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Research

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

2019

Silicate-mediated interstellar water formation: a theoretical studyGermán Molpeceres, Albert Rimola, Cecilia Ceccarelli, Johannes Kästner, Piero Ugliengo, and Belén Maté, Mon. Notices Royal Astron. Soc. 482, 5389–5400 (2019)
HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid” Max N. Markmeyer, Thanja Lamberts, Jan Meisner, and Johannes Kästner, Mon. Notices Royal Astron. Soc. 482, 293–300 (2019)

 

2018

Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble” Andreas Löhle and Johannes Kästner, J. Chem. Theory Comput. 14, 5489–5498 (2018)  
Gaussian Process Regression for Transition State Search” Alexander Denzel and Johannes Kästner, J. Chem. Theory Comput. 14, 5777–5786 (2018)  
Tunnelling dominates the reactions of hydrogen atoms with unsaturated alcohols and aldehydes in the dense medium” Viktor Zaverkin, Thanja Lamberts, Max N. Markmeyer, and Johannes Kästner, Astron. Astrophys. 617, A25 (2018)
Arxiv: https://arxiv.org/abs/1806.05831
 
Eliminating symmetry problems in electronegativity equalization and correcting self‐interaction errors in conceptual DFT” L. von Szentpály, J. Comput. Chem. (2018).
See also a more general explanation here.
 
Hydrogen transfer reactions of interstellar complex organic molecules” Sonia Álvarez-Barcia, Philip Russ, Johannes Kästner, and Thanja Lamberts, Mon. Notices Royal Astron. Soc. 479, 2007 (2018)  
Dual-Level Approach to Instanton Theory” Jan Meisner and Johannes Kästner, J. Chem. Theory Comput. 14, 1865 (2018)  
Embedded Multireference Coupled Cluster Theory” D. J. Coughtrie, R. Giereth, D. Kats, H.-J. Werner, and A. Köhn J. Chem. Theory Comput. 14, 693-709 (2018)  
Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12” Werner Győrffy  and Hans-Joachim Werner, J. Chem. Phys. 148, 114104 (2018)  
Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase” Sebastián Miranda-Rojas, Israel Fernández, Johannes Kästner, Alejandro Toro-Labbé, and Fernando Mendizábal, ChemCatChem 10, 1052 (2018)  
Gaussian process regression for geometry optimization” Alexander Denzel and Johannes Kästner, J. Chem. Phys. 148, 094114 (2018)
(pdf)
 
Potential energy surface interpolation with neural networks for instanton rate calculations” April M. Cooper, Philipp P. Hallmen, and Johannes Kästner, J. Chem. Phys. 148, 094106 (2018)
(pdf)
 
The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights” Jan Meisner, Johannes Karwounopoulos, Partick Walther, Johannes Kästner, and Stefan Naumann, Molecules 23, 432 (2018)  
Refined analysis of the X̃2A2← X̃1A1 photoelectron spectrum of furan” T. Petrenko and G. Rauhut: J. Chem. Phys. 148, 054306 (2018)
 
Multiply Charged Anions, Maximum Charge Acceptance, and Higher Electron Affinities of Molecules, Superatoms, and Clusters” L. von Szentpály, Acta Phys.-Chim. Sin 34, 1-9 (2018)  
Exchange Coupling and Single Molecule Magnetism in Redox-active Tetraoxolene-bridged Dilanthanide ComplexesP. Zhang, M. Perfetti, M. Kern, P.P. Hallmen, L. Ungur, S. Lenz, M.R. Ringenberg, W. Frey, H. Stoll, G. Rauhut, and J. van Slageren, Chem. Sci. 9, 1221 (2018)  
Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium Catalyzed N-Allylation Followed by an Aza-Cope-Rearrangement” Stefan Rieckhoff, Jan Meisner, Johannes Kästner, Wolfgang Frey, and René Peters, Angew. Chem. Int. Ed. 57, 1404 (2018)  

 

 

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