Diborane anharmonic vibrational frequencies and Intensities: Experiment and theory. J. Mol. Spectrosc., (400):111887, 2024.
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
From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra. J. Phys. Chem. Lett., (15)11:3159-3169, 2024. URL
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
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
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]
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
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 6 kästner PN6 PN theochem] URL
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
VSCF/VCI theory based on the Podolsky Hamiltonian. J. Chem. Phys., (160)21:214118, June 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL