Publikationen

Zeitschriftenartikel (21)

2006
Zeitschriftenartikel
Altun, A.; Guallar, V.; Friesner, R. A.; Shaik, S.; Thiel, W. The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: A QM/MM study. Journal of the American Chemical Society 2006, 128, 3924–3925.
Zeitschriftenartikel
Altun, A.; Shaik, S.; Thiel, W. Systematic QM/MM investigation of factors that affect the cytochrome P450cam-catalyzed hydrogen abstraction of camphor. Journal of Computational Chemistry 2006, 27, 1324–1337.
Zeitschriftenartikel
Breidung, J.; Thiel, W. Thermochemistry of the fluoroformyloxyl radical: A computational study based on coupled cluster theory. Journal of Physical Chemistry A 2006, 110, 1575–1585.
Zeitschriftenartikel
Cané, E.; Di Lonardo, G.; Fusina, L.; Jerzembeck, W.; Bürger, H.; Breidung, J.; Thiel, W. Rotation spectrum and high resolution infrared spectra of the fundamental bands of 121SbD3. Determination of the ground state and equilibrium structures. Ab initio calculations of the spectroscopic parameters. Journal of Molecular Structure 2006, 98–110.
Zeitschriftenartikel
Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schutz, M.; Thiel, S.; Thiel, W.; Werner, H. J. High-accuracy computation of reaction barriers in enzymes. Angewandte Chemie-International Edition 2006, 45, 6856–6859.
Zeitschriftenartikel
Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schütz, M.; Thiel, S.; Thiel, W.; Werner, H.-J. High accuracy computation of reaction barriers in enzymes. Angewandte Chemie 2006, 118, 7010–7013.
Zeitschriftenartikel
Fu, A.; List, B.; Thiel, W. Density Functional Study of Enantioselectivity in the 2-Methylproline-Catalyzed α-Alkylation of Aldehydes. The Journal of Organic Chemistry 2006, 71, 320–326.
Zeitschriftenartikel
Fu, A.; Thiel, W. Density functional study of noncovalent catalysis of the Diels-Alder reaction by the neutral hydrogen bond donors thiourea and urea. Journal of Molecular Structure-Theochem 2006, 765, 45–52.
Zeitschriftenartikel
Goossen, L. J.; Koley, D.; Hermann, H. L.; Thiel, W. Palladium monophosphine intermediates in catalytic cross-coupling reactions: A DFT study. Organometallics 2006, 25, 54–67.
Zeitschriftenartikel
Graf, M.; Angermund, K.; Fink, G.; Thiel, W.; Jensen, V. R. Site epimerization in ansa-zirconocene polymerization catalysts. Journal of Organometallic Chemistry 2006, 691, 4367–4378.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Kästner, J.; Thiel, W. Analysis of the statistical error in umbrella sampling simulations by umbrella integration. Journal of Chemical Physics 2006, 124.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
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