Publications

T. Lamberts, G. Fedoseev, J. Kästner, S. Ioppolo, und H. Linnartz. Importance of tunneling in H-abstraction reactions by OH radicals. The case of CH₄ + OH studied through isotope-substituted analogs. Astron. Astrophys., (599):A132, 2017. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Michael Neff, und Guntram Rauhut. 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

G. Rauhut. 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

Taras Petrenko, und Guntram Rauhut. 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

Taras Petrenko, und Guntram Rauhut. 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

Guntram Rauhut, und Hans Joachim Werner. 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

Guntram Rauhut, und Timothy Clark. 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

Guntram Rauhut. 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

P. P. Hallmen, G. Rauhut, H. Stoll, A. O. Mitrushchenkov, und J. Van Slageren. 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

J. Kästner, H. M. Senn, S. Thiel, N. Otte, und W. Thiel. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction. J. Chem. Theory Comput., (2):452, 2006. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Tülay Gündemir-Durmaz, Fabian Schmid, Yana El Baz, Annette Häusser, Carmen Schneider, Ursula Bilitewski, Guntram Rauhut, Delphine Garnier, Angelika Baro, und Sabine Laschat. 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

S. Metz, J. Kästner, A. A. Sokol, T. W. Keal, und P. Sherwood. ChemShell—a modular software package for QM/MM simulations. WIREs Comput. Mol. Sci., (4):101-110, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Wenlan Liu, Lars Müller, Shuangying Ma, Stephen Barlow, Seth R. Marder, Wolfgang Kowalsky, Andreas Köhn, und Robert Lovrincic. The Origin of the π-π Spacing Change upon Doping of Semiconducting Polymers. J. Phys. Chem. C, (122):27983-27990, 2018. [PUMA: chemie imported koehn köhn from:alexanderdenzel 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

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

Guntram Rauhut, Gerald Knizia, und Hans Joachim Werner. Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory. J. Chem. Phys., (130)5:054105, Februar 2009. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Florian Pfeiffer, Guntram Rauhut, David Feller, und Kirk A. Peterson. Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?. J. Chem. Phys., (138)4:044311, Januar 2013. [PUMA: chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem] URL

Guntram Rauhut. 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

P. Rosmus, P. Botschwina, H.‐J. Werner, V. Vaida, P. C. Engelking, und M. I. McCarthy. Theoretical A 1 A ‘ 2 – X¹ A 1 absorption and emission spectrum of ammonia. J. Chem. Phys., (86)12:6677–6692, 1987. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Paul J Miller, Steven A Rogers, Jörg Senekowitsch, Stephen V Oneil, Stephen R Leone, Hans-Joachim Werner, und Peter J Knowles. Multireference—configuration interaction (MRCI) calculations of ClO₂⁺ and experimental observation via electron impact ionization of H₂S. Int. J. Mass Spectrom. Ion Process., (100):505–519, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL