Publications

M. U. Bohner, J. Meisner, and J. Kästner. A Quadratically-Converging Nudged Elastic Band Optimizer. J. Chem. Theory Comput., (9):3498-3504, 2013. [PUMA: chemie imported kaestner from:alexanderdenzel kästner meisner theoretische stuttgart theochem] URL

Andreas C. Hans, Patrick M. Becker, Johanna Haußmann, Simon Suhr, Daniel M. Wanner, Vera Lederer, Felix Willig, Wolfgang Frey, Biprajit Sarkar, Johannes Kästner, and R. Peters. A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions. Angew. Chem. Int. Ed., (62):e202217519, 2023. [PUMA: chemie from:kgugeler kaestner kästner theoretische stuttgart theochem] URL

Juliane Heitkämper, Sergio Posada-Pérez, Silvia Escayola, Miquel Solà, Johannes Kästner, and Albert Poater. A Non Expected Alternative Ni(0) Species in the Ni-Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5-Diaza-3,7-diphosphacyclooctane Ligand. Chem. Eur. J., (29):e202300193, 2023. [PUMA: chemie from:kgugeler kaestner kästner theoretische stuttgart theochem] URL

C. Grebner, J. Kästner, W. Thiel, and B. Engels. A new Tabu-Search based algorithm for solvation of proteins. J. Chem. Theory Comput., (9):814, 2013. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

David Holzmüller, Viktor Zaverkin, Johannes Kästner, and Ingo Steinwart. A Framework and Benchmark for Deep Batch Active Learning for Regression. J. Mach. Learn. Res., (24)164:1–81, 2023. [PUMA: chemie from:kgugeler kaestner kästner theoretische stuttgart theochem]

David Holzmüller, Viktor Zaverkin, Johannes Kästner, and Ingo Steinwart. A Framework and Benchmark for Deep Batch Active Learning for Regression. J. Mach. Learn. Res., (24)164:1–81, 2023. [PUMA: chemie kaestner kästner theoretische stuttgart theochem]

T. M. Schwarz, C. A. Dietrich, J. Ott, E. M. Weikum, R. Lawitzki, H. Solodenko, E. Hadjixenophontos, B. Gault, J. Kästner, G. Schmitz, and P. Stender. 3D sub-nanometer analysis of glucose in an aqueous solution by cryo-atom probe tomography. Sci. Rep., (11):11607, 2021. [PUMA: chemie kaestner kästner theoretische stuttgart theochem] URL