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

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

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

John De Vos, Benjamin Schröder, and Guntram Rauhut. 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

John De Vos, Benjamin Schröder, and Guntram Rauhut. 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

Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Felix Richard Fischer, Derman Batman, Soeren M. Bauch, Sofia Kolin, Elliot Nicholas, Roland Schoch, Charlotte Vogler, Shravan R. Kousik, Anna Zens, Bernd Plietker, Petia Atanasova, Stefan Naumann, Matthias Bauer, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner, and Sabine Laschat. 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]

Martin Tschöpe, and Guntram Rauhut. 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

Junjie Jiang, Bo Lu, Bifeng Zhu, Xiaolong Li, Guntram Rauhut, and Xiaoqing Zeng. 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

Moritz Schneider, Daniel Born, Johannes Kästner, and Guntram Rauhut. 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

Martin Tschöpe, and Guntram Rauhut. 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

Bo Lu, Lina Wang, Xin Jiang, Guntram Rauhut, and Xiaoqing Zeng. 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

Moritz Schneider, and Guntram Rauhut. 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

Martin Tschöpe, and Guntram Rauhut. 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

Bo Lu, Xin Shao, Xin Jiang, Lina Wang, Junfei Xue, Guntram Rauhut, Gengwen Tan, Wei Fang, and Xiaoqing Zeng. Diazophosphane HPN2. J. Am. Chem. Soc., (144)48:21853-21857, 2022. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL

Dennis F. Dinu, Martin Tschöpe, Benjamin Schröder, Klaus R. Liedl, and Guntram Rauhut. 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

B. Schröder, and G. Rauhut. 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

Benjamin Schröder, and Guntram Rauhut. 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

Tina Mathea, Bo Lu, Xiaoqing Zeng, Benjamin Schröder, and Guntram Rauhut. 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]

Sebastian Erfort, Martin Tschöpe, and Guntram Rauhut. 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

Tina Mathea, Taras Petrenko, and Guntram Rauhut. 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

Guntram Rauhut, and Peter Schwerdtfeger. 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

Tina Mathea, Taras Petrenko, and Guntram Rauhut. 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

Sebastian Erfort, Martin Tschöpe, and Guntram Rauhut. 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

Weiyu Qian, Xianxu Chu, Chao Song, Zhuang Wu, Mengqi Jiao, Hanwen Liu, Bin Zou, Guntram Rauhut, David P. Tew, Lina Wang, and Xiaoqing Zeng. Hydrogen-Atom Tunneling in Metaphosphorous Acid. Chem. Eur. J., (26)37:8205-8209, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL

Taras T. Petrenko, and Guntram Rauhut. 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

Taras Petrenko, and Guntram Rauhut. 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

Sebastian Erfort, Martin Tschöpe, Guntram Rauhut, Xiaoqing Zeng, and David P. Tew. 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

Tina Mathea, and Guntram Rauhut. 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

Hans-Joachim Werner, Peter J. Knowles, Frederick R. Manby, Joshua A. Black, Klaus Doll, Andreas Heßelmann, Daniel Kats, Andreas Köhn, Tatiana Korona, David A. Kreplin, Qianli Ma, Thomas F. Miller, Alexander Mitrushchenkov, Kirk A. Peterson, Iakov Polyak, Guntram Rauhut, and Marat Sibaev. 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

Dennis F. Dinu, Benjamin Ziegler, Maren Podewitz, Klaus R. Liedl, Thomas Loerting, Hinrich Grothe, and Guntram Rauhut. 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

Philipp P. Hallmen, Hans-Joachim Werner, Daniel Kats, Samuel Lenz, Guntram Rauhut, Hermann Stoll, and Joris van Slageren. 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