Direct to:


Faculty of Chemistry


ECP Pseudopotentials


PES Database

Journal of Chemical Physics

Molecular Physics

Journal of Chemical Theory and Computation

Deutsche Forschungsgem. DFG

University Library


Excellence Initiative



Click here for publications of Prof. Dr. Hans-Joachim Werner

Click here for publications of Prof. Dr. Andreas Köhn

Click here for publications of Prof. Dr. Johannes Kästner

Click here for publications of apl. Prof. Dr. Guntram Rauhut

Click here for publications of apl. Prof. Dr. Hermann Stoll (pdf version)

Click here for publications of Prof. Dr. László von Szentpály

Go to older publications



“Atom Tunneling in the Water Formation Reaction H2 + OH → H2O + H on an Ice Surface Jan Meisner, Thanja Lamberts,ACS Earth Space Chem., 1 (7), 399–410 (2017)

Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction” Thanja LambertsAstrophys. J., 846, 43 (2017)

Comparison of Classical Reaction Paths and Tunneling Paths studied with the Semiclassical Instanton Theory” Jan Meisner, Phys. Chem. Chem. Phys., 19, 2308523094 (2017)

Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD) Max Schwilk, and Qianli Ma, Christoph, Köppl, Hans-Joachim Werner, J. Chem. Theory Comput., 13, 3650–3675 (2017)

“On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways” Laura Nunes dos Santos Comprido, Johannes E. M. N. Klein, Gerald Knizia, Johannes Kästner, A. Stephen K. Hashmi, Chem. Eur. J., 23, 1521-3765 (2017)

"Dealing with the Exponential Wall in Electronic Structure Calculations" P. Fulde and H. Stoll, J. Chem. Phys. 146, 194107 (2017)

"Orbital Breathing Effects in the Computation of X-Ray d-Ion Spectra in Solids by Ab Initio Wave-Function-Based Methods" N.A. Bogdanov, V. Bisogni, R. Kraus, C. Monney, K. Zhou, Th. Schmitt, J. Geck, A.O. Mitrushchenkov, H. Stoll, J. van den Brink, and L. Hozoi, J. Phys. Condens. Matter 29, 035502 (2017)

“Catalytic Mechanism of Salicylate Dioxygenase:QM/MM Simulations Reveal theOrigin of UnexpectedRegioselectivity of the Ring Cleavage” Subhendu Roy and Johannes Kästner, Chem. Eur. J., 23, 89498962 (2017)

“Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations” Sonia Álvarez-Barcia and Johannes KästnerJ. Phys. Chem. B, 121 (21), 5347–5354 (2017)

Hydrogenation and Deuteration of C2H2 and C2H4 on Cold Grains: A Clue to the Formation Mechanism of C2H6 with Astronomical InterestHitomi Kobayashi, Hiroshi Hidaka, Thanja Lamberts, Tetsuya Hama, Hideyo Kawakita, Johannes Kästner, and Naoki Watanabe, Astrophys. J., 837, 2

“An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of Aldehydes” D. Brodbeck, F. Broghammer, J. Meisner, J. Klepp, D. Garnier, W. Frey, J.Kästner, R. Peters, Angew. Chem. Int. Ed. 56 4056–4060 (2017)
Ein Aluminium-Fluorid-Komplex mit gekoppelter Ammonium-Einheit als außergewöhnlich aktiver kooperativer Katalysator in der asymmetrischen Carboxycyanierung von Aldehyden”.
D. Brodbeck, F. Broghammer, J. Meisner, J. Klepp, D. Garnier, W. Frey, J.Kästner, R. Peters, Angew. Chem. 129, 4115–4119 (2017)

Rate constants from instanton theory via a microcanonical approach” Sean R. McConnell, Andreas Löhle, and Johannes Kästner, J. Chem. Phys. 146, 074105 (2017)
Open Access! Click here for the pdf

"Importance of tunneling in H-abstraction reactions by OH radicals. The case of CH4 + OH studied through isotope-substituted analogs" T. Lamberts, G. Fedoseev, J. Kästner, S. Ioppolo, H. Linnartz, A&A, 599, A132 (2017)

"Asymmetric Ketone Reduction by Imine Reductase" Maike Lenz, Jan Meisner, Leann Quertinmont, Stefan Lutz, Johannes Kästner and Bettina Nestl, ChemBioChem 18, 253256  (2017)