Publikationen

Saito, T.; Thiel, W. Analytical Gradients for Density Functional Calculations with Approximate Spin Projection. The Journal of Physical Chemistry A 2012, 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 Society 2012, 134, 16753–16758.

Teller, H.; Corbet, M.; Mantilli, L.; Gopakumar, G.; Goddard, R.; Thiel, W.; Fürstner, A. One-Point Binding Ligands for Asymmetric Gold Catalysis: Phosphoramidites with a TADDOL-Related but Acyclic Backbone. Journal of the American Chemical Society 2012, 134, 15331–15342.

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 Journal 2012, 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 B 2012, 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 B 2012, 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 Physics 2012, 14, 11413–11424.

Cui, G.; Lu, Y.; Thiel, W. Electronic Excitation Energies, Three-State Intersections, and Photodissociation Mechanisms of Benzaldehyde and Acetophenone. Chemical Physics Letters 2012, 537, 21–26.

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.