Liao, R.-Z.; Thiel, W. On the Effect of Varying Constraints in the Quantum Mechanics Only Modeling of Enzymatic Reactions: The Case of Acetylene Hydratase. The Journal of Physical Chemistry B2013, 117, 3954–3961.
Kozma, Á.; Gopakumar, G.; Farès, C.; Thiel, W.; Alcarazo, M. Synthesis and Structure of Carbene-Stabilized N-Centered Cations [L2N]+, [L2NR]2+, [LNR3]2+, and [L3N]3+. Chemistry – A European Journal2013, 19, 3542–3546.
Liao, R.-Z.; Thiel, W. Determinants of Regioselectivity and Chemoselectivity in Fosfomycin Resistance Protein FosA from QM/MM Calculations. The Journal of Physical Chemistry B2013, 117, 1326–1336.
Grebner, C.; Kästner, J.; Thiel, W.; Engels, B. A New Tabu-Search-Based Algorithm for Solvation of Proteins. Journal of Chemical Theory and Computation2013, 9, 814–821.
Sen, K.; Crespo-Otero, R.; Weingart, O.; Thiel, W.; Barbatti, M. Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Journal of Chemical Theory and Computation2013, 9, 533–542.
Cui, G.; Thiel, W. Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker2013, 125, 451–454.
Cui, G.; Thiel, W. Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker2013, 52, 433–436.
Saito, T.; Thiel, W. Analytical Gradients for Density Functional Calculations with Approximate Spin Projection. The Journal of Physical Chemistry A2012, 116, 10864–10869.
Carreras, J.; Patil, M.; Thiel, W.; Alcarazo, M. Exploiting the π-Acceptor Properties of Carbene-Stabilized Phosphorus Centered Trications [L3P] 3+: Applications in Pt(II) Catalysis. Journal of the American Chemical Society2012, 134, 16753–16758.
Patil, M.; Thiel, W. Origin of Selectivity of Tsuji–Trost Allylic Alkylation of Lactones: Highly Ordered Transition States with Lithium-Containing Enolates. Chemistry-a European Journal2012, 18, 10408–10418.
Liao, R.-Z.; Thiel, W. Why Is the Oxidation State of Iron Crucial for the Activity of Heme-Dependent Aldoxime Dehydratase? A QM/MM Study. The Journal of Physical Chemistry B2012, 116, 9396–9408.
Hsiao, Y.-W.; Götze, J.; Thiel, W. The Central Role of Gln63 for the Hydrogen Bonding Network and UV-Visible Spectrum of the AppA BLUF Domain. The Journal of Physical Chemistry B2012, 116, 8064–8073.
Sun, Q.; Li, Z.; Lan, Z.; Pfisterer, C.; Doerr, M.; Fischer, S.; Smith, S. C.; Thiel, W. Isomerization Mechanism of the HcRed Fluorescent Protein Chromophore. Physical Chemistry Chemical Physics2012, 14, 11413–11424.
Cui, G.; Lu, Y.; Thiel, W. Electronic Excitation Energies, Three-State Intersections, and Photodissociation Mechanisms of Benzaldehyde and Acetophenone. Chemical Physics Letters2012, 537, 21–26.
The new type of OER electrocatalyst has been discovered by PD Dr. Harun Tüysüz (Max-Planck-Institut für Kohlenforschung), Prof. Dr. Claudia Felser (Max-Planck-Institut für Chemische Physik fester Stoffe) and co-workers.