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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes. Chem. Sci., (9)5:1221–1230, February 2018. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
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
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
Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications. Chem. Phys., (380)1-3:1–8, February 2011. [PUMA: expansion,Potential theoretische stuttgart surface,Quantum-mechanical chemie energy from:alexanderdenzel dynamics rauhut wavepacket calculations,Many-coordinate Ab-initio theochem] URL
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