VSCF/VCI theory based on the Podolsky Hamiltonian. J. Chem. Phys., (160)21:214118, June 2024. [PUMA: chemie myown rauhut stuttgart 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 theochem theochemsend:unibiblio] 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
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
Diborane anharmonic vibrational frequencies and Intensities: Experiment and theory. J. Mol. Spectrosc., (400):111887, 2024. [PUMA: chemie myown rauhut stuttgart theochem theochemsend:unibiblio] URL
Spectroscopic characterization and photochemistry of HC3N- and CH3C3N-: implications for ion chemistry in Titan's atmosphere. Mon. Not. R. Astron. Soc., (527)3:8996-9003, December 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL
Identification and Photochemistry of the Mercaptomethyl Radical. J. Phys. Chem. Lett., (14)46:10450-10456, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL
FP(mu-N)2S: A Sulfur-Pnictogen Four-Membered Ring with 6 pi Electrons. Chem. Eur. J., (29)45:e202300251, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL
Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue. Spectrochim. Acta A, (302):123083, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL
Spectroscopic Characterization of Diazophosphane - A Candidate for Astrophysical Observations. Astrophys. J., (949):1, The American Astronomical Society, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL
Hydrogen-Bonded pi Complexes between Phosphaethyne and Hydrogen Chloride. J. Phys. Chem. Lett., (14):4327-4333, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL
A theoretical study of propynal under interstellar conditions and beyond, covering low-frequency infrared spectra, spectroscopic constants, and hot bands. Mon. Not. R. Astron. Soc., (520):3345-3354, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL
Spectroscopic Identification of Diphosphene HPPH and Isomeric Diphosphinyldene PPH2. Angew. Chem. Int. Ed., (62):e202217353, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL
Quantum chemical rovibrational analysis of aminoborane and its isotopologues. J. Comput. Chem., (44)3:298-306, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL
Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations. J. Chem. Phys., (157)23:234105, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL
Diazophosphane HPN2. J. Am. Chem. Soc., (144)48:21853-21857, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL
Determination of spectroscopic constants from rovibrational configuration interaction calculations. J. Chem. Phys., (157)15:154107, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL
Phosphenic isocyanate (O2PNCO): gas-phase generation, characterization, and photodecomposition reactions. Chem. Commun., (58)76:10703-10706, The Royal Society of Chemistry, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL
Vibrational configuration interaction theory. In Joel M Bowman (Eds.), Vibrational Dynamics of Molecules, 1-40, World Scientific, Singapore, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL
Structure, energetics, and spectroscopy of the chromophores of HHe+n, H2He+n, and He+n clusters and their deuterated isotopologues. Phys. Chem. Chem. Phys., (24)20:12176-12195, The Royal Society of Chemistry, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL