Journal Article (223)

2013
Journal Article
Kim, J. H.; Čorić, I.; Vellalath, S.; List, B. The Catalytic Asymmetric Acetalization. Angewandte Chemie International Edition 2013, 52, 4474–4477.
Journal Article
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.
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Danovich, D.; Shaik, S.; Neese, F.; Echeverría, J.; Aullón, G.; Alvarez, S. Understanding the Nature of the CH···HC Interactions in Alkanes. Journal of Chemical Theory and Computation 2013, 9, 1977–1991.
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Powers, D. C.; 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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van de Vyver, S.; Helsen, S.; Geboers, J.; Yu, F.; Thomas, J.; Smet, M.; Dehaen, W.; Roman-Leshkov, Y.; Hermans, I.; Sels, B. 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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Patil, M.; Loerbroks, C.; Thiel, W. Mechanism of the Pummerer Reaction: A Computational Study. Organic Letters 2013, 15, 1682–1685.
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Li, F.; Bravo-Rodriguez, K.; Phillips, C.; Seidel, R. W.; Wieberneit, F.; Stoll, R.; Doltsinis, N. L.; Sánchez-García, E.; Sander, W. 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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Ruckenbauer, M.; Barbatti, M.; Müller, T.; Lischka, H. 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.
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Hintermair, U.; Franciò, G.; 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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Compeotto, I.; 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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Xue, G.; Geng, C.; Ye, S.; Fiedler, A. T.; Neese, F.; Que Jr., L. Hydrogen-Bonding Effects on the Reactivity of [X–FeIII–O–FeIV═O] (X = OH, F) Complexes Toward C–H Bond Cleavage. Inorganic Chemistry 2013, 52, 3976–3984.
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Götze, J. P.; Thiel, W. TD-DFT and DFT/MRCI Study of Electronic Excitations in Violaxanthin and Zeaxanthin. Chemical Physics 2013, 415, 247–255.
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Lababidi, S.; Panda, S. K.; Andersson, J. T.; Schrader, W. Deep Well Deposits: Effects of Extraction on Mass Spectrometric Results. Energy & Fuels 2013, 27, 1236–1245.
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Čorić, I.; Kim, J. H.; Vlaar, T.; Patil, M.; Thiel, W.; List, B. Brønsted Acid Catalyzed Asymmetric SN2-Type O-Alkylations. Angewandte Chemie International Edition 2013, 52, 3490–3493.
Journal Article
Crespo-Otero, R.; Bravo-Rodriguez, K.; Roy, S.; Benighaus, T.; Thiel, W.; Sander, W.; Sánchez-García, E. Interactions of Aromatic Radicals with Water. ChemPhysChem 2013, 14, 805–811.
Journal Article
Crespo-Otero, R.; Mardyukov, A.; Sánchez-García, E.; Barbatti, M.; Sander, W. Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics. ChemPhysChem 2013, 14, 827–836.
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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.
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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.
Journal Article
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.
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