Zeitschriftenartikel (223)
2013
Zeitschriftenartikel
Kim, J. H.; Čorić, I.; Vellalath, S.; List, B. The Catalytic Asymmetric Acetalization. Angewandte Chemie International Edition 2013, 52, 4474–4477.
Zeitschriftenartikel
Roemelt, M.; Neese, F. Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function. The Journal of Physical Chemistry A 2013, 117, 3069–3083.
Zeitschriftenartikel
Neese, F.; ; ; Understanding the Nature of the CH···HC Interactions in Alkanes. Journal of Chemical Theory and Computation 2013, 9, 1977–1991.
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Zeitschriftenartikel
Ritter, T. A Transition State Analogue for the Oxidation of Binuclear Palladium(II) to Binuclear Palladium(III) Complexes. Organometallics 2013, 32, 2042–2045.
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Geboers, J.; ; ; ; ; ; ; From cellulose to a potential substitute for bisphenol A: The design, application, and mechanistic understanding of a hyperbranched catalytic approach. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2013, 245, 160-CATL.
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Zeitschriftenartikel
Patil, M.; Loerbroks, C.; Thiel, W. Mechanism of the Pummerer Reaction: A Computational Study. Organic Letters 2013, 15, 1682–1685.
Zeitschriftenartikel
Bravo-Rodriguez, K.; ; ; ; ; ; Sánchez-García, E.; Conformation and Dynamics of a Cyclic Disulfide-Bridged Peptide: Effects of Temperature and Solvent. The Journal of Physical Chemistry B 2013, 117, 3560–3570.
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Zeitschriftenartikel
Barbatti, M.; ; Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment. The Journal of Physical Chemistry A 2013, 117, 2790–2799.
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Brewitz, L.; Llaveria Cros, J.; Yada, A.; Fürstner, A. Formal Total Synthesis of the Algal Toxin (−)-Polycavernoside A. Chemistry – A European Journal 2013, 19, 4532–4537.
Zeitschriftenartikel
Leitner, W. A Fully Integrated Continuous-Flow System for Asymmetric Catalysis: Enantioselective Hydrogenation with Supported Ionic Liquid Phase Catalysts Using Supercritical CO2 as the Mobile Phase. Chemistry - A European Journal 2013, 19, 4538–4547.
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Zeitschriftenartikel
Acevedo-Rocha, C. G. Hijacking nature-new approaches to unravel enzyme mechanisms and engineer improved biocatalysts. EMBO Reports 2013, 14, 299–301.
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Zeitschriftenartikel
Götze, J. P.; Thiel, W. TD-DFT and DFT/MRCI study of electronic excitations in Violaxanthin and Zeaxanthin. Chemical Physics 2013, 415, 247–255.
Zeitschriftenartikel
Lababidi, S.; Panda, S. K.; ; Schrader, W. Deep Well Deposits: Effects of Extraction on Mass Spectrometric Results. Energy & Fuels 2013, 27, 1236–1245.
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Crespo-Otero, R.; Bravo-Rodriguez, K.; ; Benighaus, T.; Thiel, W.; ; Sánchez-García, E. Interactions of Aromatic Radicals with Water. ChemPhysChem 2013, 14, 805–811.
Zeitschriftenartikel
Crespo-Otero, R.; ; Sánchez-García, E.; Barbatti, M.; Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics. ChemPhysChem 2013, 14, 827–836.
Zeitschriftenartikel
Ganyushin, D.; Neese, F. A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors. The Journal of Chemical Physics 2013, 138, 104113.
Zeitschriftenartikel
Sandhoefer, B.; Kossmann, S.; Neese, F. Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller–Plesset perturbation theory and the second-order Douglas–Kroll–Hess transformation. The Journal of Chemical Physics 2013, 138, 104102.
Zeitschriftenartikel
Kampa, M.; Pandelia, M.-E.; Lubitz, W.; van Gastel, M.; Neese, F. A Metal–Metal Bond in the Light-Induced State of [NiFe] Hydrogenases with Relevance to Hydrogen Evolution. Journal of the American Chemical Society 2013, 135, 3915–3925.