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 theochemsend:unibiblio theochem] 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
Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue. Spectrochim. Acta A, (302):123083, 2023. [PUMA: chemie from:g.rauhut myown rauhut stuttgart theochem] URL
Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue. Spectrochim. Acta A, 123083, 2023. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis. Catal. Sci. Technol., (13)12:3709-3724, 2023. [PUMA: chemie from:kgugeler myown kaestner kästner theoretische stuttgart theochem]
Spectroscopic Characterization of Diazophosphane - A Candidate for Astrophysical Observations. Astrophys. J., (949):1, The American Astronomical Society, 2023. [PUMA: chemie myown rauhut from:g.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 from:g.rauhut stuttgart theochem] URL
Positioning of grid points for spanning potential energy surfaces–How much effort is really needed?. J. Chem. Phys., (158)14:144118, 2023. [PUMA: myown theoretische EXC2075 stuttgart from:danielborn chemie kaestner pn3 kästner rauhut 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 from:g.rauhut stuttgart theochem] URL
Spectroscopic Identification of Diphosphene HPPH and Isomeric Diphosphinyldene PPH2. Angew. Chem. Int. Ed., (62):e202217353, 2023. [PUMA: chemie myown rauhut from:g.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 from:g.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 from:g.rauhut stuttgart theochem] URL
Diazophosphane HPN2. J. Am. Chem. Soc., (144)48:21853-21857, 2022. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Determination of spectroscopic constants from rovibrational configuration interaction calculations. J. Chem. Phys., (157)15:154107, 2022. [PUMA: chemie myown rauhut from:g.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 from:g.rauhut myown rauhut stuttgart theochem] URL
Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI). J. Chem. Phys., (156)17:174103, 2022. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
A combined computational and experimental study on the vibrational structure of ethynyl isothiocyanate, HCCNCS, a molecule with a Champagne bottle potential. J. Mol. Spectrosc., (386):111626, 2022. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem]
Efficient and automated quantum chemical calculation of rovibrational nonresonant Raman spectra. J. Chem. Phys., (156)12:124102, 2022. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Advances in vibrational configuration interaction theory - part 2: Fast screening of the correlation space. J. Comput. Chem., (43)1:6-18, 2022. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Parity-violation effects in the vibrational spectra of CHFClBr and CDFClBr. Phys. Rev. A, (103)4:042819, American Physical Society, April 2021. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules: Accurate Assignment of the Vibrational Overtones of Allene. J. Phys. Chem. A, (125)4:990-998, 2021. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules. J. Chem. Phys., (152)24:244104, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Hydrogen-Atom Tunneling in Metaphosphorous Acid. Chem. Eur. J., (26)37:8205-8209, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Modal optimisation within the time-independent eigenstate-free Raman wavefunction formalism. Mol. Phys., (118)6:e1643047, Taylor & Francis, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S1 ← S0 vibronic absorption spectrum of formaldehyde. J. Chem. Phys., (152)11:114109, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis–trans isomerization of HOPO. J. Chem. Phys., (152)17:174306, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Assignment of vibrational states within configuration interaction calculations. J. Chem. Phys., (152)19:194112, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
The Molpro quantum chemistry package. J. Chem. Phys., (152)14:144107, 2020. [PUMA: chemie from:g.rauhut koehn köhn myown rauhut stuttgart theochem werner] URL
The interplay of VSCF/VCI calculations and matrix-isolation IR spectroscopy – Mid infrared spectrum of CH3CH2F and CD3CD2F. J. Mol. Spectrosc., (367):111224, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL
Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes. Phys. Chem. Chem. Phys., (21)19:9769-9778, The Royal Society of Chemistry, 2019. [PUMA: chemie from:g.rauhut myown rauhut stuttgart theochem theoretische] URL