@article{13405, author = {{Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{712--716}}, title = {{{Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}}}, doi = {{10.1002/jcc.25641}}, year = {{2018}}, } @article{44989, author = {{Cerajewski, U. and Träger, J. and Henkel, S. and Roos, A. H. and Brehm, Martin and Hinderberger, D.}}, journal = {{Phys. Chem. Chem. Phys.}}, pages = {{29591--29600}}, title = {{{Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures}}}, doi = {{10.1039/C8CP04912B}}, volume = {{20}}, year = {{2018}}, } @article{44986, author = {{Gehrke, S. and von Domaros, M. and Clark, R. and Hollóczki, O. and Brehm, Martin and Welton, T. and Luzar, A. and Kirchner, B.}}, journal = {{Faraday Discuss.}}, pages = {{219--245}}, title = {{{Structure and Lifetimes in Ionic Liquids and their Mixtures}}}, doi = {{10.1039/C7FD00166E}}, volume = {{206}}, year = {{2018}}, } @article{44988, author = {{Pylaeva, S. and Brehm, Martin and Sebastiani, D.}}, journal = {{Sci. Rep.}}, pages = {{13626}}, title = {{{Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects}}}, doi = {{10.1038/s41598-018-31935-z}}, volume = {{8}}, year = {{2018}}, } @article{44990, author = {{Brehm, Martin and Thomas, M.}}, journal = {{J. Chem. Inf. Model.}}, pages = {{2092--2107}}, title = {{{An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data}}}, doi = {{10.1021/acs.jcim.8b00501}}, volume = {{58 (10)}}, year = {{2018}}, } @article{44987, author = {{Brehm, Martin and Sebastiani, D.}}, journal = {{J. Chem. Phys.}}, pages = {{193802}}, title = {{{Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate}}}, doi = {{10.1063/1.5010342}}, volume = {{148}}, year = {{2018}}, } @article{25911, abstract = {{Different types of reduced graphene oxide and graphene oxide particles have been studied regarding their influence on the curing behaviour of epoxy-amine resins. Especially the specific surface area of reduced graphene oxide was selectively influenced by controlled drying of the material. The different types of reduced graphene oxide particles were used to produce epoxy-amine composites that significantly change their curing behaviour and mechanical properties. A variety of surface areas and compositions were prepared by combination of a fast heating rate and different drying methods. The combination of freeze drying with a fast heating rate leads to a large specific surface area of 680 m2/g. The morphologies of the particles were observed by scanning electron microscope and the BET surface area was measured with nitrogen-physisorption. The exfoliation quality was measured by XRD. The generated graphene oxide and thermally reduced graphene oxide particles were mixed with epoxy-amine resin. The curing behaviour was studied with rheological and differential scanning calorimetry (DSC) measurements. We observed that different surface functionalities lowers the Glass transition temperature and the gel time of an epoxy-amine curing system. In addition, we found that generated graphene oxide acts as flexibilizer. An increase of the deformation from 2.5 mm to 3.1 mm was measured by Erichsen Cupping Test.}}, author = {{Wolk, Andreas and Rosenthal, Marta and Weiß, Julia and Voigt, Markus and Wesendahl, Jan-Niklas and Hartmann, Marc and Grundmeier, Guido and Wilhelm, Rene and Meschut, Gerson and Tiemann, Michael and Bremser, Wolfgang}}, issn = {{0300-9440}}, journal = {{Progress in Organic Coatings}}, pages = {{280--289}}, title = {{{Graphene oxide as flexibilizer for epoxy amine resins}}}, doi = {{10.1016/j.porgcoat.2018.05.028}}, year = {{2018}}, } @inproceedings{1590, abstract = {{We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following the idea of Approximate Computing, we allow imprecision in the final result in order to utilize the sparsity of the input matrix and to allow massively parallel execution. For an n x n matrix, the proposed algorithm allows to distribute the calculations over n nodes with only little communication overhead. The result matrix exhibits the same sparsity pattern as the input matrix, allowing for efficient reuse of allocated data structures. We evaluate the algorithm with respect to the error that it introduces into calculated results, as well as its performance and scalability. We demonstrate that the error is relatively limited for well-conditioned matrices and that results are still valuable for error-resilient applications like preconditioning even for ill-conditioned matrices. We discuss the execution time and scaling of the algorithm on a theoretical level and present a distributed implementation of the algorithm using MPI and OpenMP. We demonstrate the scalability of this implementation by running it on a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup of 665x compared to single-threaded execution.}}, author = {{Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}}, booktitle = {{Proc. Platform for Advanced Scientific Computing (PASC) Conference}}, isbn = {{978-1-4503-5891-0/18/07}}, keywords = {{approximate computing, linear algebra, matrix inversion, matrix p-th roots, numeric algorithm, parallel computing}}, location = {{Basel, Switzerland}}, publisher = {{ACM}}, title = {{{A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}}}, doi = {{10.1145/3218176.3218231}}, year = {{2018}}, } @article{37971, author = {{Straub, Bernd and Andexer, Jennifer N. and Arenz, Christoph and Beifuss, Uwe and Beuerle, Florian and Brasholz, Malte and Breinbauer, Rolf and Ditrich, Klaus and Ernst, Martin and Gulder, Tobias A. M. and Kordes, Markus and Krueger, Anke and Lehmann, Matthias and Lindel, Thomas and Lüdeke, Steffen and Luy, Burkhard and Meier, Michael A. R. and Mück-Lichtenfeld, Christian and Muhle-Goll, Claudia and Narine, Arun and Paradies, Jan and Pfau, Roland and Pietruszka, Jörg and Schaschke, Norbert and Senge, Mathias O. and Werner, Thomas and Werz, Daniel B. and Winter, Christian and Worgull, Dennis}}, issn = {{1439-9598}}, journal = {{Nachrichten aus der Chemie}}, keywords = {{General Chemical Engineering, General Chemistry}}, number = {{3}}, pages = {{249--280}}, publisher = {{Wiley}}, title = {{{Trendbericht Organische Chemie 2017}}}, doi = {{10.1002/nadc.20184072148}}, volume = {{66}}, year = {{2018}}, } @article{37968, author = {{Hu, Yuya and Yin, Zhiping and Werner, Thomas and Spannenberg, Anke and Wu, Xiao-Feng}}, issn = {{1434-193X}}, journal = {{European Journal of Organic Chemistry}}, keywords = {{Organic Chemistry, Physical and Theoretical Chemistry}}, number = {{10}}, pages = {{1274--1276}}, publisher = {{Wiley}}, title = {{{1,8-Diazabicyclo[5.4.0]undec-7-ene-Catalyzed Carbonylative Cyclization of Propargylic Alcohols with Elemental Sulfur}}}, doi = {{10.1002/ejoc.201701813}}, volume = {{2018}}, year = {{2018}}, } @article{37967, author = {{Steinbauer, Johannes and Kubis, Christoph and Ludwig, Ralf and Werner, Thomas}}, issn = {{2168-0485}}, journal = {{ACS Sustainable Chemistry and Engineering}}, keywords = {{T1, T2, CSSD}}, number = {{8}}, pages = {{10778--10788}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Mechanistic Study on the Addition of CO2 to Epoxides Catalyzed by Ammonium and Phosphonium Salts: A Combined Spectroscopic and Kinetic Approach}}}, doi = {{10.1021/acssuschemeng.8b02093}}, volume = {{6}}, year = {{2018}}, } @article{37969, abstract = {{

Simple zinc organyls (R2Zn) efficiently catalyze the copolymerization of CO2 and cyclohexene oxide. The effect of various reaction parameters has been studied. The reaction proceeds under halogen-free conditions and no co-catalyst is required.

}}, author = {{Wulf, Christoph and Doering, Ulrike and Werner, Thomas}}, issn = {{2046-2069}}, journal = {{RSC Advances}}, keywords = {{T1, T3, CSSD}}, number = {{7}}, pages = {{3673--3679}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Copolymerization of CO2 and epoxides mediated by zinc organyls}}}, doi = {{10.1039/c7ra12535f}}, volume = {{8}}, year = {{2018}}, } @article{62105, author = {{Longwitz, Lars and Steinbauer, Johannes and Spannenberg, Anke and Werner, Thomas}}, issn = {{2155-5435}}, journal = {{ACS Catalysis}}, keywords = {{T1, T3, T4, CSSD}}, number = {{1}}, pages = {{665--672}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Calcium-Based Catalytic System for the Synthesis of Bio-Derived Cyclic Carbonates under Mild Conditions}}}, doi = {{10.1021/acscatal.7b03367}}, volume = {{8}}, year = {{2018}}, } @article{62802, abstract = {{Since the resurgence of interest in lithium–sulfur (Li–S) batteries at the end of the 2000s, research in the field has grown rapidly. Li–S batteries hold great promise as the upcoming post-lithium-ion batteries owing to their notably high theoretical specific energy density of 2600 W h kg−1, nearly five-fold larger than that of current lithium-ion batteries. However, one of their major technical problems is found in the shuttling of soluble polysulfides between the electrodes, resulting in rapid capacity fading and poor cycling stability. This review spotlights the foremost findings and the recent progress in enhancing the electrochemical performance of Li–S batteries by using nanoscaled metal compounds and metals. Based on an overview of reported functional metal-based materials and their specific employment in certain parts of Li–S batteries, the underlying mechanisms of enhanced adsorption and improved reaction kinetics are critically discussed involving both experimental and computational research findings. Thus, material design principles and possible interdisciplinary research approaches providing the chance to jointly advance with related fields such as electrocatalysis are identified. Particularly, we elucidate additives, sulfur hosts, current collectors and functional interlayers/hybrid separators containing metal oxides, hydroxides and sulfides as well as metal–organic frameworks, bare metal and further metal nitrides, metal carbides and MXenes. Throughout this review article, we emphasize the close relationship between the intrinsic properties of metal-based nanostructured materials, the (electro)chemical interaction with lithium (poly)sulfides and the subsequent effect on the battery performance. Concluding the review, prospects for the future development of practical Li–S batteries with metal-based nanomaterials are discussed.}}, author = {{Balach, Juan and Linnemann, Julia and Jaumann, Tony and Giebeler, Lars}}, issn = {{2050-7488}}, journal = {{Journal of Materials Chemistry A}}, keywords = {{lithium-sulfur battery}}, number = {{46}}, pages = {{23127--23168}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Metal-based nanostructured materials for advanced lithium–sulfur batteries}}}, doi = {{10.1039/c8ta07220e}}, volume = {{6}}, year = {{2018}}, } @article{62809, abstract = {{Superhierarchically rough films are rapidly synthesised on metal substrates via electrochemically triggered self-assembly of meso/macroporous-structured metal-organic framework (MOF) crystals. These coatings are applied to immobilise a functional oil with low surface energy to provide stable coatings repellent to a wide range of hydrophobic as well as hydrophilic fluids. Such omniphobic surfaces are highly interesting for several applications such as anti-fouling, anti-icing, and dropwise condensation, and become easily scalable with the presented bottom-up fabrication approach. As investigated by environmental scanning electron microscopy (ESEM), the presented perfluorinated oil-infused Cu-BTC coating constitutes of a flat liquid-covered surface with protruding edges of octahedral superstructured MOF crystals. Water and non-polar diiodomethane droplets form considerably high contact angles and even low-surface-tension fluids, e.g. acetone, form droplets on the infused coating. The repellent properties towards the test fluids do not change upon extended water spraying in contrast to oil-infused porous copper oxide or native copper surfaces. It is discussed in detail, how the presented electrodeposited MOF films grow and provide a proficient surface morphology to stabilise the functional oil film due to hemiwicking.}}, author = {{Sablowski, Jakob and Linnemann, Julia and Hempel, Simone and Hoffmann, Volker and Unz, Simon and Beckmann, Michael and Giebeler, Lars}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, keywords = {{electrodeposition, metal-organic framework, MOF, drop-wise condensation, omniphobic coatings}}, number = {{1}}, publisher = {{Springer Science and Business Media LLC}}, title = {{{Electrodeposited metal-organic framework films as self-assembled hierarchically superstructured supports for stable omniphobic surface coatings}}}, doi = {{10.1038/s41598-018-33542-4}}, volume = {{8}}, year = {{2018}}, } @article{23773, author = {{Habig, Sebastian and Blankenburg, Janet and van Vorst, Helena and Fechner, Sabine and Parchmann, Ilka and Sumfleth, Elke}}, issn = {{0950-0693}}, journal = {{International Journal of Science Education}}, number = {{10}}, pages = {{1154--1175}}, title = {{{Context characteristics and their effects on students’ situational interest in chemistry}}}, doi = {{10.1080/09500693.2018.1470349}}, volume = {{40}}, year = {{2018}}, } @article{13407, abstract = {{

A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.

}}, author = {{Naumova, Maria and Khakhulin, Dmitry and Rebarz, Mateusz and Rohrmüller, Martin and Dicke, Benjamin and Biednov, Mykola and Britz, Alexander and Espinoza, Shirly and Grimm-Lebsanft, Benjamin and Kloz, Miroslav and Kretzschmar, Norman and Neuba, Adam and Ortmeyer, Jochen and Schoch, Roland and Andreasson, Jakob and Bauer, Matthias and Bressler, Christian and Schmidt, Wolf Gero and Henkel, Gerald and Rübhausen, Michael}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{6274--6286}}, title = {{{Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex}}}, doi = {{10.1039/c7cp04880g}}, year = {{2018}}, } @inbook{23774, author = {{Schmitz, Lisa and Fechner, Sabine}}, booktitle = {{Building bridges across disciplines for transformative eduction and a sustainable future}}, editor = {{Eilks, Ingo and Markic, Silvia and Ralle, Bernd}}, keywords = {{sustainability education, students' questions}}, pages = {{321--326}}, publisher = {{Shaker Verlag}}, title = {{{Generation of students' questions through real-life contexts and their potential use for sustainability issues in chemistry education}}}, year = {{2018}}, } @article{23749, author = {{van Vorst, Helena and Fechner, Sabine and Sumfleth, Elke}}, issn = {{0949-1147}}, journal = {{Zeitschrift für Didaktik der Naturwissenschaften}}, number = {{1}}, pages = {{167--181}}, title = {{{Unterscheidung von Kontexten für den Chemieunterricht}}}, doi = {{10.1007/s40573-018-0081-z}}, volume = {{24}}, year = {{2018}}, } @article{58588, author = {{Ressel, Joerg and Seewald, Oliver and Bremser, Wolfgang and Reicher, Hans-Peter and Strube, Oliver I.}}, issn = {{0300-9440}}, journal = {{Progress in Organic Coatings}}, pages = {{1--7}}, publisher = {{Elsevier BV}}, title = {{{Low friction poly(amide-imide) coatings with silicones as tethered liquids}}}, doi = {{10.1016/j.porgcoat.2018.07.029}}, volume = {{124}}, year = {{2018}}, }