Lu, Y.; Lan, Z.; Thiel, W. Monomeric Adenine Decay Dynamics Influenced by the DNA Environment. Journal of Computational Chemistry 2012, 33, 1225–1235.

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.

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.

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.

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.

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.

Cao, J.; Bjornsson, R.; Bühl, M.; Thiel, W.; van Mourik, T. Modelling Zwitterions in Solution: 3-Fluoro-y-Aminobutyric Acid (3F-GABA). Chemistry-a European Journal 2012, 18, 184–195.

Barbatti, M.; Lan, Z.; Crespo Otero, R.; Szymczak, J.; Lischka, H.; Thiel, W. Critical Appraisal of Excited-State Nonadiabatic Dynamics Simulations of 9H-Adenine. The Journal of Chemical Physics 2012, 137, 1–14.

Boulanger, E.; Thiel, W. Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model. Journal of Chemical Theory and Computation 2012, 8, 4527–4538.

Cui, G.; Thiel, W. Nonadiabatic Dynamics of a Truncated Indigo Model. Physical Chemistry Chemical Physics 2012, 14, 12378–12384.

Gámez Martinez, J. A.; Weingart, O.; Koslowski, A.; Thiel, W. Cooperating Dinitrogen and Phenyl Rotations in Trans-Azobenzene Photoisomerization. Journal of Chemical Theory and Computation 2012, 8, 2352–2358.

Heggen, B.; Lan, Z.; Thiel, W. Nonadiabatic Decay Dynamics of 9H-Guanine in Aqueous Solution. Physical Chemistry Chemical Physics 2012, 14, 8137–8146.

Liao, R.-Z.; Thiel, W. Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase. Journal of Chemical Theory and Computation 2012, 8, 3793–3803.

Schönborn, J. B.; Koslowski, A.; Thiel, W.; Hartke, B. Photochemical Dynamics of E-IPr-Furylfulgide. Physical Chemistry Chemical Physics 2012, 14, 12193–12201.

Wu, X.; Koslowski, A.; Thiel, W. Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform. Journal of Chemical Theory and Computation 2012, 8, 2272–2281.

Petuškova, J.; Patil, M.; Holle, S.; Lehmann, C. W.; Thiel, W.; Alcarazo, M. Synthesis, Structure, and Reactivity of Carbene-Stabilized Phosphorus(III)-Centered Trications [L₃P]³⁺. Journal of the American Chemical Society 2011, 133, 20758–20760.

Benighaus, T.; Thiel, W. Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2011, 7, 238–249.

Breidung, J.; Thiel, W. Prediction of Vibrational Spectra from Ab Initio Theory. 2011, 1.

Doron, D.; Major, D. T.; Kohen, A.; Thiel, W.; Wu, X. Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2011, 7, 3420–3437.