Journal Article (205)
2012
Journal Article
Pintér, Á.; Klussmann, M. Sulfonic Acid-Catalyzed Autoxidative Carbon-Carbon Coupling Reaction under Elevated Partial Pressure of Oxygen. Advanced Synthesis and Catalysis 2012, No. 354, 701–711.
Journal Article
Lehmann, C. W. Synthesis, Structures, and CO Releasing Properties of Two Tricarbonyl Manganese(I) Complexes. Zeitschrift für anorganische und allgemeine Chemie 2012, 638, 543–456.
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Lehmann, S. A.; ; ; Haenel, M.; ; Polymorphic Enzymes, Urinary Bladder Cancer Risk and Structural Change in the Local Industry. NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY 2012, 385, 66–66.
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Gomez, H.; Polyak, I.; Thiel, W.; ; Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-α-1,4-Galactosyltransferase C Transfers α-Galactose Via an Oxocarbenium Ion-Like Transition State. Journal of the American Chemical Society 2012, 134, 4743–4752.
Journal Article
Seidel, G.; Fürstner, A. Suzuki Reactions of Extended Scope: the ‘9-MeO-9-BBN Variant’ as a Complementary Format for Cross-Coupling. Chemical Communications 2012, 48, 2055–2070.
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Lu, Y.; Weingart, O.; Thiel, W. Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile. The Journal of Physical Chemistry A 2012, 116, 1510–1518.
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Hansen, A.; Neese, F.; Accurate Thermochemistry from a Parameterized Coupled-Cluster Singles and Doubles Model and a Local Pair Natural Orbital Based Implementation for Applications to Larger Systems. The Journal of Chemical Physics 2012, 136, 064101.
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Marlow, F.; Deng, T. S. Synthesis of Monodisperse Polystyrene@Vinyl-SiO2 Core-Shell Particles and Hollow SiO2 Spheres. CHEMISTRY OF MATERIALS 2012, 24, 536–546.
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Neese, F. Detailed QM/MM Study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin. Journal of Chemical Theory and Computation 2012, 8, 563–574.
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Iglesias Sigüenza, F. J.; Alcarazo, M. Fullerenes as Neutral Carbon-Based Lewis Acids. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 2012, 51, 1523–1524.
Journal Article
Iglesias Sigüenza, F. J.; Alcarazo, M. Fullerene als Neutrale Kohlenstoffbasierte Lewis-Säuren. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 2012, 124, 1553–1555.
Journal Article
Benitez Romero, M. J.; ; ; ; ; ; ; ; ; ; ; ; Self-Assembled Iron Oxide Nanoparticle Multilayer: x-Ray and Polarized Neutron Reflectivity. NANOTECHNOLOGY 2012, 23, 2–12.
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Polyak, I.; Reetz, M. T.; Thiel, W. Quantum Mechanical/Molecular Mechanical Study on the Mechanism of the Enzymatic Baeyer-Villiger Reaction. Journal of the American Chemical Society 2012, 134, 2732–2741.
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Barbatti, M.; ; Electronic Spectra of Nitroethylene. International Journal of Quantum Chemistry 2012, 112, 1225–1232.
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Thiel, W.; On the Effect of a Variation of the Force Field, Spatial Boundary Condition and Size of the QM Region in QM/MM MD Simulations. Journal of Computational Chemistry 2012, 33, 363–378.
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; Electronic Laboratory Notebook: The Academic Point of View. Journal of Chemical Information and Modeling 2012, 52, 293–301.
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Neese, F. The ORCA Program System. Wiley Interdisciplinary Reviews: Computational Molecular Science 2012, 2, 73–78.
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Sánchez-García, E.; Crespo-Otero, R.; ; ; Thiel, W. Understanding Rhodopsin Mutations Linked to the Retinitis Pigmentosa Disease: a QM/MM and DFT/MRCI Study. The Journal of Physical Chemistry B 2012, 116, 1060–1076.
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Journal Article
Augustyniak, W.; Brzezinska, A. A.; ; ; ; ; Reetz, M. T. Biophysical Characterization of Mutants of Bacillus Subtilis Lipase Evolved for Thermostability: Factors Contributing to Increased Activity Retention. Protein Science 2012, 21, 487–497.