Publications

Suraj Mondal, Shuvankar Mandal, Luca Carrella, Arpita Jana, Michel Fleck, Andreas Köhn, Eva Rentschler, und Sasankasekhar Mohanta. A series of MIICuII3stars (M = Mn, Ni, Cu, Zn) exhibiting unusual magnetic properties. Inorg. Chem., (54)1:117–131, 2015. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Mathias Pabst, Bernd Lunkenheimer, und Andreas Köhn. The triplet excimer of naphthalene: A model system for triplet-triplet interactions and its spectral properties. J. Phys. Chem. C, (115)16:8335–8344, 2011. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Matthias Hanauer, und Andreas Köhn. Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory. J. Chem. Phys., (136)20:204107, 2012. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

D. Ambrosek, A. Köhn, J. Schulze, und O. Kühn. Quantum chemical parametrization and spectroscopic characterization of the frenkel exciton hamiltonian for a J-aggregate forming perylene bisimide dye. J. Phys. Chem. A, (116)46:11451–11458, 2012. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Claudia Roos, Andreas Köhn, Jürgen Gauss, und Gregor Diezemann. The temperature dependence of vibronic lineshapes: Linear electron-phonon coupling. J. Chem. Phys., (141)15:154110, 2014. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Wenlan Liu, Bernd Lunkenheimer, Volker Settels, Bernd Engels, Reinhold F. Fink, und Andreas Köhn. A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems. J. Chem. Phys., (143)8:84106, 2015. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Florian Weigend, Andreas Köhn, und Christof Hättig. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations. J. Chem. Phys., (116)8:3175–3183, 2002. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

A. Köhn, F. Weigend, und R. Ahlrichs. Theoretical study on clusters of magnesium. Phys. Chem. Chem. Phys., (3)5:711–719, 2001. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Bernd Lunkenheimer, und Andreas Köhn. Solvent effects on electronically excited states using the conductor-like screening model and the second-order correlated method ADC(2). J. Chem. Theory Comput., (9)2:977–994, 2013. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

László von Szentpály. Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energy. Journal of Molecular Modeling, (23)7:217, 01.07.2017. [PUMA: chemie imported from:alexanderdenzel laszlos theoretische stuttgart theochem szentpaly] URL

S. Álvarez-Barcia, J. R. Flores, und J Kästner. Tunneling Above the Crossover Temperature. J. Phys. Chem. A, (118):78, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. E. M. N. Klein, G. Knizia, B. Miehlich, J. Kästner, und B. Plietker. Fe or Fe–NO Catalysis? A Quantum Chemical Investigation of the ［Fe(CO)₃(NO)］⁻-Catalyzed Cloke—Wilson Rearrangement. Chem. Eur. J., (20):7254-7257, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, und P. E. Blöchl. Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory. J. Am. Chem. Soc., (129):2998, 2007. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

T. Lamberts, P. K. Samanta, A. Köhn, und J. Kästner. Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H₂O₂ → H₂O + OH. Phys. Chem. Chem. Phys., (18):33021-33030, 2016. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

C. Grebner, J. Kästner, W. Thiel, und B. Engels. A new Tabu-Search based algorithm for solvation of proteins. J. Chem. Theory Comput., (9):814, 2013. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

S. Roy, und J. Kästner. Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations. Angew. Chem. Int. Ed., (55)3:1168-1172, 2016. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. B. Rommel, und J. Kästner. The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations. J. Am. Chem. Soc., (133):10195, 2011. [PUMA: chemie imported kaestner from:alexanderdenzel kästner 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

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

J. Kästner, S. Thiel, H. M. Senn, P. Sherwood, und W. Thiel. Exploiting QM/MM Capabilities in Geometry Optimization: a Microiterative Approach Using Electrostatic Embedding. J. Chem. Theory Comput., (3):1064, 2007. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

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

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

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

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

Jan Meisner, und Johannes Kästner. Dual-Level Approach to Instanton Theory. J. Chem. Theory Comput., (14):1865-1872, 2018. [PUMA: chemie imported kaestner from:alexanderdenzel kästner meisner theoretische stuttgart theochem] URL

M. U. Bohner, J. Meisner, und J. Kästner. A Quadratically-Converging Nudged Elastic Band Optimizer. J. Chem. Theory Comput., (9):3498-3504, 2013. [PUMA: chemie imported kaestner from:alexanderdenzel kästner meisner 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

Peter J. Knowles, Klaus Stark, und Hans Joachim Werner. A full-CI study of the energetics of the reaction F + H₂ → HF⁺H. Chem. Phys. Lett., (185)5-6:555–561, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

P. Celani, H. Stoll, H. J. Werner, und P. J. Knowles. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer. Mol. Phys., (102)21-22:2369–2379, November 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Ricardo A. Mata, und Hans Joachim Werner. Calculation of smooth potential energy surfaces using local electron correlation methods. J. Chem. Phys., (125)182006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

K. R. Shamasundar, Gerald Knizia, und Hans Joachim Werner. A new internally contracted multi-reference configuration interaction method. J. Chem. Phys., (135)52011. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Nicholas C. Handy, Ross H. Nobes, und Hans Joachim Werner. The ethylene radical cation: Twisted or planar?. Chem. Phys. Lett., (110)5:459–463, Oktober 1984. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, und Pavel Rosmus. Theoretical dipole moment functions of the HF, HCl, and HBr molecules. J. Chem. Phys., (73)5:2319–2328, September 1980. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, Klaus Schulten, und Albert Weller. Electron transfer and spin exchange contributing to the magnetic field dependence of the primary photochemical reaction of bacterial photosynthesis. BBA - Bioenerg., (502)2:255–268, Mai 1978. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Moonbong Yang, Millard H Alexander, Hans Joachim Werner, und R J Bemish. Ab initio and scaled potential energy surfaces for Ar-C₂H₂: Comparison with scattering and spectroscopic experiments. J. Chem. Phys., (105)23:10462–10471, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

S. M. Miller, D. C. Clary, A. Kliesch, und H. J. Werner. Rotationally inelastic and bound state dynamics of h2-oh(X2it). Mol. Phys., (83)3:405–428, 1994. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

A. Spielfiedel, N. Feautrier, G. Chabaud, N. Feautrier, und H. J. Werner. The first dipole-allowed electronic transition 11Σ⁺u-X1Σ⁺gof CO₂. Chem. Phys. Lett., (216)1-2:162–166, 1993. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL