Rohmann, K.; Hölscher, M.; Leitner, W. Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins. Journal of the American Chemical Society 2016, 138, 433–443.

Bettinger, H. F.; Tönshoff, C.; Doerr, M.; Sanchez-Garcia, E. Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study. Journal of Chemical Theory and Computation 2016, 12, 305–312.

Beydoun, K.; Thenert, K.; Streng, E. S.; Brosinski, S.; Leitner, W.; Klankermayer, J. Selective Synthesis of Trimethylamine by Catalytic N-Methylation of Ammonia and Ammonium Chloride by Utilizing Carbon Dioxide and Molecular Hydrogen. ChemCatChem 2016, 8, 135–138.

Börgel, J.; Ritter, T.; Campbell, M. G. Transition Metal d-Orbital Splitting Diagrams: An Updated Educational Resource for Square Planar Transition Metal Complexes. Journal of Chemical Education 2016, 93, 118–121.

Nikiforov, A.; Gamez, J. A.; Thiel, W.; Filatov, M. Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency. The Journal of Physical Chemistry Letters 2016, 7, 105–110.

Grewe, T.; Meggouh, M.; Tüysüz, H. Nanocatalysts for Solar Water Splitting and a Perspective on Hydrogen Economy. Chemistry – An Asian Journal 2016, 11, 22–42.

Preindl, J.; Jouvin, K.; Laurich, D.; Seidel, G.; Fürstner, A. Gold- or Silver-Catalyzed Syntheses of Pyrones and Pyridine Derivatives: Mechanistic and Synthetic Aspects. Chemistry – A European Journal 2016, 22, 237–247.

Kaib, P. S. J.; List, B. Highly Acidic BINOL-Derived Phosphoramidimidates and their Application in the Brønsted Acid Catalyzed Synthesis of a α-Tocopherol. Synlett 2016, 27, 156–158.

Klussmann, M.; Schweitzer-Chaput, B. Interplay of Method Development and Mechanistic Studies – From Aerobic Oxidative Coupling to Radical Reactions Via Alkenyl Peroxides. Synlett 2016, 27, 190–202.

Lombeck, F.; Komber, H.; Fazzi, D.; Nava, D.; Kuhlmann, J.; Stegerer, D.; Strassel, K.; Brandt, J.; de Zerio Mendaza, A. D.; Müller, C.; Thiel, W.; Caironi, M.; Friend, R.; Sommer, M. On the Effect of Prevalent Carbazole Homocoupling Defects on the Photovoltaic Performance of PCDTBT:PC₇₁BM Solar Cells. Advanced Energy Materials 2016, 6, 1601232.

Meinhardt, U.; Lodermeyer, F.; Schaub, T. A.; Kunzmann, A.; Dral, P. O.; Sale, A. C.; Hampel, F.; Guldi, D. M.; Costa, R. D.; Kivala, M. N-Heterotriangulene Chromophores with 4-Pyridyl Anchors for Dye-Sensitized Solar Cells. RSC Advances 2016, 6, 67372–67377.

Owens, A.; Yurchenko, S. N.; Thiel, W.; Špirko, V. Enhanced Sensitivity to a Possible Variation of the Proton-to-Electron Mass Ratio in Ammonia. Physical Review A 2016, 93, 052506/1–052506/5.

Retegan, M.; Krewald, V.; Mamedov, F.; Neese, F.; Lubitz, W.; Cox, N.; Pantazis, D. A. A Five-Coordinate Mn(IV) Intermediate in Biological Water Oxidation: Spectroscopic Signature and a Pivot Mechanism for Water Binding. Chemical Science 2016, 7, 72–84.

Spörkel, L.; Thiel, W. Adaptive Time Steps in Trajectory Surface Hopping Simulations. The Journal of Chemical Physics 2016, 144, 194108/1–194108/8.

Vandenbergh, J.; Schweitzer-Chaput, B.; Klussmann, M.; Junkers, T. Acid-Induced Room Temperature RAFT Polymerization: Synthesis and Mechanistic Insights. Macromolecules 2016, 49, 4124–4135.

Verhoog, S.; Pfeifer, L.; Khotavivattana, T.; Calderwood, S.; Collier, T. L.; Wheelhouse, K.; Tredwell, M.; Gouverneur, V. Silver-Mediated ¹⁸F-Labeling of Aryl-CF₃ and Aryl-CHF₂ with ¹⁸F-Fluoride. Synlett 2016, 27, 25–28.

Wu, Z.; Reetz, M. T.; Harms, K. Crystal Structure of 7,8,9,10-Tetrahydro-Benzo[b]-Naphtho[2,1-d]Furan. Acta Crystallographica, Section E: Crystal Structure Communications 2016, 72, 106–108.

Reetz, M. T. Directed Evolution of Selective Enzymes: Catalysts for Organic Chemistry and Biotechnology; Wiley-VCH Verlag GmbH: Weinheim, 2016.

Terao, Y.; Sekiya, M.; Ramírez-Contreras, R.; Morandi, B. N-Methyl-N-Nitroso-p-Toluenesulfonamide. In e-EROS Encyclopedia of Reagents for Organic Synthesis, John Wiley & Sons: New York; 2016; pp 1–2.

Wietelmann, U.; Felderhoff, M.; Rittmeyer, P. Hydrides. In Ullmann's Encyclopedia of Industrial Chemistry, 100 Years; Wiley-VCH Verlag GmbH & Co. KGaA - Wiley Online Library: 69469 Weinheim Deutschland, 2016; pp 1–36.