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 141, S. 124122/1 - 124122/16 (2014)

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 20 (40), S. 12917 - 12923 (2014)

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. et al.; Högbom, M.; Cox, N.: Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors: R2lox and R2c Proteins. Journal of the American Chemical Society 136 (38), S. 13399 - 13409 (2014)

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

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 16 (35), S. 18877 - 18887 (2014)

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 2 (35), S. 7313 - 7325 (2014)

D'Innocenzo, V.; Luzio, A.; Petrozza, A.; Fazzi, D.; Caironi, M.: Nature of Charge Carriers in a High Electron Mobility Naphthalenediimide Based Semiconducting Copolymer. Advanced Functional Materials 24 (35), S. 5584 - 5593 (2014)

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), S. 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), S. 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), S. 10206 - 10209 (2014)

Heyden, M.: Ist Wasser immer gleich Wasser? – Einflüsse von Biomolekülen auf das Wasser ihrer Hydrathülle. GIT Labor-Fachzeitschrift (9), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 4200 - 4208 (2014)

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