Zeitschriftenartikel (205)

2014
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Wang, F.; Mielby, J.; Richter, F. H.; Wang, G.; Prieto, G.; Kasama, T.; Weidenthaler, C.; Bongard, H.-J.; Kegnæs, S.; Fürstner, A.; Schüth, F. A Polyphenylene Support for Pd Catalysts with Exceptional Catalytic Activity. Angewandte Chemie International Edition 2014, 53, 8645–8648.
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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.
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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.
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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.
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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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Ramakrishnan, R.; Dral, P. O.; Rupp, M.; von Lilienfeld, O. A. Quantum chemistry structures and properties of 134 kilo molecules. Scientific Data 2014, 1, 140022/1–7.
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Bjornsson, R.; Lima, F. A.; Spatzal, T.; Weyhermüller, T.; Glatzel, P.; Bill, E.; Einsle, O.; Neese, F.; DeBeer, S. Identification of a spin-coupled Mo(III) in the nitrogenase iron–molybdenum cofactor. Chemical Science 2014, 5, 3096–3103.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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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Monaco, M. R.; Prévost, S.; List, B. Organocatalytic Asymmetric Hydrolysis of Epoxides. Angewandte Chemie International Edition 2014, 53, 8142–8145.
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Barbatti, M. Photorelaxation Induced by Water–Chromophore Electron Transfer. Journal of the American Chemical Society 2014, 136, 10246–10249.
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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.
Zeitschriftenartikel
Sparta, M.; Neese, F. Chemical applications carried out by local pair natural orbital based coupled-cluster methods. Chemical Society Reviews 2014, 43, 5032–5041.
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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.
Zeitschriftenartikel
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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Sen, K.; Crespo-Otero, R.; Thiel, W.; Barbatti, M. Electronic structure of fullerene-squaraine complexes for photovoltaic devices. Computational & Theoretical Chemistry 2014, 1040-1041, 237–242.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Gu, L.; Gopakumar, G.; Gualco, P.; Thiel, W.; Alcarazo, M. Bis- and Tris(pyrazolyl)borate/Methane-Stabilized PIII-Centered Cations. Chemistry - A European Journal 2014, 20, 8575–8578.
Zeitschriftenartikel
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.
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