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.

Mohr, F.; Niesel, J.; Schatzschneider, U.; 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.

Ovsiannikov, D.; Selinski, S.; Lehmann, S. A.; Blaszkewicz, M.; Moormann, O.; Haenel, M.; Hengstler, J. G.; Golka, K. Polymorphic Enzymes, Urinary Bladder Cancer Risk and Structural Change in the Local Industry. NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY 2012, 385, 66–66.

Gomez, H.; Polyak, I.; Thiel, W.; Lluch, J. M.; Masgrau, L. 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.

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.

Lan, Z.; Lu, Y.; Weingart, O.; Thiel, W. Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile. The Journal of Physical Chemistry A 2012, 116, 1510–1518.

Huntington, L. M. J.; Hansen, A.; Neese, F.; Nooijen, M. 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.

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.

Sundararajan, M.; 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.

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.

Iglesias Sigüenza, F. J.; Alcarazo, M. Fullerene als Neutrale Kohlenstoffbasierte Lewis-Säuren. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 2012, 124, 1553–1555.

Mishra, D.; Benitez Romero, M. J.; Petracic, O.; Confalonieri, G. A. B.; Szary, P.; Bruessing, F.; Theis-Broehl, K.; Devishvili, A.; Vorobiev, A.; Konovalov, O.; Paulus, M.; Sternemann, C.; Toperverg, B. P.; Zabel, H. Self-Assembled Iron Oxide Nanoparticle Multilayer: x-Ray and Polarized Neutron Reflectivity. NANOTECHNOLOGY 2012, 23, 2–12.

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.

Borges Jr., I.; Barbatti, M.; Aquino, A. J. A.; Lischka, H. Electronic Spectra of Nitroethylene. International Journal of Quantum Chemistry 2012, 112, 1225–1232.

Meier, K.; Thiel, W.; van Gunsteren, W. F. 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.

Rudolphi, F.; Goossen, L. Electronic Laboratory Notebook: The Academic Point of View. Journal of Chemical Information and Modeling 2012, 52, 293–301.

Neese, F. The ORCA Program System. Wiley Interdisciplinary Reviews: Computational Molecular Science 2012, 2, 73–78.

Hernández-Rodríguez, E. W.; Sánchez-García, E.; Crespo-Otero, R.; Montero-Alejo, A. L.; Montero, L. A.; 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.

Cui, G.; Lan, Z.; Thiel, W. Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore. Journal of the American Chemical Society 2012, 134, 1662–1672.

Augustyniak, W.; Brzezinska, A. A.; Pijning, T.; Wienk, H.; Boelens, R.; Dijkstra, B. W.; 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.