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Marlow, F.; Hullermann, A.; Messmer, L. Is the Charge Transport in Dye-Sensitized Solar Cells Really Understood? Advanced Materials 2015, 27, 2447–2452.

Atanasov, M.; Aravena, D.; Suturina, E.; Bill, E.; Maganas, D.; Neese, F. First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets. Coordination Chemistry Reviews 2015, 289-290, 177–214.

Fazzi, D.; Caironi, M. Multi-length-scale relationships between the polymer molecular structure and charge transport: the case of poly-naphthalene diimide bithiophene. Physical Chemistry Chemical Physics 2015, 17, 8573–8590.

Liakos, D. G.; Sparta, M.; Kesharwani, M. K.; Martin, J. M. L.; Neese, F. Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. Journal of Chemical Theory and Computation 2015, 11, 1525–1539.

Sokkar, P.; Boulanger, E.; Thiel, W.; Sanchez-Garcia, E. Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems. Journal of Chemical Theory and Computation 2015, 11, 1809–1818.

Trotus, I.-T.; Zimmermann, T.; Duyckaerts, N.; Geboers, J.; Schüth, F. Butadiene from acetylene–ethylene cross-metathesis. Chemical Communications 2015, 51, 7124–7127.

Arbelo-González, W.; Bonnet, L.; García-Vela, A. Semiclassical Wigner theory of photodissociation in three dimensions: Shedding light on its basis. The Journal of Chemical Physics 2015, 142, 134111–134111-134111–134114.

Chang, X.-P.; Cui, G.; Fang, W.-H.; Thiel, W. Mechanism for the Nonadiabatic Photooxidation of Benzene to Phenol: Orientation-Dependent Proton-Coupled Electron Transfer. ChemPhysChem 2015, 16, 933–937.

Dreier, A.; Goddard, R.; Pörschke, K.-R.; Gamrad, W. Cation–Cation Pairing by N-C-H···O Hydrogen Bonds. Angewandte Chemie International Edition 2015, 54, 4482–4487.

Gaggioli, C. A.; Ciancaleoni, G.; Biasiolo, L.; Bistoni, G.; Zuccaccia, D.; Belpassi, L.; Belanzoni, P.; Tarantelli, F. Anomalous ligand effect in gold(I)-catalyzed intramolecular hydroamination of alkynes. Chemical Communications 2015, 51, 5990–5993.

Hanke, K.; Kaufmann, M.; Schwaab, G.; Havenith, M.; Wolke, C. T.; Gorlova, O.; Johnson, M. A.; Prasad Kar, B.; Sander, W.; Sanchez-Garcia, E. Understanding the ionic liquid [NC₄₁₁₁][NTf₂] from individual building blocks: an IR-spectroscopic study. Physical Chemistry Chemical Physics 2015, 17, 8518–8529.

Luska, K. L.; Migowski; Leitner, W. Ionic liquid-stabilized nanoparticles as catalysts for the conversion of biomass. Green Chemistry 2015, 17, 3195–3206.

Mondal, B.; Song, J.; Neese, F.; Ye, S. Bio-inspired mechanistic insights into CO₂ reduction. Current Opinion in Chemical Biology 2015, 25, 103–109.

Noohinejad, L.; Mondal, S.; Ali, S. I.; Dey, S.; van Smaalen, S.; Schönleber, A. Resonance-stabilized partial proton transfer in hydrogen bonds of incommensurate phenazine– chloranilic acid. Acta Crystallographica Section B 2015, 71, 228–234.

Fazzi, D.; Barbatti, M.; Thiel, W. Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. Physical Chemistry Chemical Physics 2015, 17, 7787–7799.

Loerbroks, C.; Boulanger, E.; Thiel, W. Solvent Influence on Cellulose 1,4-β-Glycosidic Bond Cleavage: A Molecular Dynamics and Metadynamics Study. Chemistry – A European Journal 2015, 21, 5477–5487.

Shi, H.; Babinski, D. J.; Ritter, T. Modular C-H Functionalization Cascade of Aryl Iodides. Journal of the American Chemical Society 2015, 137, 3775–3778.

Fuchs, M.; Fürstner, A. trans-Hydrogenation: Application to a Concise and Scalable Synthesis of Brefeldin A. Angewandte Chemie International Edition 2015, 54, 3978–3982.

Huang, S.; Kötzner, L.; De, C. K.; List, B. Catalytic Asymmetric Dearomatizing Redox Cross Coupling of Ketones with Aryl Hydrazines Giving 1,4-Diketones. Journal of the American Chemical Society 2015, 137, 3446–3449.