Nikiforov, A.; Gamez, J. A.; Thiel, W.; Huix-Rotllant, M.; Filatov, M. Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules. The Journal of Chemical Physics 2014, 141, 124122/1–124122/16.

Sander, W.; Roy, S.; Bravo-Rodriguez, K.; Grote, D.; Sanchez-Garcia, E. The Benzylperoxyl Radical as a Source of Hydroxyl and Phenyl Radicals. Chemistry – A European Journal 2014, 20, 12917–12923.

Shafaat, H. S.; Griese, J. J.; Pantazis, D. A.; Roos, K.; Andersson, C. S.; Popović-Bijelić, A.; Gräslund, A.; Siegbahn, P. E. M.; Neese, F.; Lubitz, W.; Högbom, M.; Cox, N. Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors: R2lox and R2c Proteins. Journal of the American Chemical Society 2014, 136, 13399–13409.

Cui, G.; Thiel, W. Generalized trajectory surface-hopping method for internal conversion and intersystem crossing. The Journal of Chemical Physics 2014, 141, 124101/1–124101/13.

Crespo-Otero, R.; Mardykov, A.; Sanchez-Garcia, E.; Sander, W.; Barbatti, M. Photo-stability of peptide-bond aggregates: N-methylformamide dimers. Physical Chemistry Chemical Physics 2014, 16, 18877–18887.

Idé, J.; Fazzi, D.; Casalegno, M.; Meille, S. V.; Raos, G. Electron transport in crystalline PCBM-like fullerene derivatives: a comparative computational study. Journal of Materials Chemistry C: Materials for Optical and Electronic Devices 2014, 2, 7313–7325.

D'Innocenzo, V.; Luzio, A.; Petrozza, A.; Fazzi, D.; Caironi, M. Nature of Charge Carriers in a High Electron Mobility Naphthalenediimide Based Semiconducting Copolymer. 2014, 24, 5584–5593.

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 2014, 53, 9907–9916.

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 2014, 20, 12298–12309.

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 2014, 50, 10206–10209.

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

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

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 2014, 10, 3807–3820.

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 2014, 15, 1991–1997.

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 2014, 118, 20163–20175.

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 2014, 53, 9274–9283.

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

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 2014, Nr. 25, 5476–5486.

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

Seidel, G.; Fürstner, A. A Novel Boron Heterocycle Comprised of an Inner Boronium/Borate Adduct. Organometallics 2014, 33, 4336–4339.