Publications

Peng Zhang, Mauro Perfetti, Michal Kern, Philipp P. Hallmen, Liviu Ungur, Samuel Lenz, Mark R. Ringenberg, Wolfgang Frey, Hermann Stoll, Guntram Rauhut, und Joris Van Slageren. Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes. Chem. Sci., (9)5:1221–1230, Februar 2018. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Hermann Frank Von Horsten, Guntram Rauhut, und Bernd Hartke. Fingerprints of delocalized transition states in quantum dynamics. J. Phys. Chem. A, (110)48:13014–13021, 2006. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Benjamin Ziegler, und Guntram Rauhut. Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions. J. Chem. Phys., (144)11:114114, 2016. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Jan Sielk, H. Frank Von Horsten, Bernd Hartke, und Guntram Rauhut. Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications. Chem. Phys., (380)1-3:1–8, Februar 2011. [PUMA: expansion,Potential theoretische stuttgart surface,Quantum-mechanical chemie energy from:alexanderdenzel dynamics rauhut wavepacket calculations,Many-coordinate Ab-initio theochem] URL

Qifan Liu, Hongmin Li, Zhuang Wu, Dingqing Li, Helmut Beckers, Guntram Rauhut, und Xiaoqing Zeng. Photolysis of Carbonyl Diisocyanate: Generation of Isocyanatocarbonyl Nitrene and Diazomethanone. Chem. - An Asian J., (11)20:2953–2959, 2016. [PUMA: chemie from:alexanderdenzel rauhut IR theoretische stuttgart spectroscopy,matrices,nitrenes,photochemistry,reactive theochem intermediates] URL

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

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

Benjamin Ziegler, und 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, und Thomas Fanghänel. Theoretical investigation of the water/corundum (0001) interface. J. Chem. Phys., (130)6:064702, Februar 2009. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Pawel M. Kozlowski, Guntram Rauhut, und 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, und 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, Juli 1999. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

S. Rajagopalan, T. Asthalter, V. Rabe, S. Laschat, G. Rauhut, und 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 (Hrsg.), J. Phys. Conf. Ser, (217)1:012030, 2010. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Timothy Clark, Guntram Rauhut, und 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

Guntram Rauhut, Adel El Azhary, Frank Eckert, Udo Schumann, und Hans Joachim Werner. Impact of local approximations on MP2 vibrational frequencies. Spectrochim. Acta - Part A Mol. Biomol. Spectrosc., (55)3:647–658, 1999. [PUMA: chemie vibrational from:alexanderdenzel frequencies,LMP2,MP2 rauhut Equilibrium theoretische structures,Harmonic stuttgart theochem] URL

Guntram Rauhut, und 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

Jan Meisner, Philipp P. Hallmen, Johannes Kästner, und 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