Publikationen

Flügge, S.; Anoop, A.; Goddard, R.; Thiel, W.; Fürstner, A. Structure and Bonding in Neutral and Cationic 14-Electron Gold Alkyne π Complexes. Chemistry – A European Journal 2009, 15, 8558–8565.

Alcarazo, M.; Lehmann, C. W.; Anoop, A.; Thiel, W.; Fürstner, A. Coordination chemistry at carbon. Nature Chemistry 2009, 1, 295–301.

Altarsha, M.; Benighaus, T.; Kumar, D.; Thiel, W. How is the Reactivity of Cytochrome P450cam Affected by Thr252X Mutation? A QM/MM Study for X = Serine, Valine, Alanine, Glycine. Journal of the American Chemical Society 2009, 131, 4755–4763.

Altarsha, M.; Wang, D.; Benighaus, T.; Kumar, D.; Thiel, W. QM/MM Study of the Second Proton Transfer in the Catalytic Cycle of the D251N Mutant of Cytochrome P450cam. Journal of Physical Chemistry B 2009, 113, 9577–9588.

Benighaus, T.; Thiel, W. A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems. Journal of Chemical Theory and Computation 2009, 5, 3114–3128.

Daza, M. C.; Doerr, M.; Salzmann, S.; Marian, C. M.; Thiel, W. Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersystem crossing. Physical Chemistry Chemical Physics 2009, 11, 1688–1696.

Geethalakshmi (Rangaswamy), K. R.; Waller, M. P.; Thiel, W.; Bühl, M. ⁵¹V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases. Journal of Physical Chemistry B 2009, 113, 4456–4465.

Kästner, J.; Carr, J. M.; Keal, T. W.; Thiel, W.; Wander, A.; Sherwood, P. DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations. Journal of Physical Chemistry A 2009, 113, 11856–11865.

Keal, T. W.; Wanko, M.; Thiel, W. Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base. Theoretical Chemistry Accounts 2009, 123, 145–156.

Lan, Z.; Fabiano, E.; Thiel, W. Photoinduced Nonadiabatic Dynamics of 9H-Guanine. ChemPhysChem 2009, 10, 1225–1229.

Lan, Z.; Fabiano, E.; Thiel, W. Photoinduced Nonadiabatic Dynamics of Pyrimidine Nucleobases: On-the-Fly Surface-Hopping Study with Semiempirical Methods. Journal of Physical Chemistry B 2009, 113, 3548–3555.

Marawske, S.; Dörr, D.; Schmitz, D.; Koslowski, A.; Lu, Y.; Ritter, H.; Thiel, W.; Seidel, C. A. M.; Kühnemuth, R. Fluorophores as Optical Sensors for Local Forces. ChemPhysChem 2009, 10, 2041–2048.

Metz, S.; Thiel, W. A Combined QM/MM Study on the Reductive Half-Reaction of Xanthine Oxidase: Substrate Orientation and Mechanism. Journal of the American Chemical Society 2009, 131, 14885–14902.

Metz, S.; Wang, D.; Thiel, W. Reductive Half-Reaction of Aldehyde Oxidoreductase toward Acetaldehyde: A Combined QM/MM Study. Journal of the American Chemical Society 2009, 131, 4628–4640.

Otte, N.; Bocola, M.; Thiel, W. Force-Field Parameters for the Simulation of Tetrahedral Intermediates of Serine Hydrolases. Journal of Computational Chemistry 2009, 30, 154–162.

Salzmann, S.; Ramos da Silva, M.; Thiel, W.; Marian, C. M. Influence of the LOV Domain on Low-Lying Excited States of Flavin: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation. Journal of Physical Chemistry B 2009, 113, 15610–15618.

Sánchez-García, E.; Doerr, M.; Hsiao, Y.-W.; Thiel, W. QM/MM Study of the Monomeric Red Fluorescent Protein DsRed.M1. Journal of Physical Chemistry B 2009, 113, 16622–16631.

Sauer, S. P. A.; Schreiber, M.; Ramos da Silva, M.; Thiel, W. Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3. Journal of Chemical Theory and Computation 2009, 5, 555–564.

Senn, H. M.; Kästner, J.; Breidung, J.; Thiel, W. Finite-temperature effects in enzymatic reactions - Insights from QM/MM free-energy simulations. Canadian Journal of Chemistry-Revue Canadienne de Chimie 2009, 87, 1322–1337.

Senn, H. M.; Thiel, W. QM/MM Methods for Biomolecular Systems. Angewandte Chemie-International Edition 2009, 48, 1198–1229.