Publikationen von 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.