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Zhang, Q.; Chen, X.; Cui, G.; Fang, W.-H.; Thiel, W. Concerted Asynchronous Hula-Twist Photoisomerization in the S65T/H148D Mutant of Green Fluorescent Protein. Angewandte Chemie International Edition 2014, 53, 8649–8653.

Cui, G.; Thiel, W. Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study. The Journal of Physical Chemistry Letters 2014, 5, 2682–2687.

Pavošević, F.; Neese, F.; Valeev, E. F. Geminal-Spanning Orbitals Make Explicitly Correlated Reduced-Scaling Coupled-Cluster Methods Robust, Yet Simple. The Journal of Chemical Physics 2014, 141, 054106.

Chakraborty, P.; Adhikary, J.; Samanta, S.; Escudero, D.; Castro, A. C.; Swart, M.; Ghosh, S.; Bauzá, A.; Frontera, A.; Zangrando, E.; Das, D. Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes. Crystal Growth & Design 2014, 14, 4111–4123.

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Gansäuer, A.; Karbaum, P.; Schmauch, D.; Einig, M.; Shi, L.; Anoop, A.; Neese, F. Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis. Chemistry – An Asian Journal 2014, 9, 2289–2294.

Seidel, R. W.; Goddard, R.; Breidung, J.; Jäger, E.-G. On the Solvent-Free Structure of a Jäger-Type Cobalt(II) N₂O₂-Chelate. Zeitschrift für anorganische und allgemeine Chemie 2014, 640, 1946–1952.

David, B.; Monkowius, U.; Rust, J.; Lehmann, C. W.; Hyzak, L.; Mohr, F. Gold(III) Compounds Containing a Chelating, Dicarbanionic Ligand Derived from 4,4′-di-Tert-Butylbiphenyl. Dalton Transactions 2014, 43, 11059–11066.

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Barbatti, M. Photorelaxation Induced by Water–Chromophore Electron Transfer. Journal of the American Chemical Society 2014, 136, 10246–10249.

Song, J.; Klein, E. L.; Neese, F.; Ye, S. The Mechanism of Homogeneous CO₂ Reduction by Ni(Cyclam): Product Selectivity, Concerted Proton–Electron Transfer and C–O Bond Cleavage. Inorganic Chemistry 2014, 53, 7500–7507.

Sparta, M.; Neese, F. Chemical Applications Carried out by Local Pair Natural Orbital Based Coupled-Cluster Methods. Chemical Society Reviews 2014, 43, 5032–5041.

Ren, H.; Wey, H.-Y.; Strebl, M.; Neelamegam, R.; Ritter, T.; Hooker, J. M. Synthesis and Imaging Validation of [¹⁸F]MDL100907 Enabled by Ni-Mediated Fluorination. ACS Chemistry Neuroscience 2014, 5, 611–615.

Schapiro, I.; Neese, F. SORCI for Photochemical and Thermal Reaction Paths: A Benchmark Study. Computational & Theoretical Chemistry 2014, 1040-1041, 84–98.

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West, A. C.; Barbatti, M.; Lischka, H.; Windus, T. L. Nonadiabatic Dynamics Study of Methaniminium with ORMAS: Challenges of Incomplete Active Spaces in Dynamics Simulations. Computational & Theoretical Chemistry 2014, 1040-1041, 158–166.

Gu, L.; Gopakumar, G.; Gualco, P.; Thiel, W.; Alcarazo, M. Bis- and Tris(Pyrazolyl)Borate/Methane-Stabilized P^III-Centered Cations. Chemistry - A European Journal 2014, 20, 8575–8578.

Maganas, D.; DeBeer, S.; Neese, F. Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-Ray Absorption Study of TiO₂ and CaF₂ Solids. Inorganic Chemistry 2014, 53, 6374–6385.