Publications

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., Ed.; Wilson, S., Series ed.; Handbook of Molecular Physics and Qunatum Chemistry; Wiley: Chichester, 2003; pp 487–502.