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Publications 2015

“Comparison of methods for calculating Franck–Condon factors beyond the harmonic approximation: how important are Duschinsky rotations?”, P. Meier and G. Rauhut: Mol. Phys., 113, 23, (2015)

“Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation”, Taras Petrenko and Guntram Rauhut: J. Chem. Phys. 143, 234106 (2015)

“Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approache”,  Patrick Meier, Dominik Oschetzki, Florian Pfeiffer and Guntram Rauhut: J. Chem. Phys. 143, 244111 (2015)

"What Is the Price of Open-Source Software?" A. I. Krylov, J. M. Herbert, F. Furche, M. Head-Gordon, P. J. Knowles, R. Lindh, F. R. Manby, P. Pulay, C.-K. Sklyaris, and H.-J. Werner,  Phys. Chem. Lett. 6, 2751 (2015).

"Transferability and Accuracy by Combining Dispersionless Density Functional and Incremental post-Hartree-Fock Theories: Noble Gases Adsorption on Coronene/Graphene/Graphite Surfaces" M.P. de Lara-Castells, M. Bartolomei, A.O. Mitrushchenkov, and H. Stoll, J. Chem. Phys. 143 (2015) 194701

Anharmonic Franck–Condon Factors for the X̃2B1 ← X̃1A1 Photoionization of Ketene
G. Rauhut: J. Phys. Chem. A 2015, 119, 10264-10271.

"Non-decarbonylative photochemical versus thermal activation of Bu4N[Fe(CO)3(NO)] – the Fe-catalyzed Cloke-Wilson rearrangement of vinyl and arylcyclopropanes" B. J. Plietker, C.-H. Lin, D. Purseley, J. E. M. N. Klein, J. Teske, J. Allen, F. Rami, A. Köhn Chem. Sci. , just accepted (2015)

"A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems" W. Liu, B. Lunkenheimer, V. Settels, B. Engels, R. F. Fink, A. Köhn  J. Chem. Phys. 143, 084106 (2015)

"Intramolecular charge-transfer excited-state processes in 4-(N,N-Dimethylamino)benzonitrile: The role of twisting and the πσ* state I. Georgieva, A. J. A. Aquino, F. Plasser, N. Trendafilova, A. Köhn, H. Lischka J. Phys. Chem. A 119, 6232–6243 (2015) 

"Synthesis of cembranoid analogues through ring-closing metathesis of terpenoid precursors: A challenge regarding ring-size selectivity" T. Heidt, A. Baro, A. Köhn, S. Laschat Chem. Eur. J. 21, 12396–12404 (2015)

"A series of MIICuII3 stars (M = Mn, Ni, Cu, Zn) exhibiting unusual magnetic properties" S. Mondal, S. Mandal, L. Carrella, A. Jana, M. Fleck, A. Köhn, E. Rentschler, S. Mohanta Inorg. Chem. 54, 117-131 (2015)

Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations” Subhendu Roy and Johannes Kästner accepted in Angew. Chem. Int. Ed. German version "QM/MM-Simulationen ergeben synergetische Substrat- und Sauerstoffaktivierung in Salicylat-Dioxygenase" DOI: 10.1002/ange.201506363

"Scalable Electron Correlation Methods II.: Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size" Qianli Ma, Hans-Joachim Werner, J. Chem. Theory Comput., accepted, DOI: 10.1021/acs.jctc.5b00843
Reprint (pdf file)

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag/graphen, M. Pilar de Lara-Castells, A. O. Mitrushchenkov and H. Stoll, J. Chem. Phys. 143, 102804 (2015)

Strong Magnetic Frustration and Anti-Site Disorder Causing Spin-Glass Behavior in Honeycomb Li2RhO3,
V.M. Katukuri, S. Nishimoto, I. Rousochatzakis, H. Stoll, J. van den Brink, and L. Hozoi:  Sci. Rep. 5 (2015) 14718

An Anionic Molybdenum Amidato Bisalkyl Alkylidyne Complex” Suman Sen, Wolfgang Frey, Jan Meisner, Johannes Kästner, Micheal R. Buchmeiser, J. Organomet. Chem. 799, 223 (2015)

"Physical Basis and Limitations of Equalization Rules and Principles: Valence-State Electronegativity and Valence-Pair-Affinity versus Operational Chemical Potential", L. von Szentpály, Quantum Matter, 4 (1), 47-55 (2015)

“The Stabilizing Effects in Gold Carbene Complexes”, Laura Nunes dos Santos Comprido, Johannes E. M. N. Klein, Gerald Knizia, Johannes Kästner, and A. Stephen K. Hashmi, Angew. Chem. Int. Ed., 54 10336 (2015)
German version: “Zu den stabilisierenden Effekten in Carbengoldcomplexen”, Angew. Chem., 127 10477 (2015)

"Communication: Unraveling the 4He droplet-mediated soft-landing from -assisted and time-resolved density functional simulations: Au@4He/TiO(110)"
María Pilar de Lara-Castells, Néstor F. Aguirre, Hermann Stoll, Alexander O. Mitrushchenkov, David Mateo and Martí Pi, J. Chem. Phys.  2015, 142, 131101

"On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals"
Christoph Köppl and Hans-Joachim Werner, J. Chem. Phys. 2015, 142, 164108
Reprint (pdf file)

"Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behaviour and approximations"
R. Ramakrishnan and G. Rauhut, J. Chem. Phys. 2015, 142, 154118

Communication: Improved pair approximations in local coupled-cluster methods”, Max Schwilk, Denis Usvyat and Hans-Joachim Werner, J. Chem. Phys. 142, 121102 (2015);
Reprint (pdf file)

Accurate thermochemistry from explicitly correlated distinguishable cluster approximation”, Daniel Kats, David Kreplin, Hans-Joachim Werner and Frederick R. Manby, J. Chem. Phys. 142, 064111 (2015)
Reprint (pdf file)

Influence of the Environment on the Oxidative Deamination of p-Substituted Benzylamines in Monoamine Oxidase”, Roland K Zenn, Enrique Abad, and Johannes Kästner, J. Phys. Chem. B, 119 (9), 3678–3686 (2015)

"Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near inverse-linear scaling in the number of processors", Hans-Joachim Werner, Gerald Knizia, Christine Krause, Max Schwilk, and Mark Dornbach, J. Chem. Theory Comp., 11 (2), 484–507 (2015)
Preprint (pdf file)

N2 binding to the FeMo-cofactor of nitrogenase”, Philipp Hallmen and Johannes Kästner, Z. Anorg. Allg. Chem. 641, 118 (2015)

"Symmetry Laws Improve Electronegativity Equalization by Orders of Magnitude and Call for a Paradigm Shift in Conceptual Density Functional Theory", L. von Szentpály, J. Phys. Chem. A, 119 1715–1722 (2015)