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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

 

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., 2018, 9, 1221.  
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)  
   

2017

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium” Thanja Lamberts and Johannes Kästner, J. Phys. Chem. A 121,  9736–9741 (2017)  
 Fast and Reliable Ab Initio Calculation of Crystal Field Splittings in Lanthanide Complexes” P.P. Hallmen, C. Koeppl, G. Rauhut, H. Stoll, and J. van Slageren, J. Chem. Phys. 147, 164101 (2017)
 
Functionalized Nickel Oxide Hole Contact Layers: Work Function versus Conductivity
S. Hietzschold, S. Hillebrandt, F. Ullrich, J. Bombsch, V. Rohnacher, S. Ma, W. Liu, A. Köhn, W. Jaegermann, A. Pucci, W. Kowalsky, E. Mankel, S. Beck, R. Lovrincic
ACS Appl. Mater. Interfaces 9, 39821-39829  (2017)
 
 Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals” Qianli Ma and Hans-Joachim Werner, J. Chem. Theory Comput. (2017)  
Tunneling Rate Constants for H2CO+H on Amorphous Solid Water Surfaces” Lei Song, Johannes Kästner, Astrophys. J. 850, 118 (2017)
C(sp3)−H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?” Johannes E. M. N. Klein, Gerald Knizia, Laura Nunes dos Santos Comprido, Johannes Kästner, A. Stephen K. Hashmi, Chem. Eur. J. 23, 1609716103 (2017)
High Oxidation State Molybdenum N-Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies and Reactivity” M. Koy, I. Elser, J. Meisner, W. Frey, K. Wurst, J. Kästner, M. R. Buchmeiser, Chem. Eur. J. 23, 1548415490 (2017)
 
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
S. Mai, F. Plasser, M. Pabst, F. Neese, A. Köhn, L. Gonzalez
J. Chem. Phys. 147, 184109 (2017)
Instanton rate constant calculations close to and above the crossover temperature” Sean McConnell J. Comput. Chem. 38, 2570-2580 (2017)
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)
How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?
Y. A. Aoto, A. P. de Lima Batista, A. Köhn, A. G. S. de Oliveira-Filho
J. Chem. Theory Comput13, 5291-5316 (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. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)” Qianli Ma, Max Schwilk, Christoph Köppl, and Hans-Joachim Werner, J. Chem. Theory Comput. 13, 4871-4896 (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)

Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energy”, L. von Szentpály, J. Mol. Model. 23, 217 (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)

Rigidified Push–Pull Dyes: Using Chromophore Size, Donor, and Acceptor Units to Tune the Ground State between Neutral and the Cyanine Limit J. C. Haenle, K. Bruchlos, S. Ludwigs, A. Köhn, S. Laschat ChemPlusChem 82, 1197-1210 (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 SimulationsSonia Álvarez-Barcia and Johannes KästnerJ. Phys. Chem. B 121 (21), 5347–5354 (2017)

Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac–Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium F. Lipparini, T. Kirsch, A. Köhn, J. Gauss J. Chem. Theory Comput. 13, 3171-3184 (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)

Thermotropic MIDA boronates as a case study for the role of dipolar interactions in liquid crystalline self-assembly Tobias Wöhrle, R. Gündemir, W. Frey, F. Knecht, A. Köhn, S. Laschat Chem. Eur. J. 23, 4149-4159 (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)
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)

 

 

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