Hsiao, Y. W.; Thiel, W. PB(2) Intermediate of the Photoactive Yellow Protein: Structure and Excitation Energies. Journal of Physical Chemistry B 2011, 115, 2097–2106.

Inés, B.; Patil, M.; Carreras, J.; Goddard, R.; Thiel, W.; Alcarazo, M. Synthesis, Structure, and Reactivity of a Dihydrido Borenium Cation. Angewandte Chemie-International Edition 2011, 50, 8400–8403.

Ines, B.; Patil, M.; Carreras, J.; Goddard, R.; Thiel, W.; Alcarazo, M. Synthese, Struktur und Reaktivität eines Dihydridoboreniumkations. Angewandte Chemie 2011, 123, 8550–8553.

Kazaryan, A.; Lan, Z. G.; Schäfer, L. V.; Thiel, W.; Filatov, M. Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. Journal of Chemical Theory and Computation 2011, 7, 2189–2199.

Korth, M.; Thiel, W. Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules. Journal of Chemical Theory and Computation 2011, 7, 2929–2936.

Kumar, D.; Altun, A.; Shaik, S.; Thiel, W. Water as Biocatalyst in Cytochrome P450. Faraday Discussions 2011, 148, 373–383.

Kumar, D.; Thiel, W.; de Visser, S. P. Theoretical Study on the Mechanism of the Oxygen Activation Process in Cysteine Dioxygenase Enzymes. Journal of the American Chemical Society 2011, 133, 3869–3882.

Lan, Z. G.; Lu, Y.; Fabiano, E.; Thiel, W. QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution. ChemPhysChem 2011, 12, 1989–1998.

Lu, Y.; Lan, Z. G.; Thiel, W. Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands. Angewandte Chemie-International Edition 2011, 50, 6864–6867.

Lu, Y.; Lan, Z. G.; Thiel, W. Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands. Angewandte Chemie 2011, 123, 6996–6999.

Meletis, P.; Patil, M.; Thiel, W.; Frank, W.; Braun, M. Enantioselective and Diastereoselective Tsuji-Trost Allylic Alkylation of Lactones: An Experimental and Computational Study. Chemistry-A European Journal 2011, 17, 11243–11249.

Metz, S.; Thiel, W. Theoretical Studies on the Reactivity of Molybdenum Enzymes. Coordination Chemistry Reviews 2011, 255, 1085–1103.

Metzelthin, A.; Sánchez-García, E.; Birer, O.; Schwaab, G.; Thiel, W.; Sander, W.; Havenith, M. Acetylene•••Furan Trimer Formation at 0.37 K as a Model for Ultracold Aggregation of Non- and Weakly Polar Molecules. ChemPhysChem 2011, 12, 2009–2017.

Ramalho, T. C.; Pereira, D. H.; Thiel, W. Thermal and Solvent Effects On NMR Indirect Spin-Spin Coupling Constants of a Prototypical Chagas Disease Drug. Journal of Physical Chemistry A 2011, 115, 13504–13512.

Thiel, W. Theoretical Chemistry-Quo Vadis? Angewandte Chemie-International Edition 2011, 50, 9216–9217.

Thiel, W. Theoretische Chemie – Quo Vadis? Angewandte Chemie 2011, 123, 9382–9384.

Weingart, O.; Lan, Z. G.; Koslowski, A.; Thiel, W. Chiral Pathways and Periodic Decay in Cis-Azobenzene Photodynamics. Journal of Physical Chemistry Letters 2011, 2, 1506–1509.

Yachmenev, A.; Yurchenko, S. N.; Jensen, P.; Thiel, W. A New "Spectroscopic" Potential Energy Surface for Formaldehyde in its Ground Electronic State. Journal of Chemical Physics 2011, 134, 244307.

Yachmenev, A.; Yurchenko, S. N.; Ribeyre, T.; Thiel, W. High-Level Ab Initio Potential Energy Surfaces and Vibrational Energies of H(2)CS. Journal of Chemical Physics 2011, 135, 074302.

Yurchenko, S. N.; Barber, R. J.; Tennyson, J.; Thiel, W.; Jensen, P. Towards Efficient Refinement of Molecular Potential Energy Surfaces: Ammonia as a Case Study. Journal of Molecular Spectroscopy 2011, 268, 123–129.