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Publications 2014

"Speeding up local correlation methods", Kats, D. , J. Chem. Phys., 2014, 141, 244101 (2014).
Reprint (pdf file)

"Communication: The distinguishable cluster approximation. II. The role of orbital relaxation", Kats, D., J. Chem. Phys. 2014, 141, 061101
Reprint (pdf file)

"Excited states with internally contracted multireference coupled-cluster linear response theory"
P. K. Samanta, D. Mukherjee, M. Hanauer, A. Köhn,  J. Chem. Phys. 140, 134108 (2014)

"Communication: A Combined Periodic Density Functional and Incremental Wave-Function-Based Approach for the Dispersion-Accounting Time-Resolved Dynamics of 4He Nanodroplets on Surfaces: 4He/Graphene", M.P. de Lara-Castells, H. Stoll, B. Civalleri, M. Causà, E. Voloshina, A.O. Mitrushchenkov, and M. Pi,  J. Chem. Phys. 141 (2014) 151102

"Filling the Gap between Pseudopotential and All-Electron Schemes: Frozen-Core Calculations with Efficient Use of Density-Fitting",  H. Stoll, J. Chem. Theory Comput. 10 (2014) 3857

"Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface",  M.P. de Lara-Castells, H. Stoll, and A.O. Mitrushchenkov, J. Phys. Chem. A 118 (2014) 6367 

"Vibrational Spectrum and Gas-Phase Structure of Disulfur Dinitride (S2N2)"
A. Perrin, A.F. Antognini, XQ Zeng, H. Beckers, H. Willner und G. Rauhut: Chem. Eur. J. 2014, 20, 33, 10323-10331

"Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n=2-10"
D. Oschetzki und G. Rauhut: Phys. Chem. Chem. Phys. 2014, 16, 31, 16426-16435

Averaging techniques for reaction barriers in QM/MM simulations”, April M. Cooper, Johannes Kästner, ChemPhysChem, 1515, 3264–3269 (2014)

N2 binding to the FeMo-cofactor of nitrogenase”, Philipp Hallmen and Johannes Kästner, accepted at Z. Anorg. Allg. Chem. (2014)

Fe or Fe-NO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]-Catalyzed Cloke–Wilson Rearrangement”, Johannes E. M. N. Klein, Gerald Knizia, Burkhard Miehlich, Johannes Kästner und Bernd Plietker, Chem. Eur. J. 20, 7254 (2014)
Preprint (pdf file)

Reaction Mechanism of the Bicopper Enzyme Peptidylglycine-alpha-Hydroxylating Monooxygenase”, Enrique Abad, Judith B. Rommel, and Johannes Kästner J. Biol. Chem. 289, 13726 (2014)

Nudged-elastic band used to find reaction coordinates based on the free energy”, Matthias U. Bohner, Johannes Zeman, Jens Smiatek, Axel Arnold and Johannes Kästner J. Chem. Phys. 140, 074109 (2014)

Tunneling Above the Crossover Temperature”, Sonia Álvarez-Barcia, Jesús R. Flores, and Johannes Kästner J. Phys. Chem. A 118, 78 (2014)

Theory and Simulation of Atom Tunneling in Chemical Reactions”, Johannes Kästner Comput. Mol. Sci. 4, 158 (2014)

"Electron Correlation Effects in Diamond: A Wave-Function Quantum-Chemistry Study of the Quasiparticle Band Structure", A. Stoyanova, A.O. Mitrushchenkov, L. Hozoi, H. Stoll und P. Fulde  Phys. Rev. B. 89, 235121 (2014)

Electronic Structure of Low-Dimensional 4d5 Oxides: Interplay of Ligand Distortions, Overall Lattice Anisotropy, and Spin-Orbit Interactions
V.M. Katukuri, K. Roszeitis, V. Yushankhai, A. Mitrushchenkov, H. Stoll, M. van Veenendaal, P. Fulde, J. van den Brink, und L. Hozoi, Inorg. Chem. 53, 4833 (2014)

"Tuning Magnetic Coupling in Sr2IrO4 Thin Films with Epitaxial Strain", A. Lupascu, J.P. Clancy, H. Gretarsson, Z. Nie, J. Nichols, J. Terzic, G. Cao, S.S.A. Seo, Z. Islam, M.H. Upton, J. Kim, D. Casa, T. Gog, A.H. Said, V.M. Katukuri, H. Stoll, L. Hozoi, J. van den Brink und Y.-J. Kim, Phys. Rev. Lett. 112, 147201 (2014)

"Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations",  P. Meier, D. Oschetzki, R. Berger und G. Rauhut,  J. Chem. Phys. 140, 184111 (2014)

"The Electronic Ground State of [Fe(CO)3(NO)]-: A Spectroscopic and Theoretical Study",  J.E.M.N. Klein, B. Miehlich, M.S. Holzwarth, M. Bauer, M. Milek, M.M. Khusniyarov, G. Knizia, H.-J. Werner und B. Plietker, Angew. Chem. Int. Ed. 53, 1790 (2014)
Preprint (pdf file)

"Synthesis and characterization of fluorinated and sulfonated poly(arylene ether-1,3,4-oxadiazole) derivatives and their blend membranes", I. Hajdok, A. Bona, H.-J. Werner und J. Kerres, Eur. Poly. J. 52, 76 (2014)

"ChemShell - a modular software package for QM/MM simulations", S. Metz, J. Kästner, A.A. Sokol, T.W. Keal und P. Sherwood, WIREs Comput. Mol. Sci. 4, 101 (2014) (open access)

"Reaction Mechanism of Monoamine Oxidase from QM/MM Calculations", E. Abad, R.K. Zenn und J. Kästner ,
J. Phys. Chem. B 117, 14238 (2014)

"Multi-reference vibration correlation methods", F. Pfeiffer und G. Rauhut, J. Chem. Phys. 140, 064110 (2014)

"Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates", M. Neff und G. Rauhut , Spect. Chim. Acta A 119, 100 (2014)