Publications
Journal Article (18)
2003
Journal Article
Thiel, W.; A Theoretical and Structural Investigation of Thiocarbon Anions. Journal of Organic Chemistry 2003, 68, 8808–8814.
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Journal Article
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.
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Journal Article
Thiel, W.; Aromatic Stabilization in Heterofullerenes C48X12 (X = N, P, B, Si). Journal of Physical Organic Chemistry 2003, 16, 726–730.
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Journal Article
Thiel, W.; ; Fullerene Anions of Different Sizes and Shapes: A 13C NMR and Density-Functional Study. Journal of Organic Chemistry 2003, 68, 4850–4854.
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Journal Article
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.
Journal Article
Eipper, A.; Reetz, M. T.; Otte, N.; Thiel, W.; ; ; ; Directed Evolution of an Enantioselective Bacillus Subtilis Lipase. Biocatalysis and Biotransformation 2003, 21, 67–73.
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Journal Article
Thiel, W. The Transfer Hamiltonian: a Tool for Large Scale Simulations with Quantum Mechanical Forces. Computational Materials Science 2003, 27, 204–211.
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Journal Article
Breidung, J.; Bühl, M.; ; Thiel, W. D3d 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.
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Journal Article
Breidung, J.; Thiel, W.; 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.
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Journal Article
Breidung, J.; ; ; ; 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.
Book Chapter (1)
2003
Book Chapter
Thiel, W. Semiempirical Theories. In Handbook of Molecular Physics and Quantum Chemistry; , Ed.; , Series ed.; Handbook of Molecular Physics and Qunatum Chemistry; Wiley: Chichester, 2003; pp 487–502.