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Pavošević, F.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E. F. SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals. The Journal of Chemical Physics 2016, 144, 144109.

Boess, E.; Wolf, L. M.; Malakar, S.; Salamone , M.; Bietti, M.; Thiel, W.; Klussmann, M. Competitive Hydrogen Atom Transfer to Oxyl- and Peroxyl Radicals in the Cu-Catalyzed Oxidative Coupling of N-Aryl Tetrahydroisoquinolines Using tert-Butyl Hydroperoxide. ACS Catalysis 2016, Nr. 6, 3253–3261.

Hoover, A. J.; Lazari, M.; Ren, H.; Narayanam, M. K.; Murphy, J. M.; van Dam, R. M.; Hooker, J. M.; Ritter, T. A Transmetalation Reaction Enables the Synthesis of [18F]5-Fluorouracil from [18F]Fluoride for Human PET Imaging. Organometallics 2016, 35, 1008–1014.

Hoover, A. J.; Lazari, M.; Ren, H.; Narayanam, M. K.; Murphy, J. M.; van Dam, R. M.; Hooker, J. M.; Ritter, T. A Transmetalation Reaction Enables the Synthesis of [¹⁸F]5-Fluorouracil from [¹⁸F]Fluoride for Human PET Imaging. Organometallics 2016, 35, 1008–1014.

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 2016, 138, 4502–4511.

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 2016, 22, 5046–5054.

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 2016, 55, 3468–3474.

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 2016, 72, 232–240.

Callini, E.; Atakli, Z. O. K.; Hauback, B. C.; Orimo, S.-ichi; Jensen, C.; Dornheim, M.; Grant, D.; Cho, Y. W.; Chen, P.; Hjörvarsson, B.; 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 2016, 122, 353.

Grewe, T.; Tüysüz, H. Activated-Carbon-Templated Crystalline Tantalates for Photocatalytic Water Splitting. ChemNanoMat 2016, 2, 274–280.

Monaco, M. R.; Pupo, G.; List, B. Phosphoric Acid Based Heterodimers in Asymmetric Catalysis. Synlett 2016, 27, 1027–1040.

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

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.; Corgnale, C.; Zidan, R.; Grant, D. M.; Buckley, C. E. Metal hydrides for concentrating solar thermal power energy storage. Applied Physics A 2016, 122, 1–15.

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

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 2016, 122, 122:315.

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 2016, 138, 3797–3805.

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 2016, 55, 2986–2997.

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

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