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Retegan, M.; Neese, F.; Pantazis, D. A. Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II. Journal of Chemical Theory and Computation 2013, 9, 3832–3842.

Schapiro, I.; Sivalingam, K.; Neese, F. Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. Journal of Chemical Theory and Computation 2013, 9, 3567–3580.

Ciancaleoni, G.; Biasiolo, L.; Bistoni, G.; Macchioni, A.; Tarantelli, F.; Zuccaccia, D.; Belpassi, L. NHC-Gold-Alkyne Complexes: Influence of the Carbene Backbone on the Ion Pair Structure. Organometallics 2013, 32, 4444–4447.

Coetzee, J.; Dodds, D. L.; Klankermayer, J.; Brosinski, S.; Leitner, W.; Slawin, A. M. Z.; Cole-Hamilton, D. J. Homogeneous Catalytic Hydrogenation of Amides to Amines. Chemistry - A European Journal 2013, 19, 11039–11050.

Nicasio Collazo, J. A.; Steinberg, S.; Inés, B.; Alcarazo, M. Tuning the Lewis Acidity of Boranes in Frustrated Lewis Pair Chemistry: Implications for the Hydrogenation of Electron-Poor Alkenes. Chemistry-a European Journal 2013, 19, 11016–11020.

Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W. Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics 2013, 139, 064105/1–064105/11.

Liang, T.; Neumann, C. N.; Ritter, T. Introduction of Fluorine and Fluorine-Containing Functional Groups. Angewandte Chemie International Edition 2013, 52, 8214–8264.

Laganke, J.; Arfsten, N.; Buskens, P.; Habets, R.; Klankermayer, J.; Leitner, W. Improving the scratch resistance of sol–gel metal oxide coatings cured at 250 °C through use of thermogenerated amines. Journal of Sol-Gel Science and Technology 2013, 67, 282–287.

Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 2013, 125, 8158–8161.

Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 2013, 52, 8000–8003.

Gámez, J. A.; Weingart, O.; Koslowski, A.; Thiel, W. Periodic decay in the photoisomerisation of p-aminoazobenzene. Physical Chemistry Chemical Physics 2013, 15, 11814–11821.

Gulzar, N.; Klussmann, M. Aerobic C-H Amination of Tetrahydrocarbazole Derivatives via Photochemically Generated Hydroperoxides. Organic & Biomolecular Chemistry 2013, 11, 4516–4520.

Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W. Biological Water Oxidation. Accounts of Chemical Research 2013, 46, 1588–1596.

Shaaban, S.; Peng, B.; Maulide, N. Base-Promoted Internal Redox-Cyclisation Reactions. Synlett 2013, 24, 1722–1724.

Pandelia, M.-E.; Bykov, D.; Izsak, R.; Infossi, P.; Giudici-Orticoni, M.-T.; Bill, E.; Neese, F.; Lubitz, W. Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O₂-tolerant [NiFe] hydrogenases. Proceedings of the National Academy of Sciences of the United States of America 2013, 110, E2539.

Dutt, S.; Wilch, C.; Gersthagen, T.; Talbiersky, P.; Bravo-Rodriguez, K.; Hanni, M.; Sánchez-García, E.; Ochsenfeld, C.; Klärner, F.; Schrader, T. Molecular Tweezers with Varying Anions: A Comparative Study. Journal of Organic Chemistry 2013, 78, 6721–6734.

Souris, C.; Frébault, F.; Patel, A.; Audisio, D.; Houk, K. N.; Maulide, N. Stereoselective Synthesis of Dienyl-Carboxylate Building Blocks: Formal Synthesis of Inthomycin C. Organic Letters 2013, 15, 3242–3245.

Hamilton, J. Y.; Morandi, B.; Carreira, E. M. Homologative Trifluoromethylation of Acetals. Synthesis 2013, 45, 1857–1862.

Izsák, R.; Neese, F. Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method. Molecular Physics 2013, 111, 1190–1195.