Publikationen

de Visser, S. P.; Shaik, S.; Sharma, P. K.; Kumar, D.; Thiel, W. Active species of horseradish peroxidase (HRP) and cytochrome P450: Two electronic chameleons. Journal of the American Chemical Society 2003, 125, 15779–15788.

Chen, Z.; Hirsch, A.; Nagase, S.; Thiel, W.; von Ragué Schleyer, P. Spherical sila- and germa-homoaromaticity. Journal of the American Chemical Society 2003, 125, 15507–15511.

Chen, Z. F.; Sutton, L. R.; Moran, D.; Hirsch, A.; Thiel, W.; von Ragué Schleyer, P. A theoretical and structural investigation of thiocarbon anions. Journal of Organic Chemistry 2003, 68, 8808–8814.

Cao, Z. X.; Zhou, Z. H.; Wan, H. L.; Zhang, Q.; Thiel, W. Density functional calculations on the binding of dinitrogen to the FeFe cofactor in Fe-only nitrogenase: FeFeCo(μ₆-N₂ as intermediate in nitrogen fixation. Inorganic Chemistry 2003, 42, 6986–6988.

Chen, Z. F.; Jiao, H. J.; Moran, D.; Hirsch, A.; Thiel, W.; von Ragué Schleyer, P. Aromatic stabilization in heterofullerenes C₄₈X₁₂ (X = N, P, B, Si). Journal of Physical Organic Chemistry 2003, 16, 726–730.

Sherwood, P.; de Vries, A. H.; Guest, M. F.; Schreckenbach, G.; Catlow, C. R. A.; French, S. A.; Sokol, A. A.; Bromley, S. T.; Thiel, W.; Turner, A. J.; Billeter, S.; Terstegen, F.; Thiel, S.; Kendrick, J.; Rogers, S. C.; Casci, J.; Watson, M.; King, F.; Karlsen, E.; Sjøvoll, M.; Fahmi, A.; Schäfer, A.; Lennartz, C. QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis. Journal of Molecular Structure-Theochem 2003, 632, 1–28.

Sternfeld, T.; Thilgen, C.; Chen, Z. F.; Siefken, S.; von Ragué Schleyer, P.; Thiel, W.; Diederich, F.; Rabinovitz, M. Fullerene anions of different sizes and shapes: A ¹³C NMR and density-functional study. Journal of Organic Chemistry 2003, 68, 4850–4854.

Chen, Z.; Jiao, H.; Seifert, G.; Horn, A. H. C.; Yu, D.; Clark, T.; Thiel, W.; von Ragué Schleyer, P. The structure and stability of Si₆₀ and Ge₆₀ cages: A computational study. Journal of Computational Chemistry 2003, 24, 948–953.

Koslowski, A.; Beck, M. E.; Thiel, W. Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach. Journal of Computational Chemistry 2003, 24, 714–726.

Funke, S. A.; Eipper, A.; Reetz, M. T.; Otte, N.; Thiel, W.; Van Pouderoyen, G.; Dijkstra, B. W.; Jaeger, K.-E.; Eggert, T. Directed evolution of an enantioselective Bacillus subtilis lipase. Biocatalysis and Biotransformation 2003, 21, 67–73.

Chen, Z.; Jiao, H. J.; Moran, D.; Hirsch, A.; Thiel, W.; von Ragué Schleyer, P. Structures and Stabilities of endo- and exohedral dodecahedrane complexes (X@C₂₀H₂₀ and XC₂₀H₂₀, X = H⁺, H, N, P, C^-, Si^-, O⁺, S⁺). Journal of Physical Chemistry A 2003, 107, 2075–2079.

Taylor, C. E.; Cory, M. G.; Bartlett, R. J.; Thiel, W. The transfer Hamiltonian: a tool for large scale simulations with quantum mechanical forces. Computational Materials Science 2003, 27, 204–211.

Bernhardt, E.; Willner, H.; Kornath, A.; Breidung, J.; Bühl, M.; Jonas, V.; Thiel, W. D_3d ground-state structure of V(CO)₆: A combined matrix isolation and ab initio study of the Jahn-Teller effect. Journal of Physical Chemistry A 2003, 107, 859–868.

Jiao, H.; Chen, Z.; Hirsch, A.; Thiel, W. Structures and magnetic properties of mono-doped fullerenes C₅₉Xⁿ and C₅₉X^(6-n)- (X = B^-, N⁺, P⁺, As⁺, Si): isoelectronic analogues of C₆₀ and C₆₀^6-. Journal of Molecular Modeling 2003, 9, 34–38.

Zelinger, Z.; Dréan, P.; Walters, A.; Moreno, J. R. A.; Bogey, M.; Pernice, H.; von Ahsen, S.; Willner, H.; Breidung, J.; Thiel, W.; Bürger, H. Gas-phase detection of the FCO₂ radical by millimeter wave and high resolution infrared spectroscopy assisted by ab initio calculations. Journal of Chemical Physics 2003, 118, 1214–1220.

Chen, Z.; Thiel, W.; Hirsch, A. Reactivity of the convex and concave surfaces of single-walled carbon nanotubes (SWCNTs) towards addition reactions: Dependence on the carbon-atom pyramidalization. ChemPhysChem 2003, 4, 93–97.

Chen, Z.; Thiel, W. Performance of semiempirical methods in fullerene chemistry: relative energies and nucleus-independent chemical shifts. Chemical Physics Letters 2003, 367, 15–25.

Breidung, J.; Constantin, L.; Demaison, J.; Margulès, L.; Thiel, W. Ground state rotational spectrum, K=3 splittings, ab initio anharmonic force field and equilibrium structure of trifluoroamine. Molecular Physics 2003, 101, 1113–1122.

Thiel, W. Semiempirical Theories. In Handbook of Molecular Physics and Quantum Chemistry; Wilson, S., Hrsg.; Wilson, S., Hrsg.; Handbook of Molecular Physics and Qunatum Chemistry; Wiley: Chichester, 2003; S 487–502.