Al Shaal, M. G.; Calin, M.; Delidovich, I.; Palkovits, R. Microwave-Assisted Reduction of Levulinic Acid with Alcohols Producing γ-Valerolactone in the Presence of a Ru/C Catalyst. Catalysis Communications 2016, 75, 65–68.

Xia, S.-H.; Cui, G.; Fang, W.-H.; Thiel, W. How Photoisomerization Drives Peptide Folding and Unfolding: Insights from QM/MM and MM Dynamics Simulations. Angewandte Chemie International Edition 2016, 55, 2067–2072.

Bistoni, G.; Rampino, S.; Scafuri, N.; Ciancaleoni, G.; Zuccaccia, D.; Belpassi, L.; Tarantelli, F. How π Back-Donation Quantitatively Controls the CO Stretching Response in Classical and non-Classical Metal Carbonyl Complexes. Chemical Science 2016, 7, 1174–1184.

Crivello, J.-C.; Denys, R. V.; Dornheim, M.; Felderhoff, M.; Grant, D. M.; Huot, J.; Jensen, T. R.; de Jongh, P.; Latroche, M.; Walker, G. S.; Webb, C. J.; Yartys, V. A. Mg-Based Compounds for Hydrogen and Energy Storage. Applied Physics A 2016, 122, 85.

Patil, M.; Thiel, W. Mechanism of Ylide Transfer to ­Carbonyl Compounds: Density Functional Calculations. European Journal of Organic Chemistry 2016, No. 4, 830–839.

Clough, M. T.; Geyer, K.; Hunt, P. A.; McIntosh, A. J. S.; Rowe, R.; Welton, T.; White, A. J. P. Azoniaspiro Salts: Towards Bridging the Gap between Room-Temperature Ionic Liquids and Molten Salts. Physical Chemistry Chemical Physics 2016, 18, 3339–3351.

Yin, J.; Wang, Z.; Fazzi, D.; Shen, Z.; Soci, C. First-Principles Study of the Nuclear Dynamics of Doped Conjugated Polymers. The Journal of Physical Chemistry C 2016, 120, 1994–2001.

Preshlock, S.; Tredwell, M.; Gouverneur, V. ¹⁸F-Labeling of Arenes and Heteroarenes for Applications in Positron Emission Tomography. Chemical Reviews 2016, 116, 719–766.

Werncke, G.; Suturina, E. A.; Bunting, P. C.; Vendier, L.; Long, J. R.; Atanasov, M.; Neese, F.; Sabo‐Etienne, S.; Bontemps, S. Homoleptic Two‐Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I). Chemistry – A European Journal 2016, 22, 1668–1674.

Ahlers, A.; de Haro, T.; Gabor, B.; Fürstner, A. Concise Total Synthesis of Enigmazole A. Angewandte Chemie International Edition 2016, 55, 1406–1411.

Sun, Z.; Lonsdale, R.; Ilie, A.; Li, G.; Zhou, J.; Reetz, M. T. Catalytic Asymmetric Reduction of Difficult-to-Reduce Ketones: Triple Code Saturation Mutagenesis of an Alcohol Dehydrogenase. ACS Catalysis 2016, 6, 1598–1605.

Sun, Z.; Lonsdale, R.; Li, G.; Li, A.; Wang, J.; Reetz, M. T. Structure-Guided Triple-Code Saturation Mutagenesis: Efficient Tuning of the Stereoselectivity of an Epoxide Hydrolase. ACS Catalysis 2016, 6, 1590–1597.

Dutta, A. K.; Neese, F.; Izsák, R. Speeding up Equation of Motion Coupled Cluster Theory with the Chain of Spheres Approximation. The Journal of Chemical Physics 2016, 144, 034102.

Gommes, C. J.; Prieto, G.; de Jongh, P. E. Small-Angle Scattering Analysis of Empty or Loaded Hierarchical Porous Materials. The Journal of Physical Chemistry C 2016, 120, 1488–1506.

Krewald, V.; Retegan, M.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst. Inorganic Chemistry 2016, 55, 488–501.

Mondal, S.; Bykova, E.; Dey, S.; Ali, S. I.; Dubrovinskaia, N.; Dubrovinsky, L.; Parakhonskiy, G.; van Smaalen, S. Disorder and Defects are not Intrinsic to Boron Carbide. Scientific Reports 2016, 6, 19330.

Heggen, B.; Patil, M.; Thiel, W. Cyclization of an α,β-Unsaturated Hydrazone Catalyzed by a BINOL-Phosphoric Acid: Pericyclic or Not? Journal of Computational Chemistry 2016, 37, 280–285.

Legnani, L.; Morandi, B. Direct Catalytic Synthesis of Unprotected 2‐Amino‐1‐Phenylethanols from Alkenes by Using Iron(II) Phthalocyanine. Angewandte Chemie International Edition 2016, 55, 2248–2251.

Riplinger, C.; Pinski, P.; Becker, U.; Valeev, E. F.; Neese, F. Sparse Maps—A Systematic Infrastructure for Reduced-Scaling Electronic Structure Methods. II. Linear Scaling Domain Based Pair Natural Orbital Coupled Cluster Theory. The Journal of Chemical Physics 2016, 144, 024109.

Tuna, D.; Domcke, W. Excited-State Deactivation in 8-Oxo-Deoxyguanosine: Comparison between Anionic and Neutral Forms. Physical Chemistry Chemical Physics 2016, 18, 947–955.