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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

 

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, Accepted. DOI: 10.1051/0004-6361/201629845
Arxiv: https://arxiv.org/abs/1612.07027

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

 

2016:

 

"Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH" Thanja Lamberts, Pradipta Kumar Samanta, Andreas Köhn, and Johannes Kästner, Phys. Chem. Chem. Phys., 18, 33021-33030 (2016)
Arxiv: https://arxiv.org/abs/1611.09188

 
 
Photolysis of carbonyl diisocyanate: generation of isocyanatocarbonyl nitrene and diazomethanoneQ. Liu, H. Li, Z. Wu, D. Li, H. Beckers, G. Rauhut, X. Zeng: Chem. Asian J. 11, 2953 (2016)
 
Revisiting the F + HCl → HF + Cl reaction using a multi reference coupled cluster methodYuri Alexandre Aoto and Andreas Köhn, Phys. Chem. Chem. Phys. 18, 30241 (2016)
 
 
Truncated borrelidin analogues: synthesis by sequential cross metathesis/olefination for the southern fragment and biological evaluation T. Gündemir-Durmaz, F. Schmid, Y. El Baz, A. Häusser, C. Schneider, U. Bilitewski, G. Rauhut, D. Garnier, A. Baro and S. Laschat: Org. Biomol. Chem., 14, 8261 (2016)
 
 
Tensor decomposition in potential energy surface representationsL. Ostrowski, B. Ziegler and G. Rauhut: J. Chem.
Phys. 145, 104103 (2016)

"Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)" Filipe Menezes, Daniel Kats and Hans-Joachim Werner, J. Chem. Phys. 145, 124115 (2016)
Reprint (pdf file)

"Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations", Lei Song and Johannes Kästner, Phys. Chem. Chem. Phys., 18, 29278–29285 (2016)
Arxiv: https://arxiv.org/abs/1610.01007

"Speeding up local correlation methods: System-inherent domains", Daniel Kats, J. Chem. Phys. 145, 014103 (2016)
(Preprint (pdf file)

"Parallel and low-order scaling implementation of Hartree-Fock exchange using local density fitting Christoph Köppl and Hans-Joachim Werner, J. Chem. Theory Comput., 12 (7), 3122–3134 (2016)

Atom tunnelling in the reaction NH3+ + H2 --> NH4+ + H and its astrochemical relevance” Sonia Álvarez-Barcia, Marie-Sophie Russ, Jan Meisner and Johannes Kästner, Faraday Discuss., (2016) Accepted Manuscript. DOI: 10.1039/C6FD00096G

Internally contracted multireference coupled-cluster theory in a multistate frameworkYuri Alexandre Aoto and Andreas Köhn, J. Chem. Phys. 144, 074103 (2016)

Reaction rates and kinetic isotope effects of H + OH → HO + H” Jan Meisner and Johannes Kästner, J. Chem. Phys. 144, 174303 (2016)
ArXiv: http://arxiv.org/abs/1605.08776

"All-electron-derived pseudopotentials for embedding: the polarisability of the iodine anion in a water cage", H. Stoll, Mol. Phys. 114 (2016) 941

"Comment on “A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity” by S. Kaya and C. Kaya [Comput. Theoret. Chem. 1052 (2015) 42–46]" L. von Szentpály, Comput. Theoret. Chem., 1083 (2016) 72–74

Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions
B. Ziegler and G. Rauhut: J. Chem. Phys. 2016, 144, 114114

Atom Tunneling in Chemistry” Jan Meisner and Johannes Kästner, Angew. Chem. Int. Ed. 55, 5400 – 5413 (2016)
German version "Der Tunneleffekt von Atomen in der Chemie", Angew. Chem., 128, 5488 – 5502 (2016)

“Gold(I) vinylidene complexes as reactive intermediates and their tendency to pi-backbond” Laura Nunes dos Santos Comprido, Johannes E. M. N. Klein, Gerald Knizia, Johannes Kästner, and A. Stephen K. Hashmi, Chem. Eur. J. 22, 2892 – 2895, (2016)

The distinguishable cluster approach from a screened Coulomb formalism” Kats, D., J. Chem. Phys. 144, 044102 (2016)
(Reprint (pdf file)

Theoretical exploration of Seleno and Tellurophenols as a promising alternative to sulfur ligands in the anchoring to gold (111) materials” Sebastián Miranda-Rojas, Richard Salazar-Molina, Johannes Kästner, Ramiro Arratia-Péerez, and Fernando Mendizábal, RSC Advances, 6, 4458-4468 (2016)

Strongly frustrated triangular spin lattice emerging from triplet dimer formation in honeycomb Li2IrO3”, S. Nishimoto, V.M. Katukuri, V. Yushankhai, H. Stoll, U.K. Roessler, L. Hozoi, I. Rousochatzakis, and J. van den Brink, Nature Commun. 7 (2016) 10273

Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations” Subhendu Roy and Johannes Kästner Angew. Chem. Int. Ed.  55, 1168 (2016) German version "QM/MM-Simulationen ergeben synergetische Substrat- und Sauerstoffaktivierung in Salicylat-Dioxygenase", Angew. Chem. 128, 1182 (2016)

 

 

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