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Publications 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)

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)

"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)
Erratum: J. Chem. Phys. 147, 049903 (2017)

"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)