van den Berg, R.; Prieto, G.; Korpershoek, G.; van der Wal, L. I.; van Bunningen, A. J.; Lægsgaard-Jørgensen, S.; de Jongh, P. E.; de Jong, K. P.: Structure sensitivity of Cu and CuZn catalysts relevant to industrial methanol synthesis. Nature Communications 7, 13057 (2016)

Sun, Z.; Lonsdale, R.; Li, G.; Reetz, M. T.: Comparing Different Strategies in Directed Evolution of Enzyme Stereoselectivity: Single- versus Double-Code Saturation Mutagenesis. Chembiochem 17 (19), pp. 1865 - 1872 (2016)

Mondal, B.; Roy, L.; Neese, F.; Ye, S.: High‐Valent Iron‐Oxo and ‐Nitrido Complexes: Bonding and Reactivity. Israel Journal of Chemistry 56 (9-10), pp. 763 - 77 (2016)

Retegan, M.; Pantazis, D. A.: Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications. Chemical Science 7 (10), pp. 6463 - 6476 (2016)

Seidel, R. W.; Goddard, R.; Nöthling, N.; Lehmann, C. W.: Acetic anhydride at 100 K: the first crystal structure determination. Acta Crystallographica, Section C: Structural Chemistry 72 (10), pp. 753 - 757 (2016)

Schünemann, S.; Chen, K.; Brittman, S.; Garnett, E.; Tüysüz, H.: Preparation of Organometal Halide Perovskite Photonic Crystal Films for Potential Optoelectronic Applications. ACS Applied Materials and Interfaces 8 (38), pp. 25489 - 25495 (2016)

Zimmermann, T.; Soorholtz, M.; Bilke, M.; Schüth, F.: Selective Methane Oxidation Catalyzed by Platinum Salts in Oleum at Turnover Frequencies of Large-Scale Industrial Processes. Journal of the American Chemical Society 138 (38), pp. 12395 - 12400 (2016)

Chang, X.-P.; Zheng, Y.; Cui, G.; Fang, W.-H.; Thiel, W.: Photocycloaddition reaction of atropisomeric maleimides: mechanism and selectivity. Physical Chemistry Chemical Physics 18 (35), pp. 24713 - 24721 (2016)

Das, R.; Neese, F.; van Gastel, M.: Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences. Physical Chemistry Chemical Physics 18 (35), pp. 24681 - 24692 (2016)

Datta, D.; Kossmann, S.; Neese, F.: Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics 145 (11), 114101 (2016)

Li, A.; Ilie, A.; Sun, Z.; Lonsdale, R.; Xu, J.-H.; Reetz, M. T.: Whole-Cell-Catalyzed Multiple Regio- and Stereoselective Functionalizations in Cascade Reactions Enabled by Directed Evolution. Angewandte Chemie International Edition 55 (39), pp. 12026 - 12029 (2016)

Pickard, F. C.; König, G.; Tofoleanu, F.; Lee, J.; Simmonett, A. C.; Shao, J.; Ponder, J. W.; Brooks, B. R.: Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK_a corrections. Journal of Computer-Aided Molecular Design, pp. 1087 - 1100 (2016)

Pollak, D.; Goddard, R.; Pörschke, K.-R.: Synthesis and Structures of 9‑Oxabispidine Analogues of Cisplatin, Carboplatin, and Oxaliplatin. Inorganic Chemistry 55 (18), pp. 9424 - 9435 (2016)

Sun, Z.; Torres Salas, P.; Siirola, E.; Lonsdale, R.; Reetz, M. T.: Exploring productive sequence space in directed evolution using binary patterning versus conventional mutagenesis strategies. Bioresources and Bioprocessing 3 (44), pp. 1 - 8 (2016)

Fisette, O.; Päslack, C.; Barnes, R.; Isas, J. M.; Langen, R.; Heyden, M.; Han, S.; Schäfer, L. V.: Hydration Dynamics of a Peripheral Membrane Protein. Journal of the American Chemical Society 138 (36), pp. 11526 - 11535 (2016)

Owens, A.; Yurchenko, S. N.; Yachmenev, .; Tennyson, J.; Thiel, W.: A highly accurate ab initio potential energy surface for methane. The Journal of Chemical Physics 145 (10), pp. 104305/1 - 104305/13 (2016)

Tuna, D.; Lu, Y.; Koslowski, A.; Thiel, W.: Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States. Journal of Chemical Theory and Computation 12 (9), pp. 4400 - 4422 (2016)

Chu, W.-Y.; Gilbert-Wilson, R.; Rauchfuss, T. B.; van Gastel, M.; Neese, F.: Cobalt Phosphino-α-Iminopyridine-Catalyzed Hydrofunctionalization of Alkenes: Catalyst Development and Mechanistic Analysis. Organometallics 35 (17), pp. 2900 - 2914 (2016)

Lee, H.; Campbell, M. G.; Hernández Sánchez, R.; Börgel, J.; Raynaud, J.; Parker, S. E.; Ritter, T.: Mechanistic Insight Into High-Spin Iron(I)-Catalyzed Butadiene Dimerization. Organometallics (17), pp. 2923 - 2929 (2016)

Richter, F. H.; Sahraoui, L.; Schüth, F.: Polystyrene-Based Polymer Networks as Solid Acid Catalysts. Chemistry – A European Journal 22 (38), pp. 13563 - 13574 (2016)