Peter and Schaper, Mirko}}, issn = {{0957-4484}}, journal = {{Nanotechnology}}, pages = {{095701}}, title = {{{Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties}}}, doi = {{10.1088/1361-6528/ab55bc}}, volume = {{31}}, year = {{2020}}, } @article{16277, abstract = {{CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.}}, author = {{Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and Golze, Dorothea and Wilhelm, Jan and Chulkov, Sergey and Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian and Weber, Valéry and Borstnik, Urban and Taillefumier, Mathieu and Jakobovits, Alice Shoshana and Lazzaro, Alfio and Pabst, Hans and Müller, Tiziano and Schade, Robert and Guidon, Manuel and Andermatt, Samuel and Holmberg, Nico and Schenter, Gregory K. and Hehn, Anna and Bussy, Augustin and Belleflamme, Fabian and Tabacchi, Gloria and Glöß, Andreas and Lass, Michael and Bethune, Iain and Mundy, Christopher J. and Plessl, Christian and Watkins, Matt and VandeVondele, Joost and Krack, Matthias and Hutter, Jürg}}, journal = {{The Journal of Chemical Physics}}, number = {{19}}, title = {{{CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}}}, doi = {{10.1063/5.0007045}}, volume = {{152}}, year = {{2020}}, } @inproceedings{16898, abstract = {{Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT calculations on complex large-scale systems, so-called linear scaling methods instead of conventional cubic scaling methods are required. In this work, we take up the idea of the submatrix method and apply it to the DFT computations in the software package CP2K. For that purpose, we transform the underlying numeric operations on distributed, large, sparse matrices into computations on local, much smaller and nearly dense matrices. This allows us to exploit the full floating-point performance of modern CPUs and to make use of dedicated accelerator hardware, where performance has been limited by memory bandwidth before. We demonstrate both functionality and performance of our implementation and show how it can be accelerated with GPUs and FPGAs.}}, author = {{Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}}, booktitle = {{Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}}, location = {{Atlanta, GA, US}}, pages = {{1127--1140}}, publisher = {{IEEE Computer Society}}, title = {{{A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}}}, doi = {{10.1109/SC41405.2020.00084}}, year = {{2020}}, } @unpublished{40994, abstract = {{Photoactive compounds are essential for photocatalytic and luminescent applications, such as photoredox catalysis or light emitting diodes. However, the substitution of noble metals, which are almost exclusively used, by base metals remains a major challenge on the way to a more sustainable world.1 Iron is a dream candidate for this ambitious aim.2 But compared to noble metal complexes that show long-lived metal-to-ligand charge-transfer (MLCT) states, realization of emissive and photoactive iron complexes is demanding, due to the fast deactivation of charge transfer states into non-emissive inactive states. No MLCT emission has been observed for monometallic iron complexes before. Consequently, dual emission could also not yet be realized with iron complexes, as it is a very rare property even of noble metal compounds. Here we report the FeIII complex [Fe(ImP)2][PF6] (HImP = 1,1’-(1,3-phenylene)bis(3-methyl-1-imidazol-2-ylidene)), showing Janus-type dual emission by combining LMCT (ligand-to-metal charge transfer) with MLCT luminescence. The respective excited states are characterized by a record lifetime of τMLCT = 4.2 ns, and a moderate τLMCT = 0.2 ns. Only two emissive FeIII compounds are known so far and they show LMCT luminescence only.3,4 The unique properties of the presented complex are caused by the specific ligand design combining four N-heterocyclic carbenes with two cyclometalating groups, using the σ-donor strength of six carbon atoms and the acceptor capabilities of the central phenyl rings. Spectroscopically, doublet manifolds could be identified in the deactivation process, while (TD)DFT analysis revealed the presence of quartets as well. With three key advancements of realizing the first iron complex showing dual luminescence, a MLCT luminescence and a world record MLCT lifetime, the results constitute a basis for future application of iron complexes as white light emitters and new photocatalytic reactions making use of the Janus-type properties of the developed complex.}}, author = {{Bauer, Matthias and Steube, Jakob and Päpcke, Ayla and Bokareva, Olga and Reuter, Thomas and Demeshko, Serhiy and Schoch, Roland and Hohloch, Stephan and Meyer, Franc and Heinze, Katja and Kühn, Oliver and Lochbrunner, Stefan}}, publisher = {{Research Square Platform LLC}}, title = {{{Janus-type dual emission of a Cyclometalated Iron(III) complex}}}, year = {{2020}}, } @article{12878, abstract = {{In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation.}}, author = {{Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}}, journal = {{Computation}}, number = {{2}}, publisher = {{MDPI}}, title = {{{Accurate Sampling with Noisy Forces from Approximate Computing}}}, doi = {{10.3390/computation8020039}}, volume = {{8}}, year = {{2020}}, } @article{62101, abstract = {{AbstractThe carbon–carbon double bond of unsaturated carbonyl compounds was readily reduced by using a phosphetane oxide catalyst in the presence of a simple organosilane as the terminal reductant and water as the hydrogen source. Quantitative hydrogenation was observed when 1.0 mol % of a methyl‐substituted phosphetane oxide was employed as the catalyst. The procedure is highly selective towards activated double bonds, tolerating a variety of functional groups that are usually prone to reduction. In total, 25 alkenes and two alkynes were hydrogenated to the corresponding alkanes in excellent yields of up to 99 %. Notably, less active poly(methylhydrosiloxane) could also be utilized as the terminal reductant. Mechanistic investigations revealed the phosphane as the catalyst resting state and a protonation/deprotonation sequence as the crucial step in the catalytic cycle.}}, author = {{Longwitz, Lars and Werner, Thomas}}, issn = {{0044-8249}}, journal = {{Angewandte Chemie}}, keywords = {{T2, T4}}, number = {{7}}, pages = {{2782--2785}}, publisher = {{Wiley}}, title = {{{Reduction of Activated Alkenes by PIII/PV Redox Cycling Catalysis}}}, doi = {{10.1002/ange.201912991}}, volume = {{132}}, year = {{2020}}, } @misc{62147, author = {{Werner, Thomas and Stefanow, V. and Grandane, A. and Panten, J. and Eh, M.}}, keywords = {{T4}}, title = {{{Novel processes for preparing cis-cedrandiol}}}, year = {{2020}}, } @article{37956, author = {{Andexer, Jennifer N. and Beifuss, Uwe and Beuerle, Florian and Brasholz, Malte and Breinbauer, Rolf and Ernst, Martin and Greb, Julian and Gulder, Tobias and Hüttel, Wolfgang and Kath‐Schorr, Stephanie and Kordes, Markus and Lehmann, Matthias and Lindel, Thomas and Luy, Burkhard and Mück‐Lichtenfeld, Christian and Muhle, Claudia and Narine, Arun and Niemeyer, Jörg and Paradies, Jan and Pfau, Roland and Pietruszka, Jörg and Schaschke, Norbert and Senge, Mathias and Straub, Bernd F. 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 = {{42--72}}, publisher = {{Wiley}}, title = {{{Organische Chemie}}}, doi = {{10.1002/nadc.20204095515}}, volume = {{68}}, year = {{2020}}, } @article{62102, abstract = {{AbstractThe carbon–carbon double bond of unsaturated carbonyl compounds was readily reduced by using a phosphetane oxide catalyst in the presence of a simple organosilane as the terminal reductant and water as the hydrogen source. Quantitative hydrogenation was observed when 1.0 mol % of a methyl‐substituted phosphetane oxide was employed as the catalyst. The procedure is highly selective towards activated double bonds, tolerating a variety of functional groups that are usually prone to reduction. In total, 25 alkenes and two alkynes were hydrogenated to the corresponding alkanes in excellent yields of up to 99 %. Notably, less active poly(methylhydrosiloxane) could also be utilized as the terminal reductant. Mechanistic investigations revealed the phosphane as the catalyst resting state and a protonation/deprotonation sequence as the crucial step in the catalytic cycle.}}, author = {{Longwitz, Lars and Werner, Thomas}}, issn = {{1433-7851}}, journal = {{Angewandte Chemie International Edition}}, keywords = {{T2, T4, CSSD}}, number = {{7}}, pages = {{2760--2763}}, publisher = {{Wiley}}, title = {{{Reduction of Activated Alkenes by PIII/PV Redox Cycling Catalysis}}}, doi = {{10.1002/anie.201912991}}, volume = {{59}}, year = {{2020}}, } @article{37951, author = {{Liu, Xin and Longwitz, Lars and Spiegelberg, Brian and Tönjes, Jan and Beweries, Torsten and Werner, Thomas}}, issn = {{2155-5435}}, journal = {{ACS Catalysis}}, keywords = {{T3, CSSD}}, number = {{22}}, pages = {{13659--13667}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Erbium-Catalyzed Regioselective Isomerization–Cobalt-Catalyzed Transfer Hydrogenation Sequence for the Synthesis of Anti-Markovnikov Alcohols from Epoxides under Mild Conditions}}}, doi = {{10.1021/acscatal.0c03294}}, volume = {{10}}, year = {{2020}}, } @article{37955, author = {{Wulf, Christoph and Reckers, Matthias and Perechodjuk, Anna and Werner, Thomas}}, issn = {{2168-0485}}, journal = {{ACS Sustainable Chemistry and Engineering}}, keywords = {{T1, T3, CSSD}}, number = {{3}}, pages = {{1651--1658}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Catalytic Systems for the Synthesis of Biscarbonates and Their Impact on the Sequential Preparation of Non-Isocyanate Polyurethanes}}}, doi = {{10.1021/acssuschemeng.9b06662}}, volume = {{8}}, year = {{2020}}, } @article{37953, author = {{Hu, Yuya and Peglow, Sandra and Longwitz, Lars and Frank, Marcus and Epping, Jan Dirk and Brüser, Volker and Werner, Thomas}}, issn = {{1864-5631}}, journal = {{ChemSusChem}}, keywords = {{T2, T1, CSSD}}, number = {{7}}, pages = {{1825--1833}}, publisher = {{Wiley}}, title = {{{Plasma‐Assisted Immobilization of a Phosphonium Salt and Its Use as a Catalyst in the Valorization of CO 2}}}, doi = {{10.1002/cssc.201903384}}, volume = {{13}}, year = {{2020}}, } @article{37952, author = {{Grandane, Aiga and Nocentini, Alessio and Werner, Thomas and Zalubovskis, Raivis and Supuran, Claudiu T.}}, issn = {{0968-0896}}, journal = {{Bioorganic and Medicinal Chemistry}}, keywords = {{T4, T2, CSSD}}, number = {{11}}, publisher = {{Elsevier BV}}, title = {{{Benzoxepinones: A new isoform-selective class of tumor associated carbonic anhydrase inhibitors}}}, doi = {{10.1016/j.bmc.2020.115496}}, volume = {{28}}, year = {{2020}}, } @article{62237, author = {{Vieth, P. and Voigt, Markus and Ebbert, Christoph and Milkereit, B. and Zhuravlev, E. and Yang, B. and Keßler, O. and Grundmeier, Guido}}, issn = {{2212-8271}}, journal = {{Procedia CIRP}}, pages = {{17--20}}, publisher = {{Elsevier BV}}, title = {{{Surface inoculation of aluminium powders for additive manufacturing of Al-7075 alloys}}}, doi = {{10.1016/j.procir.2020.09.004}}, volume = {{94}}, year = {{2020}}, } @phdthesis{62823, author = {{Akman, Perihan}}, title = {{{Konkret oder abstrakt? Externe Repräsentationen bei der Informationsentnahme und im Modellierprozess aus Lernerperspektive}}}, year = {{2020}}, } @article{23747, author = {{Witte, Thomas and Hanemann, Stefan and Sommerfeld, Herbert and Temmen, Katrin and Fechner, Sabine}}, issn = {{0944-5846}}, journal = {{CHEMKON}}, keywords = {{digital, technology, teacher education}}, number = {{4}}, pages = {{193--198}}, title = {{{Selbstbau eines digitalen Low-Cost-Fotometers für den Chemieunterricht}}}, doi = {{10.1002/ckon.201900026}}, volume = {{27}}, year = {{2020}}, } @article{41025, abstract = {{We investigate the structure-activity correlations of methanation catalysts obtained by thermal decomposition of a Ni-based metal-organic framework, using pair distribution function, X-ray absorption spectroscopy and X-ray diffraction.}}, author = {{Prinz, Nils and Schwensow, Leif and Strübbe, Sven and Jentys, Andreas and Bauer, Matthias and Kleist, Wolfgang and Zobel, Mirijam}}, issn = {{2040-3364}}, journal = {{Nanoscale}}, keywords = {{Xray, Catalysis}}, number = {{29}}, pages = {{15800--15813}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Hard X-ray-based techniques for structural investigations of CO2 methanation catalysts prepared by MOF decomposition}}}, doi = {{10.1039/d0nr01750g}}, volume = {{12}}, year = {{2020}}, } @article{64896, abstract = {{AbstractLichtinduzierte Prozesse effizient nutzen – Catenane und neue Kohlenstoffallotrope – komplexe Naturstoffe, einfache Wirkstoffe – Enzyme, Proteine und mehr, zusammengestellt von 26 Autoren, koordiniert von Jan Paradies.}}, author = {{Andexer, Jennifer N. and Beifuss, Uwe and Beuerle, Florian and Brasholz, Malte and Breinbauer, Rolf and Ernst, Martin and Greb, Julian and Gulder, Tobias and Hüttel, Wolfgang and Kath‐Schorr, Stephanie and Kordes, Markus and Lehmann, Matthias and Lindel, Thomas and Luy, Burkhard and Mück‐Lichtenfeld, Christian and Muhle, Claudia and Narine, Arun and Niemeyer, Jörg and Paradies, Jan and Pfau, Roland and Pietruszka, Jörg and Schaschke, Norbert and Senge, Mathias and Straub, Bernd F. and Werner, Thomas and Werz, Daniel B. and Winter, Christian}}, issn = {{1439-9598}}, journal = {{Nachrichten aus der Chemie}}, number = {{3}}, pages = {{42--72}}, publisher = {{Wiley}}, title = {{{Organische Chemie}}}, doi = {{10.1002/nadc.20204095515}}, volume = {{68}}, year = {{2020}}, }