Publications of W. Thiel

Hoffmann, M.; Wanko, M.; Strodel, P.; König, P. H.; Frauenheim, T.; Schulten, K.; Thiel, W.; Tajkhorshid, E.; Elstner, M. Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II. Journal of the American Chemical Society 2006, 128, 10808–10818.

Jakubek, Z. J.; Bunker, P. R.; Zachwieja, M.; Nakhate, S. G.; Simard, B.; Yurchenko, S. N.; Thiel, W.; Jensen, P. A Dispersed Fluorescence and Ab Initio Investigation of the (X)over-tilde²B₁ and òA₁ Electronic States of the PH2 Molecule. Journal of Chemical Physics 2006, 124, 094306.

Kästner, J.; Senn, H. M.; Thiel, S.; Otte, N.; Thiel, W. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction. Journal of Chemical Theory and Computation 2006, 2, 452–461.

Kästner, J.; Thiel, W. Analysis of the Statistical Error in Umbrella Sampling Simulations by Umbrella Integration. Journal of Chemical Physics 2006, 124, 234106.

Raballand, W.; Rotger, M.; Boudon, V.; Loëte, M.; Breidung, J.; Thiel, W. Stark Effect in X₂Y₄ Molecules: Application to Ethylene. Journal of Molecular Structure 2006, 70–79.

Tuttle, T.; Keinan, E.; Thiel, W. Understanding the Enzymatic Activity of 4-Oxalocrotonate Tautomerase and its Mutant Analogues: A Computational Study. Journal of Physical Chemistry B 2006, 110, 19685–19695.

Tuttle, T.; Wang, D. Q.; Thiel, W. Mechanism of Olefin Hydrosilylation Catalyzed by RuCl₂(CO)₂(PPh₃)₂: A DFT Study. Organometallics 2006, 25, 4504–4513.

Yurchenko, S. N.; Carvajal, M.; Thiel, W.; Jensen, P. Ab Initio Dipole Moment and Theoretical Rovibrational Intensities in the Electronic Ground State of PH₃. Journal of Molecular Spectroscopy 2006, 239, 71–87.

Yurchenko, S. N.; Thiel, W.; Jensen, P. Rotational Energy Cluster Formation in XY₃ Molecules: Excited Vibrational States of BiH₃ and SbH₃. Journal of Molecular Spectroscopy 2006, 240, 174–187.

Yurchenko, S. N.; Thiel, W.; Jensen, P.; Bunker, P. R. Rotation-Vibration Energy Level Clustering in the (X)over-tilde²B₁ Ground Electronic State of PH₂. Journal of Molecular Spectroscopy 2006, 239, 160–173.

Zheng, J.; Wang, D.; Thiel, W.; Shaik, S. QM/MM Study of Mechanisms for Compound I Formation in the Catalytic Cycle of Cytochrome P450_Cam. Journal of the American Chemical Society 2006, 128, 13204–13215.

Schöneboom, J. C.; Neese, F.; Thiel, W. Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry:  A QM/MM Study of Its EPR and Mössbauer Parameters. Journal of the American Chemical Society 2005, 127, 5840–5853.

Wanko, M.; Hoffmann, M.; Strodel, P.; Koslowski, A.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. Calculating Absorption Shifts for Retinal Proteins:  Computational Challenges. The Journal of Physical Chemistry B 2005, 109, 3606–3615.

Altun, A.; Thiel, W. Combined Quantum Mechanical/Molecular Mechanical Study on the Pentacoordinated Ferric and Ferrous Cytochrome P450 _Cam Complexes. Journal of Physical Chemistry B 2005, 109, 1268–1280.

Cane, E.; Di Lonardo, G.; Fusina, L.; Jerzembeck, W.; Bürger, H.; Breidung, J.; Thiel, W. Rotation Spectrum and Infrared Fundamental Bands of ¹²³SbD₃. Determination of Molecular Geometry and Ab Initio Calculations of Spectroscopic Parameters. Molecular Physics 2005, 103, 557–577.

Derat, E.; Cohen, S.; Shaik, S.; Altun, A.; Thiel, W. Principal Active Species of Horseradish Peroxidase, Compound I: A Hybrid Quantum Mechanical/Molecular Mechanical Study. Journal of the American Chemical Society 2005, 127, 13611–13621.

Funcke, S. A.; Otte, N.; Eggert, T.; Bocola, M.; Jaeger, K.-E.; Thiel, W. Combination of Computational Prescreening and Experimental Library Construction Can Accelerate Enzyme Optimization by Directed Evolution. Protein Engineering Design & Selection 2005, 18, 509–514.

Goossen, L. J.; Koley, D.; Hermann, H. L.; Thiel, W. Mechanistic Pathways for Oxidative Addition of Aryl Halides to Palladium(0) Complexes: A DFT Study. Organometallics 2005, 24, 2398–2410.

Goossen, L. J.; Koley, D.; Hermann, H. L.; Thiel, W. The Palladium-Catalyzed Cross-Coupling Reaction of Carboxylic Anhydrides with Arylboronic Acids: A DFT Study. Journal of the American Chemical Society 2005, 127, 11102–11114.

Gregersen, B. A.; Khandogin, J.; Thiel, W.; York, D. M. Smooth Solvation Method for d-Orbital Semiempirical Calculations of Biological Reactions. 2. Application to Transphosphorylation Thio Effects in Solution. Journal of Physical Chemistry B 2005, 109, 9810–9817.