Fazzi, D.; Barbatti, M.; Thiel, W.: Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics. Journal of the American Chemical Society 138 (13), pp. 4502 - 4511 (2016)

Sun, Z.; Wikmark, Y.; Backvall, J.-E.; Reetz, M. T.: New Concepts for Increasing the Efficiency in Directed Evolution of Stereoselective Enzymes. Chemistry – A European Journal 22 (15), pp. 5046 - 5054 (2016)

Ye, S.; Bill, E.; Neese, F.: Electronic Structures of the [Fe(N₂)(SiP^iPr₃)]^+1/0/–1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States. Inorganic Chemistry 55 (7), pp. 3468 - 3474 (2016)

Bernert, T.; Ley, M. B.; Ruiz-Fuertes, J.; Fischer, M.; Felderhoff, M.; Weidenthaler, C.: Molecular structure of di­ethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study. Acta Crystallographica Section B 72 (2), pp. 232 - 240 (2016)

Callini, E.; Atakli, Z. O. K.; Hauback, B. C.; Orimo, S.-i.; Jensen, C.; Dornheim, M.; Grant, D.; Cho, Y. W.; Chen, P.; Hjörvarsson, B. et al.; de Jongh, P.; Weidenthaler, C.; Baricco, M.; Paskevicius, M.; Jensen, T. R.; Bowden, M. E.; Autrey, T. S.; Züttel, A.: Complex and liquid hydrides for energy storage. Applied Physics A 122 (4), 353 (2016)

Grewe, T.; Tüysüz, H.: Activated-Carbon-Templated Crystalline Tantalates for Photocatalytic Water Splitting. ChemNanoMat 2 (4), pp. 274 - 280 (2016)

Monaco, M. R.; Pupo, G.; List, B.: Phosphoric Acid Based Heterodimers in Asymmetric Catalysis. Synlett 27 (7), pp. 1027 - 1040 (2016)

Pérez-Navarro, M.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N.: Recent developments in biological water oxidation. Current Opinion in Chemical Biology 31 (4), pp. 113 - 119 (2016)

Sheppard, D. A.; Paskevicius, M.; Humphries, T. D.; Felderhoff, M.; Capurso, G.; Bellosta von Colbe, J.; Dornheim, M.; Klassen, T.; Ward, P. A.; Teprovich, J. A. et al.; Corgnale, C.; Zidan, R.; Grant, D. M.; Buckley, C. E.: Metal hydrides for concentrating solar thermal power energy storage. Applied Physics A 122 (4), pp. 1 - 15 (2016)

Soorholtz, M.; Jones, L. C.; Samuelis, D.; Weidenthaler, C.; White, R. J.; Titirici, M.-M.; Cullen, D. A.; Zimmermann, T.; Antonietti, M.; Maier, J. et al.; Palkovits, R.; Chmelka, B. F.; Schüth, F.: Local Platinum Environments in a Solid Analogue of the Molecular Periana Catalyst. ACS Catalysis 6 (4), pp. 2332 - 2340 (2016)

Urbanczyk, R.; Meggouh, M.; Moury, R.; Peinecke, K.; Peil, S.; Felderhoff, M.: Demonstration of Mg₂FeH₆ as heat storage material at temperatures up to 550 °C. Applied Physics A 122 (4), 122:315 (2016)

Werlé, C.; Goddard, R.; Philipps, P.; Farès, C.; Fürstner, A.: Structures of Reactive Donor/Acceptor and Donor/Donor Rhodium Carbenes in the Solid State and Their Implications for Catalysis. Journal of the American Chemical Society 138 (11), pp. 3797 - 3805 (2016)

Cui, H.; Goddard, R.; Pörschke, K.-R.; Hamacher, A.: Bispidin-9,9-diol Analogues of Cisplatin, Carboplatin, and Oxaliplatin: Synthesis, Structures, and Cytotoxicity. Inorganic Chemistry 55 (6), pp. 2986 - 2997 (2016)

Pereira Rodrigues, G.; Ventura, E.; Andrade do Monte, S.; Barbatti, M.: UV-Photoexcitation and Ultrafast Dynamics of HCFC-132b (CF₂ClCH₂Cl). Journal of Computational Chemistry 37 (7), pp. 675 - 683 (2016)

Aravena, D.; Neese, F.; Pantazis, D. A.: Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 12 (3), pp. 1148 - 1156 (2016)

Bistoni, G.; Belpassi, L.; Tarantelli, F.: Advances in Charge Displacement Analysis. Journal of Chemical Theory and Computation 12 (3), pp. 1236 - 1244 (2016)

Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; Thiel, W.: Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation 12 (3), pp. 1097 - 1120 (2016)

Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; Weber, W.; Steiger, R.; Scholten, M.; Thiel, W.: Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation 12 (3), pp. 1082 - 1096 (2016)

Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F.: SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. The Journal of Chemical Physics 144 (9), 094111 (2016)

Gnutt, D.; Ebbinghaus, S.; Heyden, M.: Vom Reagenzglas in die Zelle. Nachrichten aus der Chemie 64 (3), pp. 310 - 313 (2016)