Barbatti, M.: Computational Reference Data for the Photochemistry of Cyclobutane Pyrimidine Dimers. ChemPhysChem 15 (15), pp. 3342 - 3354 (2014)

Escudero, D.; Thiel, W.: Exploring the Triplet Excited State Potential Energy Surfaces of a Cyclometalated Pt(II) Complex: Is There Non-Kasha Emissive Behavior? Inorganic Chemistry 53 (20), pp. 11015 - 11019 (2014)

Götze, J.; Kröner, D.; Banerjee, S.; Karasulu, B.; Thiel, W.: Carotenoids as a Shortcut for Chlorophyll Soret-to-Q Band Energy Flow. ChemPhysChem 15 (15), pp. 3392 - 3401 (2014)

Loh, C. C. J.; Chauhan, P.; Hack, D.; Lehmann, C. W.; Enders, D.: Rapid Asymmetric Synthesis of Highly Functionalized Indanols via a Michael/Henry Organocascade with Submol% Squaramide Catalyst Loadings. Advanced Synthesis & Catalysis 356 (14-15), pp. 3181 - 3186 (2014)

Urbanczyk, R.; Peinecke, K.; Felderhoff, M.; Hauschild, K.; Kersten, W.; Peil, S.; Bathen, D.: Aluminium alloy based hydrogen storage tank operated with sodium aluminium hexahydride Na₃AlH₆. International Journal of Hydrogen Energy 39 (30), pp. 17118 - 17128 (2014)

Kollmar, C.; Neese, F.: The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets. The Journal of Chemical Physics 141 (13), 134106 (2014)

Beydoun, K.; Ghattas, G.; Thenert, K.; Klankermayer, J.; Leitner, W.: Ruthenium-Catalyzed Reductive Methylation of Imines Using Carbon Dioxide and Molecular Hydrogen. Angewandte Chemie International Edition 53 (41), pp. 11010 - 11014 (2014)

Lhermet, R.; Fürstner, A.: Cross-Metathesis of Terminal Alkynes. Chemistry - A European Journal 20 (41), pp. 13188 - 13193 (2014)

Seidel, R. W.; Goddard, R.; Oppel, I. M.: Isomorphous free-base, Ni(II)- and Cu(II)-5,10,15,20-tetra(4-hydroxyphenyl)porphyrin nitrobenzene hexasolvates with tetragonal 3D hydrogen-bonded network structures. CrystEngComm 16 (45), pp. 10505 - 10511 (2014)

Zapata-Rivera, J.; Caballol, R.; Calzado, C. J.; Liakos, D. G.; Neese, F.: On the Reaction Mechanism of the Complete Intermolecular O₂ Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands. Chemistry – A European Journal 20 (41), pp. 13296 - 13304 (2014)

Deng, X.; Tüysüz, H.: Cobalt-Oxide-Based Materials as Water Oxidation Catalyst: Recent Progress and Challenges. ACS Catalysis 4 (10), pp. 3701 - 3714 (2014)

Rumpel, S.; Siebel, J. F.; Farès, C.; Duan, J.; Reijerse, E.; Happe, T.; Lubitz, W.; Winkler, M.: Enhancing hydrogen production of microalgae by redirecting electrons from photosystem I to hydrogenase. Energy & Environmental Science 7 (10), pp. 3296 - 3301 (2014)

Sharma, S.; Sivalingam, K.; Neese, F.; Chan, G. K.-L.: Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics. Nature Chemistry 6 (10), pp. 927 - 933 (2014)

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, pp. 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), pp. 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), pp. 13399 - 13409 (2014)

Cui, G.; Thiel, W.: Generalized trajectory surface-hopping method for internal conversion and intersystem crossing. The Journal of Chemical Physics 141, pp. 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), pp. 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), pp. 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), pp. 5584 - 5593 (2014)