P. Walther, A. Krauß, und S. Naumann. Dataset, (2023)Related to: Patrick Walther, Annabelle Krauß, Dr. Stefan Naumann, Lewis Pair Polymerization of Epoxides via Zwitterionic Species as a Route to High-Molar-Mass Polyethers, Angewandte Chemie 2019 58 (31), 10737-10741. doi: 10.1002/anie.201904806.
S. Emmerling, R. Schuldt, S. Bette, L. Yao, R. Dinnebier, J. Kästner, und B. Lotsch. Dataset, (2023)Related to: Sebastian T. Emmerling, Robin Schuldt, Sebastian Bette, Liang Yao, Robert E. Dinnebier, Johannes Kästner, and Bettina V. Lotsch. Interlayer Interactions as Design Tool for Large-Pore COFs. J. Am. Chem. Soc. 2021, 143 (38), 15711-15722. doi: 10.1021/jacs.1c06518.
S. Emmerling, F. Ziegler, F. Fischer, R. Schoch, M. Bauer, B. Plietker, M. Buchmeiser, und B. Lotsch. Dataset, (2023)Related to: Sebastian T. Emmerling, Felix Ziegler, Felix R. Fischer, Roland Schoch, Matthias Bauer, Bernd Plietker, Michael R. Buchmeiser, and Bettina V. Lotsch. Olefin Metathesis in Confinement: Towards Covalent Organic Framework Scaffolds for Increased Macrocyclization Selectivity. Chem. Eur. J. 2022, 28, e2021041. doi: 10.1002/chem.202104108.
M. Buchmeiser, P. Probst, D. Wang, und P. Hauser. Dataset, (2023)Related to: Buchmeiser, M. R., Probst, P., Wang, D., Hauser, P., Stereoselective Ring-Opening Metathesis Polymerization with Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes. Macromol. Chem. Phys. 2023, 224, 2200350. doi: 10.1002/macp.202200350.
X. Xu. Dataset, (2023)Related to: Xu, Xiang, Xi Zhang, Andrei Ruban, Siegfried Schmauder, and Blazej Grabowski. "Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al." Acta Materialia 255 (2023): 118986. doi: 10.1016/j.actamat.2023.118986.
M. Dyballa. Dataset, (2023)Related to: Schnierle, M.; Klostermann, S.; Kaya, E.; Li, Z.; Dittmann, D.; Rieg, C.; Estes, D. P.; Kästner, J.; Ringenberg, M. R.; Dyballa, M., How Solid Surfaces Control Stability and Interactions of Supported Cationic CuI(dppf) Complexes - A Solid-State NMR Study. Inorganic Chemistry 2023, 62, 19. doi: 10.1021/acs.inorgchem.3c00351.
A. Forslund, J. Jung, P. Srinivasan, und B. Grabowski. Dataset, (2023)Related to: A. Forslund, J. H. Jung, P. Srinivasan, and B. Grabowski, Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B 107, 174309 (2023). doi: 10.1103/PhysRevB.107.174309.
A. Beurer, S. Dieterich, H. Solodenko, E. Kaya, N. Merdanoǧlu, G. Schmitz, Y. Traa, und J. Bruckner. Dataset, (2023)Related to: Ann-Katrin Beurer, Sonja Dieterich, Helena Solodenko, Elif Kaya, Naǧme Merdanoǧlu, Guido Schmitz, Yvonne Traa, Johanna R. Bruckner, "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy", Microporous and Mesoporous Materials, Volume 354, 15 April 2023, 112508. doi: 10.1016/j.micromeso.2023.112508.
M. Dyballa. Dataset, (2023)Related to: Daniel Dittmann, Carolin Rieg, Zheng Li, Elif Kaya, and Michael Dyballa. Better Performance in C2-Conversion to Aromatics by Optimized Feed and Catalysts.Energy & Fuels 2023 37 (6), 4566-4579. doi: 10.1021/acs.energyfuels.3c00356.
A. Jeltsch, P. Bashtrykov, und S. Adam. Dataset, (2023)Related to: Sabrina Adam, Viviane Klingel, Nicole E Radde, Pavel Bashtrykov, Albert Jeltsch (2023) On the accuracy of the epigenetic copy machine: comprehensive specificity analysis of the DNMT1 DNA methyltransferase. Nucleic Acids Research, gkad465. doi: 10.1093/nar/gkad465.
D. Holzmüller, V. Zaverkin, J. Kästner, und I. Steinwart. Software, (2023)Related to: David Holzmüller, Viktor Zaverkin, Johannes Kästner, and Ingo Steinwart. A Framework and Benchmark for Deep Batch Active Learning for Regression, 2023. arXiv: 2203.09410.
A. Jeltsch, P. Schnee, M. Khella, S. Weirich, J. Pleiss, und P. Bashtrykov. Software, (2023)Related to: Mina S. Khella, Philipp Schnee, Sara Weirich, Tan Bui, Alexander Bröhm, Pavel Bashtrykov, Jürgen Pleiss, Albert Jeltsch: The T1150A cancer mutant of the protein lysine methyltransferase NSD2 can introduce H3K36 trimethylation. J Biol Chem, 2023, 5, 104796. doi: 10.1016/j.jbc.2023.104796.
V. Zaverkin, D. Holzmüller, L. Bonfirraro, und J. Kästner. Dataset, (2023)Related to: Viktor Zaverkin, David Holzmüller, Luca Bonfirraro, Johannes Kästner. Transfer learning for chemically accurate interatomic neural network potentials, Phys. Chem. Chem. Phys., 2023, 25, 5383-5396. doi: 10.1039/D2CP05793J.
D. Häussermann. Dataset, (2023)Related to: Häussermann, D.; Schömig, R.; Gehring, B.; Traa, Y. Influence of the Synthesis Protocol on the Catalytic Performance of PHI-Type Zeolites for the Dehydration of Lactic Acid. Catalysts 2023, 13, 261. doi: 10.3390/catal13020261.
C. Rieg, und M. Dyballa. Dataset, (2023)Related to: Carolin Rieg, Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Lukas Stein, Klaus Dirnberger, Wolfgang Frey, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner, Sabine Ludwigs, Sabine Laschat, Michael Dyballa. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules. Catal. Sci. Technol. 2022, Advance Article. doi: 10.1039/D2CY01578A.
A. Jeltsch, und J. Broche. Dataset, (2023)Related to: Broche et al., Genome-wide deposition of 6-methyladenine in human DNA reduces the viability of HEK293 cells and directly influences gene expression, Communications Biology, in press.
J. Jung, P. Srinivasan, A. Forslund, und B. Grabowski. Dataset, (2023)Related to: J. H. Jung, P. Srinivasan, A. Forslund, and B. Grabowski, "High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", npj Comput. Mater. 9, 3 (2023). doi: 10.1038/s41524-022-00956-8.
M. Kirchhof. Dataset, (2022)Related to: Carolin Rieg, Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Lukas Stein, Klaus Dirnberger, Wolfgang Frey, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner, Sabine Ludwigs, Sabine Laschat, Michael Dyballa. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules. Catal. Sci. Technol. 2022, Advance Article. doi: 10.1039/d2cy01578a.
M. Gültig, J. Range, B. Schmitz, und J. Pleiss. Software, (2022)Related to: D’Errico, G., Ortona, O., Capuano, F., & Vitagliano, V. (2004). Diffusion Coefficients for the Binary System Glycerol + Water at 25 °C. A Velocity Correlation Study. Journal of Chemical & Engineering Data, 49(6), 1665-1670. doi: 10.1021/je049917u.
M. Gültig, J. Range, B. Schmitz, und J. Pleiss. Software, (2022)Related to: Gültig, M., Range, J. P., Schmitz, B., & Pleiss, J. (2022). Integration of Simulated and Experimentally Determined Thermophysical Properties of Aqueous Mixtures by ThermoML. Journal of Chemical & Engineering Data,. doi: 10.1021/acs.jced.2c00391.
M. Gültig, J. Range, B. Schmitz, und J. Pleiss. Software, (2022)Related to: Segur, J. B., & Oberstar, H. E. (1951). Viscosity of Glycerol and Its Aqueous Solutions. Industrial & Engineering Chemistry, 43(9), 2117-2120. doi: 10.1021/ie50501a040.
M. Gültig, J. Range, B. Schmitz, und J. Pleiss. Software, (2022)Related to: Cristancho, D., Delgado, D., Martínez, F., Abolghassemi Fakhree, M. A., & Jouyban, A. (2011). Volumetric properties of glycerol + water mixtures at several temperatures and correlation with the Jouyban-Acree model. Revista Colombiana de Ciencias Químico Farmacéuticas, 40. 92-115.
M. Gültig, J. Range, B. Schmitz, und J. Pleiss. Software, (2022)Related to: Derlacki, Z. J., Easteal, A. J., Edge, A. V. J., Woolf, L. A., & Roksandic, Z. (1985). Diffusion coefficients of methanol and water and the mutual diffusion coefficient in methanol-water solutions at 278 and 298 K. The Journal of Physical Chemistry, 89(24), 5318-5322. doi: 10.1021/j100270a039.
M. Gültig, J. Range, B. Schmitz, und J. Pleiss. Software, (2022)Related to: Gültig, M., Range, J. P., Schmitz, B., & Pleiss, J. (2022). Integration of Simulated and Experimentally Determined Thermophysical Properties of Aqueous Mixtures by ThermoML. Journal of Chemical & Engineering Data,. doi: 10.1021/acs.jced.2c00391.
M. Gültig, J. Range, B. Schmitz, und J. Pleiss. Software, (2022)Related to: Gültig, M., Range, J. P., Schmitz, B., & Pleiss, J. (2022). Integration of Simulated and Experimentally Determined Thermophysical Properties of Aqueous Mixtures by ThermoML. Journal of Chemical & Engineering Data,. doi: 10.1021/acs.jced.2c00391.
M. Gültig, J. Range, B. Schmitz, und J. Pleiss. Software, (2022)Related to: Gültig, M., Range, J. P., Schmitz, B., & Pleiss, J. (2022). Integration of Simulated and Experimentally Determined Thermophysical Properties of Aqueous Mixtures by ThermoML. Journal of Chemical & Engineering Data,. doi: 10.1021/acs.jced.2c00391.
M. Gültig, J. Range, B. Schmitz, und J. Pleiss. Software, (2022)Related to: Mikhail, S. Z., & Kimel, W. R. (1961). Densities and Viscosities of Methanol-Water Mixtures. Journal of Chemical & Engineering Data, 6(4), 533-537. doi: 10.1021/je60011a015.
M. Gültig, J. Range, B. Schmitz, und J. Pleiss. Software, (2022)Related to: González, B., Calvar, N., Gómez, E., & Domínguez, Á. (2007). Density, dynamic viscosity, and derived properties of binary mixtures of methanol or ethanol with water, ethyl acetate, and methyl acetate at T=(293.15, 298.15, and 303.15)K. The Journal of Chemical Thermodynamics, 39(12), 1578-1588. doi: 10.1016/j.jct.2007.05.004.
A. Jeltsch, P. Bashtrykov, M. Dukatz, und S. Adam. Dataset, (2022)Related to: Dukatz et al.: "DNA methyltransferase DNMT3A forms interaction networks with the CpG site and flanking sequence elements for efficient methylation", Journal of Biological Chemistry, 2022. doi: 10.1016/j.jbc.2022.102462.
D. Holzmüller, V. Zaverkin, J. Kästner, und I. Steinwart. Software, (2022)Related to: David Holzmüller, Viktor Zaverkin, Johannes Kästner, and Ingo Steinwart. A Framework and Benchmark for Deep Batch Active Learning for Regression, 2022. arXiv: 2203.09410.
C. Rieg, D. Dittmann, Z. Li, A. Kurtz, E. Kaya, S. Peters, B. Kunkel, M. Parlinska-Wojtan, S. Wohlrab, A. Abdel-Mageed und 1 andere Autor(en). Dataset, (2022)Related to: Rieg, Carolin; Dittmann, Daniel; Li, Zheng; Kurtz, Alan; Kaya, Elif; Peters, Stefan; Kunkel, Benny; Parlinska-Wojtan, Magdalena; Wohlrab, Sebastian; Abdel-Mageed, Ali; Dyballa, Michaell. Introducing a Novel Method for Probing Accessibility, Local Environment and Spatial Distribution of Oxidative Sites on Solid Catalysts using Trimethylphosphine. Journal of Physical Chemistry C 2022, 126, 13213-13223. doi: 10.1021/acs.jpcc.2c04114.
Z. Li. Dataset, (2022)Related to: Li, Z.; Dittmann, D.; Rieg, C.; Benz, M.; Dyballa, M. Confinement and surface sites control methanol adsorbate stability on MFI zeolites, SBA-15, and a silica-supported heteropoly acid. Catalysis Science & Technology 2022, 12 (7), 2265-2277. doi: 10.1039/d1cy02330f.
C. Vogler, S. Naumann, und J. Bruckner. Dataset, (2022)Related to: Charlotte Vogler, Stefan Naumann and Johanna R. Bruckner, Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores, Mol. Syst. Des. Eng., 2022. doi: 10.1039/D2ME00107A.
J. Musso, J. Silva, M. Benedikter, J. Groos, W. Frey, C. Coperet, und M. Buchmeiser. Dataset, (2022)Related to: Janis V. Musso, Jordan De Jesus Silva, Mathis J. Benedikter, Jonas Groos, Wolfgang Frey, Christophe Copéret and Michael R. Buchmeiser. Cationic molybdenum oxo alkylidenes stabilized by N-heterocyclic carbenes: from molecular systems to efficient supported metathesis catalysts, Chem. Sci, 2022. doi: 10.1039/d2sc03321f.
T. Giess, S. Itzigehl, J. Range, J. Bruckner, und J. Pleiss. Dataset, (2022)Related to: Giess T., Itzigehl S., Range J. P., Bruckner J. R., Pleiss J., FAIR and scalable management of small-angle X-ray scattering data, 2023. doi: 10.1107/S1600576723001577.
C. Keßler, R. Schuldt, S. Emmerling, B. Lotsch, J. Kästner, J. Groß, und N. Hansen. Dataset, (2022)Related to: Kessler, Christopher; Schuldt, Robin, Emmerling, Sebastian; Lotsch, Bettina, Kästner, Johannes; Gross, Joachim, Hansen, Niels: Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study. Microporous and Mesoporous Materials 336 (2022), 111796. doi: 10.1016/j.micromeso.2022.111796.
M. Deimling. Dataset, (2021)Related to: M. Deimling, S. R. Kousik, K. Abitaev, W. Frey, T. Sottmann, K. Koynov, S. Laschat, P. Atanasova (2021): Hierarchical Silica Inverse Opals as a Catalyst Support for Asymmetric Molecular Heterogeneous Catalysis with Chiral Rh-diene Complexes, ChemCatChem. doi: 10.1002/cctc.202001997.
M. Deimling, und M. Kirchhof. Dataset, (2021)Related to: Asymmetric Catalysis in Liquid Confinement: Probing the Performance of Novel Chiral Rhodium-Diene Complexes in Microemulsions and Conventional Solvents. M. Deimling, M. Kirchhof, B. Schwager, Y. Qawasmi, A. Savin, T. Mühlhäuser, W. Frey, B. Claasen, A. Baro, T. Sottmann, S. Laschat, Chem. Eur. J. 2019, 25, 9464. doi: 10.1002/chem.201900947.
F. Schulz, und M. Deimling. Dataset, (2021)Related to: F. Schulz, M. Deimling, S. Laschat (2021): Phase behaviour of alkynyl-terminated bicyclo3.3.0octa-1,4-diene ligands: a serendipitous discovery of novel calamitic liquid crystals, Liquid Crystals. doi: 10.1080/02678292.2021.1891478.
A. Beurer. Dataset, (2022)Related to: A.-K. Beurer, J. R. Bruckner, Y. Traa. Influence of the Template Removal Method on the Mechanical Stability of SBA-15. Chemestry Open 2021 10, 1123-1128. doi: 10.1002/open.202100225.
K. Gugeler, und J. Kästner. Dataset, (2022)Related to: Philipp M. Hauser, Katrin Gugeler, Wolfgang Frey, Johannes Kästner, and Michael R. Buchmeiser. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes. Organometallics 2021 40 (23), 4026-4034. doi: 10.1021/acs.organomet.1c00577.
D. Holzmüller, V. Zaverkin, J. Kästner, und I. Steinwart. Software, (2022)Related to: David, Holzmüller, Viktor Zaverkin, Johannes Kästner, and Ingo Steinwart. A Framework and Benchmark for Deep Batch Active Learning for Regression, 2022. arXiv: 2203.09410.
N. Schädel. Dataset, (2021)Related to: Rotational barriers of carbamate-protected amine crosslinkers for hydrogels: A combined experimental and computational studyN. Schädel, J. Gebhardt, M. Löffler, D. Garnier, N. Hansen, S. Laschat, J. Phys. Org. Chem. 2019, 32, e3936. doi: 10.1002/poc.3936.
K. Gugeler, und J. Kästner. Dataset, (2022)Related to: Manuel Kirchhof, Karina Abitaev, Abdulwahab Abouhaileh, Katrin Gugeler, Wolfgang Frey, Anna Zens, Johannes Kästner, Thomas Sottmann, Sabine Laschat. Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions. Chem. Eur. J. 2021, 27, 16853-16870. doi: 10.1002/chem.202102752.
M. Kirchhof. Dataset, (2021)Related to: M. Kirchhof, K. Gugeler, F. R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D. P. Estes, T. Sottmann, M. R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 2020, 39, 3131-3145. doi: 10.1021/acs.organomet.0c00310.
M. Kirchhof. Dataset, (2022)Related to: Manuel Kirchhof, Karina Abitaev, Abdulwahab Abouhaileh, Katrin Gugeler, Wolfgang Frey, Anna Zens, Johannes Kästner, Thomas Sottmann, Sabine Laschat. Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions. Chem. Eur. J. 2021, 68, 16853-16870. doi: 10.1002/chem.202102752.