Ciancaleoni, G.; Scafuri, N.; Bistoni, G.; Macchioni, A.; Tarantelli, F.; Zuccaccia, D.; Belpassi, L.: When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)₃]^0/– and [(L)Au(CO)]^0/+. Inorganic Chemistry 53 (18), pp. 9907 - 9916 (2014)

Loerbroks, C.; van Rijn, J.; Ruby, M.-P.; Tong, Q.; Schüth, F.; Thiel, W.: Reactivity of Metal Catalysts in Glucose–Fructose Conversion. Chemistry - A European Journal 20 (38), pp. 12298 - 12309 (2014)

Al Shaal, M. G.; Hausoul, P. J. C.; Palkovits, R.: Efficient, solvent-free hydrogenation of α-angelica lactone catalysed by Ru/C at atmospheric pressure and room temperature. Chemical Communications 50 (71), pp. 10206 - 10209 (2014)

Heyden, M.: Ist Wasser immer gleich Wasser? – Einflüsse von Biomolekülen auf das Wasser ihrer Hydrathülle. GIT Labor-Fachzeitschrift (9), pp. 48 - 51 (2014)

Heyden, M.; Schwaab, G.; Havenith, M.: Comment on “Hydration and Mobility of Trehalose in Aqueous Solution”. The Journal of Physical Chemistry B 118 (36), pp. 10802 - 10805 (2014)

Altun, A.; Breidung, J.; Neese, F.; Thiel, W.: Correlated Ab Initio and Density Functional Studies on H₂ Activation by FeO⁺. Journal of Chemical Theory and Computation 10 (9), pp. 3807 - 3820 (2014)

Bravo-Rodriguez, K.; Ismail-Ali, A. F.; Klopries, S.; Kushnir, S.; Schulz, F.; Sanchez-Garcia, E.; Ismail, S.; Fansa, E. K.; Wittinghofer, A.: Predicted Incorporation of Non-native Substrates by a Polyketide Synthase Yields Bioactive Natural Product Derivatives. ChemBioChem: A European Journal of Chemical Biology 15 (13), pp. 1991 - 1997 (2014)

Maganas, D.; Kristiansen, P.; Duda, L.-C.; Knop-Gericke, A.; DeBeer, S.; Schlögl, R.; Neese, F.: Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO₂. The Journal of Physical Chemistry C 118 (35), pp. 20163 - 20175 (2014)

Liu, W.; Christian, J. H.; Al-Oweini, R.; Bassil, B. S.; van Tol, J.; Atanasov, M.; Neese, F.; Dalal, N. S.; Kortz, U.: Synthesis, Detailed Characterization, and Theoretical Understanding of Mononuclear Chromium(III)-Containing Polyoxotungstates [Cr^III(HX^VW₇O₂₈)₂]^13– (X = P, As) with Exceptionally Large Magnetic Anisotropy. Inorganic Chemistry 53 (17), pp. 9274 - 9283 (2014)

Gulzar, N.; Schweitzer-Chaput, B.; Klussmann, M.: Oxidative coupling reactions for the functionalisation of C–H bonds using oxygen. Catalysis Science & Technology 4 (9), pp. 2778 - 2796 (2014)

Loerbroks, C.; Böker, B.; Cordes, J.; Barrett, A. G. M.; Thiel, W.: Spiroaminals – Crystal Structure and Computational Investigation of Conformational Preferences and Tautomerization Reactions. European Journal of Organic Chemistry (25), pp. 5476 - 5486 (2014)

Marchione, D.; Belpassi, L.; Bistoni, G.; Macchioni, A.; Tarantelli, F.; Zuccaccia, D.: The Chemical Bond in Gold(I) Complexes with N-Heterocyclic Carbenes. Organometallics 33 (16), pp. 4200 - 4208 (2014)

Seidel, G.; Fürstner, A.: A Novel Boron Heterocycle Comprised of an Inner Boronium/Borate Adduct. Organometallics 33 (16), pp. 4336 - 4339 (2014)

Roiban, G.-D.; Agudo Torres, R.; Ilie, A.; Londsdale, R.; Reetz, M. T.: CH-activating oxidative hydroxylation of 1-tetralones and related compounds with high regio- and stereoselectivity. Chemical Communications 50 (92), pp. 14310 - 14313 (2014)

Cox, N.; Retegan, M.; Neese, F.; Pantazis, D. A.; Boussac, A.; Lubitz, W.: Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation. Science 345 (6198), pp. 804 - 808 (2014)

Fujimoto, T.; Becker, F.; Ritter, T.: PhenoFluor: Practical Synthesis, New Formulation, and Deoxyfluorination of Heteroaromatics. Organic Process Research & Development 18 (8), pp. 1041 - 1044 (2014)

Pantazis, D. A.; Neese, F.: All‐electron basis sets for heavy elements. Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), pp. 363 - 374 (2014)

Ferrini, P.; Rinaldi, R.: Inside Cover: Catalytic Biorefining of Plant Biomass to Non-Pyrolytic Lignin Bio-Oil and Carbohydrates through Hydrogen Transfer Reactions. Angewandte Chemie International Edition 53 (33), p. 8526 - 8526 (2014)

Ferrini, P.; Rinaldi, R.: Catalytic Biorefining of Plant Biomass to Non-Pyrolytic Lignin Bio-Oil and Carbohydrates through Hydrogen Transfer Reactions. Angewandte Chemie International Edition 53 (33), pp. 8634 - 8639 (2014)

Fürstner, A.: Catalysis for Total Synthesis: A Personal Account. Angewandte Chemie International Edition 53 (33), pp. 8587 - 8598 (2014)