Reparameterization of hybrid functionals based on energy differences of states of different multiplicity von Reiher, Markus, Salomon, Oliver, Artur Hess, Bernd

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Quantum chemical calculation of vibrational spectra of large molecules-Raman and IR spectra for Buckminsterfullerene von Neugebauer, Johannes, Reiher, Markus, Kind, Carsten, Hess, Bernd A.

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The generalized Douglas–Kroll transformation von Wolf, Alexander, Reiher, Markus, Hess, Bernd Artur

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Comparative analysis of local spin definitions von Herrmann, Carmen, Reiher, Markus, Hess, Bernd A

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Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set von Salomon, Oliver, Reiher, Markus, Hess, Bernd Artur

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Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory von Neugebauer, Johannes, Hess, Bernd A

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Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations von Neese, Frank, Wolf, Alexander, Fleig, Timo, Reiher, Markus, Hess, Bernd Artur

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Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings von Moritz, Gerrit, Hess, Bernd Artur, Reiher, Markus

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Synthesis, Structure, and Dynamics of Six-Membered Metallacoronands and Metallodendrimers of Iron and Indium von Saalfrank, Rolf W., Deutscher, Christian, Maid, Harald, Ako, Ayuk M., Sperner, Stefan, Nakajima, Takayuki, Bauer, Walter, Hampel, Frank, Heß, Bernd A., van Eikema Hommes, Nico J. R., Puchta, Ralph, Heinemann, Frank W.

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A new approach to density matrix functional theory von Kollmar, Christian, Heß, Bernd A.

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The structure of the second-order reduced density matrix in density matrix functional theory and its construction from formal criteria von Kollmar, Christian, Hess, Bernd A

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A mean-field spin-orbit method applicable to correlated wavefunctions von Heß, Bernd A., Marian, Christel M., Wahlgren, Ulf, Gropen, Odd

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Car-Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann-Type Nitrogenase Model Complexes von Kirchner, Barbara, Reiher, Markus, Hille, Andreas, Hutter, Jürg, Hess, Bernd A.

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Relativistic all-electron coupled-cluster calculations on Au2 in the framework of the Douglas–Kroll transformation von Hess, Bernd A., Kaldor, Uzi

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Iron Carbonyl, Nitrosyl, and Nitro Complexes of a Tetrapodal Pentadentate Amine Ligand: Synthesis, Electronic Structure, and Nitrite Reductase-like Reactivity von Pitarch López, Jesús, Heinemann, Frank W., Prakash, Raju, Hess, Bernd A., Horner, Olivier, Jeandey, Claudine, Oddou, Jean-Louis, Latour, Jean-Marc, Grohmann, Andreas

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Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory von Neugebauer, Johannes, Hess, Bernd A.

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Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas-Kroll transformation von Wolf, Alexander, Reiher, Markus, Hess, Bernd Artur

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Metal thiolate complexes binding molecular nitrogen under mild conditions: [μ-N 2{Ru(P iPr 3)(N 2Me 2S 2)} 2], the first dinuclear example von Sellmann, Dieter, Hille, Andreas, Heinemann, Frank W, Moll, Matthias, Rösler, Annette, Sutter, Jörg, Brehm, Georg, Reiher, Markus, Hess, Bernd A, Schneider, Siegfried

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Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO–DFT von Götz, Andreas W., Kollmar, Christian, Hess, Bernd A.

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Diastereoselective Synthesis of Arene Ruthenium(II) Complexes Containing Chiral Phosphetane-Based Tethers † ,1 von Pinto, Patrícia, Götz, Andreas W, Marconi, Guido, Hess, Bernd A, Marinetti, Angela, Heinemann, Frank W, Zenneck, Ulrich

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