Publications of W. Thiel
All genres
Journal Article (627)
2006
Journal Article
Thiel, W.; ; 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.
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Journal Article
Yurchenko, S. N.; Thiel, W.; 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.
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Journal Article
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.
Journal Article
Kästner, J.; Thiel, W. Analysis of the Statistical Error in Umbrella Sampling Simulations by Umbrella Integration. Journal of Chemical Physics 2006, 124, 234106.
Journal Article
Breidung, J.; Thiel, W. Stark Effect in X2Y4 Molecules: Application to Ethylene. Journal of Molecular Structure 2006, 70–79.
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Journal Article
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.
Journal Article
Tuttle, T.; ; Thiel, W. Mechanism of Olefin Hydrosilylation Catalyzed by RuCl₂(CO)₂(PPh₃)₂: A DFT Study. Organometallics 2006, 25, 4504–4513.
Journal Article
Yurchenko, S. N.; ; Thiel, W.; Ab Initio Dipole Moment and Theoretical Rovibrational Intensities in the Electronic Ground State of PH₃. Journal of Molecular Spectroscopy 2006, 239, 71–87.
Journal Article
Yurchenko, S. N.; Thiel, W.; Rotational Energy Cluster Formation in XY₃ Molecules: Excited Vibrational States of BiH₃ and SbH₃. Journal of Molecular Spectroscopy 2006, 240, 174–187.
Journal Article
Yurchenko, S. N.; Thiel, W.; ; Rotation-Vibration Energy Level Clustering in the (X)over-tilde²B₁ Ground Electronic State of PH₂. Journal of Molecular Spectroscopy 2006, 239, 160–173.
2005
Journal Article
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.
Journal Article
Koslowski, A.; Thiel, W.; Neese, F.; ; Calculating Absorption Shifts for Retinal Proteins: Computational Challenges. The Journal of Physical Chemistry B 2005, 109, 3606–3615.
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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.
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Otte, N.; ; Bocola, M.; ; 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.
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Journal Article
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.
Journal Article
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.
Journal Article
Thiel, W.; 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.
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