Publications

Moritz Schneider, and Guntram Rauhut. VSCF/VCI theory based on the Podolsky Hamiltonian. J. Chem. Phys., (160)21:214118, June 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL

Moritz Schneider, and Guntram Rauhut. VSCF/VCI theory based on the Podolsky Hamiltonian. J. Chem. Phys., (160)21:214118, June 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL

Helge Steenweg. Das Projekt Campus-HUB (C-HUB). Eine Konzeptstudie für die Bibliotheken am Campus Stadtmitte Stuttgart. BuB – Forum Bibliothek und Information, (76)06:310-314, 2024. [PUMA: bibliothek c-hub myown stuttgart ub] URL

Subhasish Das, and Guntram Rauhut. Rovibrational calculations without model Hamiltonians: The infrared and microwave spectra of thiopropynal. Int. J. Quant. Chem., (124)9:e27378, 2024. [PUMA: chemie myown rauhut stuttgart theochem theochemsend:unibiblio] URL

Subhasish Das, and Guntram Rauhut. Rovibrational calculations without model Hamiltonians: The infrared and microwave spectra of thiopropynal. Int. J. Quant. Chem., (124)9:e27378, 2024. [PUMA: chemie myown rauhut stuttgart theochemsend:unibiblio theochem] URL

Fabian Zills, Moritz René Schäfer, Nico Segreto, Johannes Kästner, Christian Holm, and Samuel Tovey. Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly. J. Phys. Chem. B, (128):3662-3676, 2024. [PUMA: 3 A-1 A-3 A-5 A-7 PN PN6 chemie kaestner kästner stuttgart theochem theoretische] URL

Fabian Zills, Moritz René Schäfer, Nico Segreto, Johannes Kästner, Christian Holm, and Samuel Tovey. Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly. J. Phys. Chem. B, (128):3662-3676, 2024. [PUMA: A-1 A-3 A-5 A-7 theoretische stuttgart chemie 3 kaestner PN6 kästner PN theochem] URL

Viktor Zaverkin, David Holzmüller, Henrik Christiansen, Federico Errica, Francesco Alesiani, Makoto Takamoto, Mathias Niepert, and Johannes Kästner. Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials. npj Comput. Mater., (10):83, 2024. [PUMA: 6 A-1 PN chemie kaestner kästner stuttgart theochem theoretische] URL

Viktor Zaverkin, David Holzmüller, Henrik Christiansen, Federico Errica, Francesco Alesiani, Makoto Takamoto, Mathias Niepert, and Johannes Kästner. Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials. npj Comput. Mater., (10):83, 2024. [PUMA: A-1 theoretische stuttgart chemie kaestner 6 kästner PN theochem] URL

S. V. Klostermann, J. Kappler, A. Waigum, M. R. Buchmeiser, A. Köhn, and J. Kästner. The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium–sulfur batteries using a carbonate electrolyte: a computational study. Phys. Chem. Chem. Phys., (26):9998-10007, 2024. [PUMA: chemie kaestner kästner stuttgart theochem theoretische]

S. V. Klostermann, J. Kappler, A. Waigum, M. R. Buchmeiser, A. Köhn, and J. Kästner. The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium–sulfur batteries using a carbonate electrolyte: a computational study. Phys. Chem. Chem. Phys., (26):9998-10007, 2024. [PUMA: chemie kaestner kästner theoretische stuttgart theochem]

Patrick Probst, Jonas Groos, Dongren Wang, Alexander Beck, Katrin Gugeler, Johannes Kästner, Wolfgang Frey, and Michael R. Buchmeiser. Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes. J. Am. Chem. Soc., (146)12:8435-8446, 2024. [PUMA: chemie kaestner kästner theoretische stuttgart theochem] URL

Bifeng Zhu, Minghao Wang, Junjie Jiang, Ningjing Jiang, Jingling Hong, Guntram Rauhut, Guanjun Wang, Weixing Li, and Xiaoqing Zeng. Spectroscopic Identification and Photochemistry of Astrochemically Relevant Phosphorus-bearing Molecules O, C, N, P and 2O, C, N, P. Astrophys. J., (964)2:182, 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL

Bifeng Zhu, Minghao Wang, Junjie Jiang, Ningjing Jiang, Jingling Hong, Guntram Rauhut, Guanjun Wang, Weixing Li, and Xiaoqing Zeng. Spectroscopic Identification and Photochemistry of Astrochemically Relevant Phosphorus-bearing Molecules O, C, N, P and 2O, C, N, P. Astrophys. J., (964)2:182, 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL

Chiara Sterk. Für die Retter bleibt die Nacht unvergessen. Stuttgarter Zeitung, 65Mar 18, 2024. [PUMA: brandanschlag geißstraße rassismus stiftung stuttgart]

Benjamin Schröder, and Guntram Rauhut. From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra. J. Phys. Chem. Lett., (15)11:3159-3169, 2024. [PUMA: chemie myown rauhut stuttgart theochem theochemsend:unibiblio] URL

Yannick Stöckl, Katrin Gugeler, Celine M. Holzwarth, Wolfgang Frey, Sascha Wegner, Birgit Claasen, Anna Zens, Dietrich Gudat, Christian P. Sindlinger, Johannes Kästner, and Sabine Laschat. Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism. Organometallics, (43)3:330-340, 2024. [PUMA: chemie kaestner kästner stuttgart theochem theoretische] URL

Yannick Stöckl, Katrin Gugeler, Celine M. Holzwarth, Wolfgang Frey, Sascha Wegner, Birgit Claasen, Anna Zens, Dietrich Gudat, Christian P. Sindlinger, Johannes Kästner, and Sabine Laschat. Chirality Transfer of Stereogenic Boron Centers Enabled by a S$_N$2-Type Mechanism. Organometallics, (43)3:330-340, 2024. [PUMA: chemie kaestner kästner myown stuttgart theochem theoretische] URL

Aaron I. Strom, Ibrahim Muddasser, Guntram Rauhut, and David T. Anderson. Diborane anharmonic vibrational frequencies and Intensities: Experiment and theory. J. Mol. Spectrosc., (400):111887, 2024. [PUMA: chemie myown rauhut stuttgart theochem theochemsend:unibiblio] URL

Soziale Ungleichheit und Studium. In Arbeitskreis Bildung und soziale Ungleichheit (Eds.), 2., aktualisierte Fassung, Feb 12, 2020. [PUMA: arbeitskreis bildung diskussionspapier soziale studium stuttgart ungleichheit universität] URL