Petrenko, T.; Kossmann, S.; Neese, F. Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization. The Journal of Chemical Physics 2011, 134, 054116.

Doro, F.; Winnertz, P.; Leitner, W.; Prokofieva, A.; Müller, T. E. Adapting a Wacker-type catalyst system to the palladium-catalyzed oxidative carbonylation of aliphatic polyols. Green Chemistry 2011, 13, 292–295.

Morandi, B.; Mariampillai, B.; Carreira, E. M. Enantioselective Cobalt-Catalyzed Preparation of Trifluoromethyl-Substituted Cyclopropanes. Angewandte Chemie International Edition 2011, 50, 1101–1104.

Ohla, S.; Schulze, P.; Fritzsche, S.; Belder, D. Chip electrophoresis of active banana ingredients with label-free detection utilizing deep UV native fluorescence and mass spectrometry. Analytical and Bioanalytical Chemistry 2011, 399, 1853–1857.

Seidel, R. W.; Goddard, R.; Hoch, C.; Breidung, J.; Oppel, I. M. On the structure of unsolvated free-base 5,10,15,20-tetra(3-pyridyl)porphyrin. Journal of Molecular Structure 2011, 985, 307–315.

Ye, S.; Neese, F. Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state. Proceedings of the National Academy of Sciences of the United States of America 2011, 108, 1228–1233.

Seidel, R. W.; Graf, J.; Goddard, R.; Oppel, I. M. Redetermination of cyclo-tetrakis(μ-5,10,15,20-tetra-4-pyridylporphyrinato)tetrazinc(II) dimethylformamide octasolvate trihydrate at 100 K. Acta Crystallographica Section E: Structure Reports Online 2011, 67, m236–m237.

Ratjen, L.; García-García, P.; Lay, F.; Beck, M. E.; List, B. Disulfonimide-Catalyzed Asymmetric Vinylogous and Bisvinylogous Mukaiyama Aldol Reactions. Angewandte Chemie International Edition 2011, 50, 754–758.

Neese, F.; Valeev, E. F. Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods? Journal of Chemical Theory and Computation 2011, 7, 33–43.

Feyen, M.; Weidenthaler, C.; Güttel, R.; Schlichte, K.; Holle, U.; Lu, A.-H.; Schüth, F. High-Temperature Stable, Iron-Based Core-Shell Catalysts for Ammonia Decomposition. Chemistry – A European Journal 2011, 17, 598–605.

Alcarazo, M.; Radkowski, K.; Goddard, R.; Fürstner, A. Metal complexes with carbene ligands stabilized by lateral enamines. Chemical Communications 2011, 47, 776–778.

Larivée, A.; Unger, J. B.; Thomas, M.; Wirtz, C.; Dubost, C.; Handa, S.; Fürstner, A. The Leiodolide B Puzzle. Angewandte Chemie International Edition 2011, 50, 304–309.

Alcarazo, M. On the metallic nature of carbon in allenes and heterocumulenes. DALTON TRANSACTIONS 2011, 40, 1839–1845.

Asahina, S.; Uno, S.; Suga, M.; Stevens, S. M.; Klingstedt, M.; Okano, Y.; Kudo, M.; Schüth, F.; Anderson, M. W.; Adschiri, T.; Terasaki, O. A new HRSEM approach to observe fine structures of novel nanostructured materials. Microporous and Mesoporous Materials 2011, 146, 11–17.

Barbatti, M. Nonadiabatic dynamics with trajectory surface hopping method. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 2011, 1, 620–633.

Barbatti, M. The role of tautomers in the UV absorption of urocanic acid. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2011, 13, 4686–4692.

Barbatti, M.; Aquino, A. J. A.; Szymczak, J. J.; Nachtigallova, D.; Lischka, H. Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2011, 13, 6145–6155.

Barbatti, M.; Szymczak, J. J.; Aquino, A. J. A.; Nachtigallova, D.; Lischka, H. The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study. JOURNAL OF CHEMICAL PHYSICS 2011, 134, 014304.

Barbatti, M.; Ullrich, S. Ionization potentials of adenine along the internal conversion pathways. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2011, 13, 15492–15500.

Benighaus, T.; Thiel, W. Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2011, 7, 238–249.