Publications

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

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

Tina Mathea, and Guntram Rauhut. Advances in vibrational configuration interaction theory - part 1: Efficient calculation of vibrational angular momentum terms. J. Comput. Chem., (42)32:2321-2333, 2021. [PUMA: chemie rauhut from:g.rauhut stuttgart theochem] URL

Weiyu Qian, Bo Lu, Gengwen Tan, Guntram Rauhut, Hansjörg Grützmacher, and Xiaoqing Zeng. Vibrational spectrum and photochemistry of phosphaketene HPCO. Phys. Chem. Chem. Phys., (23)35:19237-19243, The Royal Society of Chemistry, 2021. [PUMA: chemie 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

Benjamin Schröder, and Guntram Rauhut. Incremental vibrational configuration interaction theory, iVCI: Implementation and benchmark calculations. J. Chem. Phys., (154)12:124114, 2021. [PUMA: chemie rauhut from:g.rauhut stuttgart theochem] URL

Bo Lu, Zhuang Wu, Lina Wang, Bifeng Zhu, Guntram Rauhut, and Xiaoqing Zeng. The simplest alkynyl thiocyanate HCCSCN and its isomers. Chem. Commun., (57)27:3343-3346, The Royal Society of Chemistry, 2021. [PUMA: chemie 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

Xiaofang Zhao, Xianxu Chu, Guntram Rauhut, Changyun Chen, Chao Song, Bo Lu, and Xiaoqing Zeng. Phosphorus Analogues of Methyl Nitrite and Nitromethane: CH₃OPO and CH₃PO₂. Angew. Chem. Int. Ed., (58):12164-12169, 2019. [PUMA: chemie from:g.rauhut myown rauhut rauhutsend:unibiblio stuttgart theochemsend:unibiblio] URL

Benjamin Ziegler, and Guntram Rauhut. Vibrational analysis of nitrosamine, a molecule with an almost constant potential along the inversion coordinate. Mol. Phys., (117)13:1741-1745, Taylor & Francis, 2019. [PUMA: chemie rauhut from:g.rauhut stuttgart theochem] URL

Benjamin Ziegler, and Guntram Rauhut. Accurate Vibrational Configuration Interaction Calculations on Diborane and Its Isotopologues. J. Phys. Chem. A, (123)15:3367-3373, 2019. [PUMA: chemie from:g.rauhut rauhut stuttgart theochem theoretische] 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

Jan Meisner, Philipp P. Hallmen, Johannes Kästner, and Guntram Rauhut. Vibrational analysis of methyl cation—Rare gas atom complexes: CH₃⁺—Rg (Rg = He, Ne, Ar, Kr). J. Chem. Phys., (150)8:084306, 2019. [PUMA: chemie from:alexanderdenzel kaestner kästner meisner rauhut stuttgart theochem theoretische] URL

Guntram Rauhut, and Timothy Clark. High quality molecular electrostatic potentials from AM1 calculations. Journal of Molecular Graphics, (11)1:64, 1993. [PUMA: chemie from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Taras Petrenko, and Guntram Rauhut. A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃²B₁←X̃¹A₁Photoelectron Spectrum of Difluoromethane. J. Chem. Theory Comput., (13)11:5515–5527, November 2017. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Peter Botschwina, Rainer Oswald, and Guntram Rauhut. Explicitly correlated coupled cluster calculations for the propargyl cation (H₂C₃H⁺) and related species. Phys. Chem. Chem. Phys., (13)17:7921–7929, 2011. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Shampa Santra, Hermann Stoll, and Guntram Rauhut. Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol. Phys. Chem. Chem. Phys., (12)24:6345–6351, 2010. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Patrick Meier, Michael Neff, and Guntram Rauhut. Accurate vibrational frequencies of borane and its isotopologues. J. Chem. Theory Comput., (7)1:148–152, January 2011. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Guntram Rauhut, and Peter Pulay. Transferable scaling factors for density functional derived vibrational force fields. J. Phys. Chem., (99)10:3093–3100, 1995. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Guntram Rauhut, and Timothy Clark. Molecular orbital studies of electron-transfer reactions. J. Chem. Soc. Faraday Trans., (90)12:1783–1788, June 1994. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Benjamin Ziegler, and Guntram Rauhut. Rigorous use of symmetry within the construction of multidimensional potential energy surfaces. J. Chem. Phys., (149)16:164110, 2018. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Robert Polly, Bernd Schimmelpfennig, Mathias Flörsheimer, Klaus Kruse, Ahmed Abdelmonem, Reinhardt Klenze, Guntram Rauhut, and Thomas Fanghänel. Theoretical investigation of the water/corundum (0001) interface. J. Chem. Phys., (130)6:064702, February 2009. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Pawel M. Kozlowski, Guntram Rauhut, and Peter Pulay. Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results. J. Chem. Phys., (103)13:5650–5661, 1995. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Frank Eckert, Guntram Rauhut, Alan R. Katritzky, and Peter J. Steel. A theoretical and experimental study of the molecular rearrangement of 5-methyl-4-nitrobenzofuroxan. J. Am. Chem. Soc., (121)28:6700–6711, July 1999. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

S. Rajagopalan, T. Asthalter, V. Rabe, S. Laschat, G. Rauhut, and E. Roduner. Vibrational dynamics of a trinuclear oxo-bridged iron complex as studied by nuclear inelastic scattering, Mössbauer spectroscopy and DFT calculations. In Muller, H and Reissner, M and Steiner, W and Wiesinger, G (Eds.), J. Phys. Conf. Ser, (217)1:012030, 2010. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Timothy Clark, Guntram Rauhut, and Andreas Breindl. A Combined Semiempirical MO/Neural Net Technique for Estimating ¹³C Chemical Shifts. Mol. Model. Annu., (1)1:22–35, 1995. [PUMA: Shift, MO, Semiempirical theoretische stuttgart Chemical PM3, chemie from:alexanderdenzel rauhut AM1, Keywords:13C Net Neural theochem] URL