Franck-Condon profiles in photodetachment-photoelectron spectra of HS₂⁻ and DS₂⁻ based on vibrational configuration interaction wavefunctions. Mol. Phys., (108)3-4:409–423, 2010. [PUMA: chemie CCSD(T)-F12,Franck-Condon,HS₂,Photodetachment-photoelectron from:alexanderdenzel rauhut theoretische stuttgart spectra,VSCF/VCI theochem] URL
Refined analysis of the X̃²A₂←X̃¹A₁ photoelectron spectrum of furan. J. Chem. Phys., (148)5:054306, February 2018. [PUMA: cluster spectra,potential functions eigenfunctions,organic calculations,eigenvalues theoretische stuttgart compounds,photoelectron surfaces,vibronic chemie energy states,wave from:alexanderdenzel rauhut and Franck-Condon factors,coupled theochem] URL
Erratum: Toward large scale vibrational configuration interaction calculations (Journal of Chemical Physics (2009) 131 (124129)). J. Chem. Phys., (131)22:229901, 2009. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
Theoretical prediction of a base-catalyzed bicyclic Boulton-Katritzky rearrangement. J. Org. Chem., (66)16:5444–5448, August 2001. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems. J. Chem. Phys., (146)12:124101, 2017. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation. J. Chem. Phys., (143)23:234106, 2015. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
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)10:2001–2008, 2003. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
Multicenter point charge model for high‐quality molecular electrostatic potentials from AM1 calculations. J. Comput. Chem., (14)5:503–509, 1993. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
Efficient calculation of potential energy surfaces for the generation of vibrational wave functions. J. Chem. Phys., (121)19:9313–9322, November 2004. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations. J. Comput. Chem., (19)11:1241–1254, August 1998. [PUMA: chemie from:alexanderdenzel transformation,Low-order rauhut calculations theoretische stuttgart Integral Møller-Plesset theochem scaling,Second-order] URL
Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory. J. Chem. Theory Comput., (14)8:3998–4009, August 2018. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
Anharmonic frequencies of ［F, C, N, X］ isomers (X = O, S) obtained from explicitly correlated coupled-cluster calculations. Chem. Phys., (387)1-3:1–4, August 2011. [PUMA: configuration theoretische stuttgart calculations,FNCO coupled-cluster chemie isomers,Vibrational from:alexanderdenzel frequencies,Explicitly rauhut calculations Anharmonic interaction theochem] URL
Truncated borrelidin analogues: Synthesis by sequential cross metathesis/olefination for the southern fragment and biological evaluation. Org. Biomol. Chem., (14)35:8261–8269, September 2016. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
Density functional based vibrational study of conformational isomers: molecular rearrangement of benzofuroxan. J. Comput. Chem., (18)4:489–500, 1997. [PUMA: chemie Benzofuroxan,Density (DFT),Nitrosobenzene,Orf/io-dinitrosobenzene,Tautomerism,Vibrational functional from:alexanderdenzel rauhut theoretische stuttgart spectra theochem theory] URL
Chemoenzymatic synthesis of the C3-C11-fragment of borrelidin. European J. Org. Chem., 22:4241–4249, August 2011. [PUMA: chemie products,Polyketides,Total Biocatalysis,Computational chemistry,Natural from:alexanderdenzel rauhut synthesis 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
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
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory. J. Chem. Phys., (130)5:054105, February 2009. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?. J. Chem. Phys., (138)4:044311, January 2013. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL
Modulation of reaction barriers by generating reactive intermediates: Double proton transfer reactions. Phys. Chem. Chem. Phys., (5)5:791–800, 2003. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL