Publications of the Rauhut Group

Publications of the Rauhut Group

  1. 2024

    1. Strom, A. I., Muddasser, I., Rauhut, G., & Anderson, D. T. “Diborane anharmonic vibrational frequencies and Intensities: Experiment and theory.J. Mol. Spectrosc. 400, 111887 (2024)
    2. Schröder, B., & Rauhut, G. “From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra.J. Phys. Chem. Lett. 15, 3159–3169 (2024)
    3. Das, S., & Rauhut, G. “Rovibrational calculations without model Hamiltonians: The infrared and microwave spectra of thiopropynal.Int. J. Quant. Chem. 124, e27378 (2024)
    4. Zhu, B., Wang, M., Jiang, J., Jiang, N., Hong, J., Rauhut, G., Wang, G., Li, W., & Zeng, X. “Spectroscopic Identification and Photochemistry of Astrochemically Relevant Phosphorus-bearing Molecules O, C, N, P and 2O, C, N, P.Astrophys. J. 964, 182 (2024)
    5. Schneider, M., & Rauhut, G. “VSCF/VCI theory based on the Podolsky Hamiltonian.J. Chem. Phys. 160, 214118 (2024)
  2. 2023

    1. Tschöpe, M., & Rauhut, G. “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)
    2. De Vos, J., Schröder, B., & Rauhut, G. “Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue.Spectrochim. Acta A 123083 (2023)
    3. Zhu, B., Song, Y., Zhu, J., Rauhut, G., Jiang, J., & Zeng, X. “FP(mu-N)2S: A Sulfur-Pnictogen Four-Membered Ring with 6 pi Electrons.Chem. Eur. J. 29, e202300251 (2023)
    4. Jiang, J., Lu, B., Zhu, B., Li, X., Rauhut, G., & Zeng, X. “Hydrogen-Bonded $\pi$ Complexes between Phosphaethyne and Hydrogen Chloride.J. Phys. Chem. Lett. 14, 4327–4333 (2023)
    5. Shao, X., Wu, Z., Wang, L., Rauhut, G., & Zeng, X. “Identification and Photochemistry of the Mercaptomethyl Radical.J. Phys. Chem. Lett. 14, 10450–10456 (2023)
    6. Schneider, M., Born, D., Kästner, J., & Rauhut, G. “Positioning of grid points for spanning potential energy surfaces–How much effort is really needed?J. Chem. Phys. 158, 144118 (2023)
    7. Schneider, M., & Rauhut, G. “Quantum chemical rovibrational analysis of aminoborane and its isotopologues.J. Comput. Chem. 44, 298–306 (2023)
    8. Jiang, X., Wang, L. N., Rauhut, G., Li, X. L., Hong, J. L., Zhou, M. F., & Zeng, X. Q. “Spectroscopic characterization and photochemistry of HC3N- and CH3C3N-: implications for ion chemistry in Titan’s atmosphere.Mon. Not. R. Astron. Soc. 527, 8996–9003 (2023)
    9. Tschöpe, M., & Rauhut, G. “Spectroscopic Characterization of Diazophosphane - A Candidate for Astrophysical Observations.Astrophys. J. 949, 1 (2023)
    10. Lu, B., Wang, L., Jiang, X., Rauhut, G., & Zeng, X. “Spectroscopic Identification of Diphosphene HPPH and Isomeric Diphosphinyldene PPH2.Angew. Chem. Int. Ed. 62, e202217353 (2023)
  3. 2022

    1. Mathea, T., Lu, B., Zeng, X., Schröder, B., & Rauhut, G. “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)
    2. Mathea, T., Petrenko, T., & Rauhut, G. “Advances in vibrational configuration interaction theory - part 2: Fast screening of the correlation space.J. Comput. Chem. 43, 6–18 (2022)
    3. Schröder, B., & Rauhut, G. “Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI).J. Chem. Phys. 156, 174103 (2022)
    4. Tschöpe, M., & Rauhut, G. “Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations.J. Chem. Phys. 157, 234105 (2022)
    5. Dinu, D. F., Tschöpe, M., Schröder, B., Liedl, K. R., & Rauhut, G. “Determination of spectroscopic constants from rovibrational configuration interaction calculations.J. Chem. Phys. 157, 154107 (2022)
    6. Lu, B., Shao, X., Jiang, X., Wang, L., Xue, J., Rauhut, G., Tan, G., Fang, W., & Zeng, X. “Diazophosphane HPN2.J. Am. Chem. Soc. 144, 21853–21857 (2022)
    7. Erfort, S., Tschöpe, M., & Rauhut, G. “Efficient and automated quantum chemical calculation of rovibrational nonresonant Raman spectra.J. Chem. Phys. 156, 124102 (2022)
    8. Zhu, B., Jiang, J., Lu, B., Li, X., Jiang, X., Rauhut, G., & Zeng, X. “Phosphenic isocyanate (O2PNCO): gas-phase generation, characterization, and photodecomposition reactions.Chem. Commun. 58, 10703–10706 (2022)
    9. Kędziera, D., Rauhut, G., & Császár, A. G. “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, 12176–12195 (2022)
    10. Schröder, B., & Rauhut, G. “Vibrational configuration interaction theory.” In J. M. Bowman (Ed.), Vibrational Dynamics of Molecules (pp. 1–40). Singapore: World Scientific (2022)
  4. 2021

    1. Mathea, T., & Rauhut, G. “Advances in vibrational configuration interaction theory - part 1: Efficient calculation of vibrational angular momentum terms.J. Comput. Chem. 42, 2321–2333 (2021)
    2. Tschöpe, M., Schröder, B., Erfort, S., & Rauhut, G. “High-Level Rovibrational Calculations on Ketenimine.Front. Chem. 8, 623641 (2021)
    3. Schröder, B., & Rauhut, G. “Incremental vibrational configuration interaction theory, iVCI: Implementation and benchmark calculations.J. Chem. Phys. 154, 124114 (2021)
    4. Rauhut, G., & Schwerdtfeger, P. “Parity-violation effects in the vibrational spectra of CHFClBr and CDFClBr.Phys. Rev. A 103, 042819 (2021)
    5. Lu, B., Wu, Z., Wang, L., Zhu, B., Rauhut, G., & Zeng, X. “The simplest alkynyl thiocyanate HCCSCN and its isomers.Chem. Commun. 57, 3343–3346 (2021)
    6. Mathea, T., Petrenko, T., & Rauhut, G. “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, 990–998 (2021)
    7. Qian, W., Lu, B., Tan, G., Rauhut, G., Grützmacher, H., & Zeng, X. “Vibrational spectrum and photochemistry of phosphaketene HPCO.Phys. Chem. Chem. Phys. 23, 19237–19243 (2021)
  5. 2020

    1. Erfort, S., Tschöpe, M., Rauhut, G., Zeng, X., & Tew, D. P. “Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis–trans isomerization of HOPO.J. Chem. Phys. 152, 174306 (2020)
    2. Petrenko, T., & Rauhut, G. “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, 114109 (2020)
    3. Mathea, T., & Rauhut, G. “Assignment of vibrational states within configuration interaction calculations.J. Chem. Phys. 152, 194112 (2020)
    4. Qian, W., Chu, X., Song, C., Wu, Z., Jiao, M., Liu, H., Zou, B., Rauhut, G., Tew, D. P., Wang, L., & Zeng, X. “Hydrogen-Atom Tunneling in Metaphosphorous Acid.Chem. Eur. J. 26, 8205–8209 (2020)
    5. Petrenko, T. T., & Rauhut, G. “Modal optimisation within the time-independent eigenstate-free Raman wavefunction formalism.Mol. Phys. 118, e1643047 (2020)
    6. Dinu, D. F., Ziegler, B., Podewitz, M., Liedl, K. R., Loerting, T., Grothe, H., & Rauhut, G. “The interplay of VSCF/VCI calculations and matrix-isolation IR spectroscopy – Mid infrared spectrum of CH3CH2F and CD3CD2F.J. Mol. Spectrosc. 367, 111224 (2020)
    7. Werner, H.-J., Knowles, P. J., Manby, F. R., Black, J. A., Doll, K., Heßelmann, A., Kats, D., Köhn, A., Korona, T., Kreplin, D. A., Ma, Q., Miller, T. F., Mitrushchenkov, A., Peterson, K. A., Polyak, I., Rauhut, G., & Sibaev, M. “The Molpro quantum chemistry package.J. Chem. Phys. 152, 144107 (2020)
    8. Chu, X., Qian, W., Lu, B., Wang, L., Qin, J., Li, J., Rauhut, G., Trabelsi, T., Francisco, J. S., & Zeng, X. “The Triplet Hydroxyl Radical Complex of Phosphorus Monoxide.Angew. Chem. Int. Ed. 59, 21949–21953 (2020)
    9. Erfort, S., Tschöpe, M., & Rauhut, G. “Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules.J. Chem. Phys. 152, 244104 (2020)
  6. 2019

    1. Ziegler, B., & Rauhut, G. “Accurate Vibrational Configuration Interaction Calculations on Diborane and Its Isotopologues.J. Phys. Chem. A 123, 3367–3373 (2019)
    2. Ziegler, B., & Rauhut, G. “Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules.J. Chem. Theory Comput. 15, 4187–4196 (2019)
    3. Zhao, X., Chu, X., Rauhut, G., Chen, C., Song, C., Lu, B., & Zeng, X. “Phosphorus Analogues of Methyl Nitrite and Nitromethane: CH₃OPO and CH₃PO₂.Angew. Chem. Int. Ed. 58, 12164–12169 (2019)
    4. Qin, Y., Lu, B., Rauhut, G., Hagedorn, M., Banert, K., Song, C., Chu, X., Wang, L., & Zeng, X. “The Simplest, Isolable, Alkynyl Isocyanate HC≡CNCO: Synthesis and Characterization.Angew. Chem. Int. Ed. 58, 17277–17281 (2019)
    5. Hallmen, P. P., Werner, H.-J., Kats, D., Lenz, S., Rauhut, G., Stoll, H., & van Slageren, J. “Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes.Phys. Chem. Chem. Phys. 21, 9769–9778 (2019)
    6. Meisner, J., Hallmen, P. P., Kästner, J., & Rauhut, G. “Vibrational analysis of methyl cation—Rare gas atom complexes: CH₃+—Rg (Rg = He, Ne, Ar, Kr).J. Chem. Phys. 150, 084306 (2019)
    7. Ziegler, B., & Rauhut, G. “Vibrational analysis of nitrosamine, a molecule with an almost constant potential along the inversion coordinate.Mol. Phys. 117, 1741–1745 (2019)
  7. 2018

    1. Hallmen, P. P., Rauhut, G., Stoll, H., Mitrushchenkov, A. O., & Van Slageren, J. “Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory.J. Chem. Theory Comput. 14, 3998–4009 (2018)
    2. Zhang, P., Perfetti, M., Kern, M., Hallmen, P. P., Ungur, L., Lenz, S., Ringenberg, M. R., Frey, W., Stoll, H., Rauhut, G., & Van Slageren, J. “Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes.Chem. Sci. 9, 1221–1230 (2018)
    3. Petrenko, T., & Rauhut, G. “Refined analysis of the X̃2A₂←X̃1A₁ photoelectron spectrum of furan.J. Chem. Phys. 148, 054306 (2018)
    4. Ziegler, B., & Rauhut, G. “Rigorous use of symmetry within the construction of multidimensional potential energy surfaces.J. Chem. Phys. 149, 164110 (2018)
  8. 2017

    1. Petrenko, T., & Rauhut, G. “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, 5515–5527 (2017)
    2. Petrenko, T., & Rauhut, G. “A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems.J. Chem. Phys. 146, 124101 (2017)
    3. Hallmen, P. P., Köppl, C., Rauhut, G., Stoll, H., & Van Slageren, J. “Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes.J. Chem. Phys. 147, 164101 (2017)
  9. 2016

    1. Ziegler, B., & Rauhut, G. “Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions.J. Chem. Phys. 144, 114114 (2016)
    2. Liu, Q., Li, H., Wu, Z., Li, D., Beckers, H., Rauhut, G., & Zeng, X. “Photolysis of Carbonyl Diisocyanate: Generation of Isocyanatocarbonyl Nitrene and Diazomethanone.Chem. - An Asian J. 11, 2953–2959 (2016)
    3. Ostrowski, L., Ziegler, B., & Rauhut, G. “Tensor decomposition in potential energy surface representations.J. Chem. Phys. 145, 104103 (2016)
    4. Gündemir-Durmaz, T., Schmid, F., El Baz, Y., Häusser, A., Schneider, C., Bilitewski, U., Rauhut, G., Garnier, D., Baro, A., & Laschat, S. “Truncated borrelidin analogues: Synthesis by sequential cross metathesis/olefination for the southern fragment and biological evaluation.Org. Biomol. Chem. 14, 8261–8269 (2016)
  10. 2015

    1. Rauhut, G. “Anharmonic Franck-Condon Factors for the X̃2B₁ ← X̃1A₁ Photoionization of Ketene.J. Phys. Chem. A 119, 10264–10271 (2015)
    2. Meier, P., & Rauhut, G. “Comparison of methods for calculating Franck-Condon factors beyond the harmonic approximation: How important are Duschinsky rotations?Mol. Phys. 113, 3859–3873 (2015)
    3. Ramakrishnan, R., & Rauhut, G. “Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behavior, and approximations.J. Chem. Phys. 142, 154118 (2015)
    4. Petrenko, T., & Rauhut, G. “Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation.J. Chem. Phys. 143, 234106 (2015)
    5. Meier, P., Oschetzki, D., Pfeiffer, F., & Rauhut, G. “Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches.J. Chem. Phys. 143, 244111 (2015)
  11. 2014

    1. Pfeiffer, F., & Rauhut, G. “Multi-reference vibration correlation methods.J. Chem. Phys. 140, 064110 (2014)
    2. Oschetzki, D., & Rauhut, G. “Pushing the limits in accurate vibrational structure calculations: Anharmonic frequencies of lithium fluoride clusters (LiF)ₙ, n = 2-10.Phys. Chem. Chem. Phys. 16, 16426–16435 (2014)
    3. Neff, M., & Rauhut, G. “Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates.Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 119, 100–106 (2014)
    4. Meier, P., Oschetzki, D., Berger, R., & Rauhut, G. “Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations.J. Chem. Phys. 140, 184111 (2014)
    5. Perrin, A., Flores Antognini, A., Zeng, X., Beckers, H., Willner, H., & Rauhut, G. “Vibrational spectrum and gas-phase structure of disulfur dinitride (S₂N₂).Chem. - A Eur. J. 20, 10323–10331 (2014)
  12. 2013

    1. Pfeiffer, F., Rauhut, G., Feller, D., & Peterson, K. A. “Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?J. Chem. Phys. 138, 044311 (2013)
    2. Oschetzki, D., Zeng, X., Beckers, H., Banert, K., & Rauhut, G. “Azidoacetylene-interpretation of gas phase infrared spectra based on high-level vibrational configuration interaction calculations.Phys. Chem. Chem. Phys. 15, 6719–6725 (2013)
    3. Neff, M., Oschetzki, D., Yudin, Y., Dorozhko, Y., Currle-Linde, N., Resch, M., & Rauhut, G. “Efficient Calculation of Multi-dimensional Potential Energy Surfaces of Molecules and Molecular Clusters.” In Nagel, WE and Kroner, DH and Resch, MM (Ed.), High Perform. Comput. Sci. Eng. ‘13 (pp. 219–230) (2013)
    4. Dienberg, L., Haug, J., Rauhut, G., & Roduner, E. “Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes.Phys. Chem. Chem. Phys. 15, 5836–5843 (2013)
    5. Meier, P., Bellchambers, G., Klepp, J., Manby, F. R., & Rauhut, G. “Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris-Foulkes method.Phys. Chem. Chem. Phys. 15, 10233–10240 (2013)
  13. 2012

    1. Meier, P., Broghammer, F., Latendorf, K., Rauhut, G., & Peters, R. “Cooperative Al(salen)-pyridinium catalysts for the asymmetric synthesis of trans-configured β-lactones by [2+2]-cyclocondensation of acylbromides and aldehydes: Investigation of pyridinium substituent effects.Molecules 17, 7121–7150 (2012)
    2. Banert, K., Berndt, C., Hagedorn, M., Liu, H., Anacker, T., Friedrich, J., & Rauhut, G. “Experimental and theoretical studies on the synthesis, spectroscopic data, and reactions of formyl azide.Angew. Chemie - Int. Ed. 51, 4718–4721 (2012)
    3. Oschetzki, D., Neff, M., Meier, P., Pfeiffer, F., & Rauhut, G. “Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation.Croat. Chem. Acta 85, 379–390 (2012)
  14. 2011

    1. Meier, P., Neff, M., & Rauhut, G. “Accurate vibrational frequencies of borane and its isotopologues.J. Chem. Theory Comput. 7, 148–152 (2011)
    2. Pfeiffer, F., & Rauhut, G. “Anharmonic frequencies of CX₂Y₂(X, Y = O, N, F, H, D) isomers and related systems obtained from vibrational multiconfiguration self-consistent field theory.J. Phys. Chem. A 115, 11050–11056 (2011)
    3. Rodriguez-Betancourtt, V. M., Quezada-Navarro, V. M., Neff, M., & Rauhut, G. “Anharmonic frequencies of [F, C, N, X] isomers (X = O, S) obtained from explicitly correlated coupled-cluster calculations.Chem. Phys. 387, 1–4 (2011)
    4. Theurer, M., El Baz, Y., Koschorreck, K., Urlacher, V. B., Rauhut, G., Baro, A., & Laschat, S. “Chemoenzymatic synthesis of the C3-C11-fragment of borrelidin.European J. Org. Chem. 4241–4249 (2011)
    5. Heislbetz, S., Pfeiffer, F., & Rauhut, G. “Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds.J. Chem. Phys. 134, 204108 (2011)
    6. Neff, M., Hrenar, T., Oschetzki, D., & Rauhut, G. “Convergence of vibrational angular momentum terms within the Watson Hamiltonian.J. Chem. Phys. 134, 064105 (2011)
    7. Botschwina, P., Oswald, R., & Rauhut, G. “Explicitly correlated coupled cluster calculations for the propargyl cation (H₂C₃H+) and related species.Phys. Chem. Chem. Phys. 13, 7921–7929 (2011)
    8. Sielk, J., Von Horsten, H. F., Hartke, B., & Rauhut, G. “Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications.Chem. Phys. 380, 1–8 (2011)
  15. 2010

    1. Huh, J., Neff, M., Rauhut, G., & Berger, R. “Franck-Condon profiles in photodetachment-photoelectron spectra of HS₂ and DS₂ based on vibrational configuration interaction wavefunctions.Mol. Phys. 108, 409–423 (2010)
    2. Knowles, P. J., Rauhut, G., & Stoll, H. “Hans-Joachim Werner.Mol. Phys. 108, 221–222 (2010)
    3. Thierfelder, C., Rauhut, G., & Schwerdtfeger, P. “Relativistic coupled-cluster study of the parity-violation energy shift of CHFClBr.Phys. Rev. A - At. Mol. Opt. Phys. 81, 032513 (2010)
    4. Santra, S., Stoll, H., & Rauhut, G. “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, 6345–6351 (2010)
    5. Rajagopalan, S., Asthalter, T., Rabe, V., Laschat, S., Rauhut, G., & Roduner, E. “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 (Ed.), J. Phys. Conf. Ser (Vol. 217, p. 012030) (2010)
    6. Heislbetz, S., & Rauhut, G. “Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations.J. Chem. Phys. 132, 124102 (2010)
  16. 2009

    1. Rauhut, G., Knizia, G., & Werner, H. J. “Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory.J. Chem. Phys. 130, 054105 (2009)
    2. Archipov, T., Santra, S., Ene, A. B., Stoll, H., Rauhut, G., & Roduner, E. “Adsorption of benzene to copper in CuHY zeolite.J. Phys. Chem. C 113, 4107–4116 (2009)
    3. Santra, S., Archipov, T., Ene, A. B., Komnik, H., Stoll, H., Roduner, E., & Rauhut, G. “Adsorption of dioxygen to copper in CuHY zeolite.Phys. Chem. Chem. Phys. 11, 8855–8866 (2009)
    4. Neff, M., & Rauhut, G. “Erratum: Toward large scale vibrational configuration interaction calculations (Journal of Chemical Physics (2009) 131 (124129)).J. Chem. Phys. 131, 229901 (2009)
    5. Rauhut, G., & Hartke, B. “Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra.J. Chem. Phys. 131, 014108 (2009)
    6. Polly, R., Schimmelpfennig, B., Flörsheimer, M., Kruse, K., Abdelmonem, A., Klenze, R., Rauhut, G., & Fanghänel, T. “Theoretical investigation of the water/corundum (0001) interface.J. Chem. Phys. 130, 064702 (2009)
    7. Neff, M., & Rauhut, G. “Toward large scale vibrational configuration interaction calculations.J. Chem. Phys. 131, 124129 (2009)
  17. 2008

    1. Rauhut, G., & Hrenar, T. “A combined variational and perturbational study on the vibrational spectrum of P₂F₄.Chem. Phys. 346, 160–166 (2008)
  18. 2007

    1. Hrenar, T., Werner, H. J., & Rauhut, G. “Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods.J. Chem. Phys. 126, 134108 (2007)
    2. Rauhut, G. “Configuration selection as a route towards efficient vibrational configuration interaction calculations.J. Chem. Phys. 127, 184109 (2007)
    3. Heislbetz, S., Schwerdtfeger, P., & Rauhut, G. “Vibrational spectra obtained from high quality potential energy surfaces spanned by low level normal coordinates: Application to CHFClI and CDFClI.Mol. Phys. 105, 1385–1394 (2007)
  19. 2006

    1. Schweiger, S., & Rauhut, G. “Double proton transfer reactions with plateau-like transition state regions: Pyrazole-trifluoroacetic acid clusters.J. Phys. Chem. A 110, 2816–2820 (2006)
    2. Von Horsten, H. F., Rauhut, G., & Hartke, B. “Fingerprints of delocalized transition states in quantum dynamics.J. Phys. Chem. A 110, 13014–13021 (2006)
    3. Hrenar, T., Rauhut, G., & Werner, H. J. “Impact of local and density fitting approximations on harmonic vibrational frequencies.J. Phys. Chem. A 110, 2060–2064 (2006)
    4. Rauhut, G., Barone, V., & Schwerdtfeger, P. “Vibrational analyses for CHFCIBr and CDFCIBr based on high level ab initio calculations.J. Chem. Phys. 125, 054308 (2006)
  20. 2005

    1. Schweiger, S., Hartke, B., & Rauhut, G. “Double proton transfer reactions at the transition from a concerted to a stepwise mechanism: A comparative ab initio study.Phys. Chem. Chem. Phys. 7, 493–500 (2005)
    2. Figgen, D., Rauhut, G., Dolg, M., & Stoll, H. “Energy-consistent pseudopotentials for group 11 and 12 atoms: Adjustment to multi-configuration Dirac-Hartree-Fock data.Chem. Phys. 311, 227–244 (2005)
    3. Pflüger, K., Paulus, M., Jagiella, S., Burkert, T., & Rauhut, G. “Multi-level vibrational SCF calculations and FTIR measurements on furazan.Theor. Chem. Acc. 114, 327–332 (2005)
    4. Hrenar, T., Werner, H. J., & Rauhut, G. “Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides.Phys. Chem. Chem. Phys. 7, 3123–3125 (2005)
  21. 2004

    1. Schweiger, S., Hartke, B., & Rauhut, G. “Analysis and dynamics of unusual double proton transfer reactions based on the reaction path Hamiltonian.Phys. Chem. Chem. Phys. 6, 3341–3349 (2004)
    2. Rauhut, G. “Efficient calculation of potential energy surfaces for the generation of vibrational wave functions.J. Chem. Phys. 121, 9313–9322 (2004)
    3. Kluner, T., & Rauhut, G. “Theoretical chemistry 2003.Nachr. Chem. 52, 313–316 (2004)
  22. 2003

    1. Nilsson Lill, S. O., Rauhut, G., & Anders, E. “Chemical reactivity controlled by negative hyperconjugation: A theoretical study.Chem. - A Eur. J. 9, 3143–3153 (2003)
    2. Hübner, G., Rauhut, G., Stoll, H., & Roduner, E. “Ethyne Adsorbed on CuNaY Zeolite:  FTIR Spectra and Quantum Chemical Calculations.J. Phys. Chem. B 107, 8568–8573 (2003)
    3. Himmel, H. J., Konrad, S., Friedrichsen, W., & Rauhut, G. “First identification of an aliphatic cis-α,β-dinitroso compound: A combined experimental and quantum chemical study.J. Phys. Chem. A 107, 6731–6737 (2003)
    4. Rauhut, G. “Modulation of reaction barriers by generating reactive intermediates: Double proton transfer reactions.Phys. Chem. Chem. Phys. 5, 791–800 (2003)
    5. Schweiger, S., & Rauhut, G. “Plateau Reactions: Double Proton-Transfer Processes with Structureless Transition States.J. Phys. Chem. A 107, 9668–9678 (2003)
    6. Rauhut, G., & Werner, H. J. “The vibrational spectra of furoxan and dichlorofuroxan: A comparative theoretical study using density functional theory and local electron correlation methods.Phys. Chem. Chem. Phys. 5, 2001–2008 (2003)
  23. 2002

    1. Magnko, L., Schweizer, M., Rauhut, G., Schütz, M., Stoll, H., & Werner, H. J. “A comparison of metallophilic attraction in (X-M-PH₃)₂(M = Cu, Ag, Au; X = H, Cl).Phys. Chem. Chem. Phys. 4, 1006–1013 (2002)
    2. Winter, R. F., & Rauhut, G. “Computational studies on 3-aza-Cope rearrangements: Protonation-induced switch of mechanism in the reaction of vinylpropargylamine.Chem. - A Eur. J. 8, 641–649 (2002)
    3. Hübner, G., Rauhut, G., Stoll, H., & Roduner, E. “FTIR measurements and quantum chemical calculations of ethylene adsorbed on CuNaY.Phys. Chem. Chem. Phys. 4, 3112–3121 (2002)
    4. Figgen, D., Metz, B., Stoll, H., & Rauhut, G. “Transferable scaling factors for vibrational force fields of halogenated molecules based on energy-consistent pseudopotentials.J. Phys. Chem. A 106, 6810–6816 (2002)
    5. Gastilovich, E. A., Serov, S. A., Korol’kova, N. V., Klimenko, V. G., & Rauhut, G. “Vibronic-spin-orbit coupling in 1,3,6,8-tetrachlorodibenzo-p-dioxin.Opt. Spectrosc. 92, 524–531 (2002)
  24. 2001

    1. Rauhut, G., & Werner, H. J. “Analytical energy gradients for local coupled-cluster methods.Phys. Chem. Chem. Phys. 3, 4853–4862 (2001)
    2. Gastilovich, E. A., Klimenko, V. G., Korol’kova, N. V., & Rauhut, G. “Excited electronic states and effect of vibronic-spin-orbit coupling on the radiative deactivation of the lowest triplet states of dioxins.Chem. Phys. 270, 41–54 (2001)
    3. Rauhut, G. “Recent advances in computing heteroatom-rich five- and six-membered ring systems.” In Katritzky, AR (Ed.), Adv. Heterocycl. Chem (Vol. 81, pp. 1–105) (2001)
    4. Rauhut, G. “Theoretical prediction of a base-catalyzed bicyclic Boulton-Katritzky rearrangement.J. Org. Chem. 66, 5444–5448 (2001)
    5. Stevens, J., Schweizer, M., & Rauhut, G. “Toward an understanding of the furoxan-dinitrosoethylene equilibrium.J. Am. Chem. Soc. 123, 7326–7333 (2001)
  25. 2000

    1. Rauhut, G., & Eckert, F. “Quantum chemical studies on heterocyclic rearrangements in benzofuroxans: Reaction paths, vibrational spectra, and rate constants.” In Krause, E and Jager, W (Ed.), HIGH Perform. Comput. Sci. Eng. `99 (pp. 183–193). High Performance Comp Ctr Stuttgart (2000)
  26. 1999

    1. Rauhut, G., & Eckert, F. “A computational study on the mechanism and kinetics of the pyrolysis of 2-nitrophenyl azide.J. Phys. Chem. A 103, 9086–9092 (1999)
    2. Eckert, F., Rauhut, G., Katritzky, A. R., & Steel, P. J. “A theoretical and experimental study of the molecular rearrangement of 5-methyl-4-nitrobenzofuroxan.J. Am. Chem. Soc. 121, 6700–6711 (1999)
    3. Rauhut, G., El Azhary, A., Eckert, F., Schumann, U., & Werner, H. J. “Impact of local approximations on MP2 vibrational frequencies.Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 55, 647–658 (1999)
    4. Rauhut, G., & Eckert, F. “Quantum chemical studies on the reactivity of electron-rich heterocycles: Benzofuroxans.Sci. Prog. 82, 209–231 (1999)
  27. 1998

    1. Eckert, F., & Rauhut, G. “A computational study on the reaction mechanism of the Boulton-Katritzky rearrangement.J. Am. Chem. Soc. 120, 13478–13484 (1998)
    2. El Azhary, A., Rauhut, G., Pulay, P., & Werner, H. J. “Analytical energy gradients for local second-order Møller-Plesset perturbation theory.J. Chem. Phys. 108, 5185–5193 (1998)
    3. Rauhut, G., Pulay, P., & Werner, H. J. “Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations.J. Comput. Chem. 19, 1241–1254 (1998)
    4. Schütz, M., Rauhut, G., & Werner, H.-J. “Local Treatment of Electron Correlation in Molecular Clusters:  Structures and Stabilities of (H₂O)ₙ , n = 2−4.J. Phys. Chem. A 102, 5997–6003 (1998)
  28. 1997

    1. Rauhut, G., Jarzfcki, A. A., & Pulay, P. “Density functional based vibrational study of conformational isomers: molecular rearrangement of benzofuroxan.J. Comput. Chem. 18, 489–500 (1997)
  29. 1996

    1. Rauhut, G. “Combined ab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide.J. Comput. Chem. 17, 1848–1856 (1996)
    2. Rauhut, G., Puyear, S., Wolinski, K., & Pulay, P. “Comparison of nmr shieldings calculated from hartree-fock and density functional wave functions using gauge-including atomic orbitals.J. Phys. Chem. 100, 6310–6316 (1996)
    3. Rauhut, G., & Pulay, P. “Considerations regarding the local treatment of Laplace transform MPPT.Chem. Phys. Lett. 248, 223–227 (1996)
  30. 1995

    1. Clark, T., Rauhut, G., & Breindl, A. “A Combined Semiempirical MO/Neural Net Technique for Estimating 13C Chemical Shifts.Mol. Model. Annu. 1, 22–35 (1995)
    2. Grampp, G., & Rauhut, G. “Experimental and theoretical estimations of the solvent independence of the electronic coupling matrix element for an organic homogeneous electron self-exchange reaction.J. Phys. Chem. 99, 1815–1817 (1995)
    3. Rauhut, G., & Pulay, P. “Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins.J. Am. Chem. Soc. 117, 4167–4172 (1995)
    4. Rauhut, G., Boughton, J. W., & Pulay, P. “Modeling localized electron pair correlation energies.J. Chem. Phys. 103, 5662–5673 (1995)
    5. Kozlowski, P. M., Rauhut, G., & Pulay, P. “Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results.J. Chem. Phys. 103, 5650–5661 (1995)
    6. Rauhut, G., & Pulay, P. “Transferable scaling factors for density functional derived vibrational force fields.J. Phys. Chem. 99, 3093–3100 (1995)
  31. 1994

    1. Rauhut, G., & Clark, T. “Molecular orbital studies of electron-transfer reactions.J. Chem. Soc. Faraday Trans. 90, 1783–1788 (1994)
    2. Beck, B., Rauhut, G., & Clark, T. “The natural atomic orbital point charge model for PM3: Multipole moments and molecular electrostatic potentials.J. Comput. Chem. 15, 1064–1073 (1994)
  32. 1993

    1. Rauhut, G., Clark, T., & Steinke, T. “A Numerical Self-Consistent Reaction Field (SCRF) Model for Ground and Excited States in NDDO-Based Methods.J. Am. Chem. Soc. 115, 9174–9181 (1993)
    2. Rauhut, G., & Clark, T. “Electron-Transfer Reactions: AM1 and ab Initio Studies on Self-Exchange in p-Diaminobenzene Systems.J. Am. Chem. Soc. 115, 9127–9135 (1993)
    3. Rauhut, G., & Clark, T. “High quality molecular electrostatic potentials from AM1 calculations.Journal of Molecular Graphics 11, 64 (1993)
    4. Rauhut, G., & Clark, T. “Multicenter point charge model for high‐quality molecular electrostatic potentials from AM1 calculations.J. Comput. Chem. 14, 503–509 (1993)
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