Publikationen

Anoop, A.; Thiel, W.; Neese, F. A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation. Journal of Chemical Theory and Computation 2010, 6, 3137–3144.

Alcarazo, M.; Stork, T.; Anoop, A.; Thiel, W.; Fürstner, A. Steering the Surprisingly Modular π-Acceptor Properties of N-Heterocyclic Carbenes: Implications for Gold Catalysis. Angewandte Chemie, International Edition 2010, 49, 2542–2546.

Altarsha, M.; Benighaus, T.; Kumar, D.; Thiel, W. Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: A quantum mechanical/molecular mechanical study. Journal of Biological Inorganic Chemistry 2010, 15, 361–372.

Bruns, H.; Patil, M.; Carreras, J.; Vázquez, A.; Thiel, W.; Goddard, R.; Alcarazo, M. Synthese und Koordinationseigenschaften von Stickstoff(I)- Liganden. Angewandte Chemie 2010, 122, 3762–3766.

Bruns, H.; Patil, M.; Carreras, J.; Vázquez, A.; Thiel, W.; Goddard, R.; Alcarazo, M. Synthesis and Coordination Properties of Nitrogen(I)-Based Ligands. Angewandte Chemie, International Edition 2010, 49, 3680–3683.

Dieterich, J. M.; Werner, H. J.; Mata, R. A.; Metz, S.; Thiel, W. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations. Journal of Chemical Physics 2010, 132, 035101.

Hsiao, Y.-W.; Sánchez-García, E.; Doerr, M.; Thiel, W. Quantum Refinement of Protein Structures: Implementation and Application to the Red Fluorescent Protein DsRed.M1. Journal of Physical Chemistry B 2010, 114, 15413–15423.

Kesharwani, M. K.; Thiel, W.; Ganguly, B. Probing the Influence of Anomeric Effects on the Lithium Ion Affinity in 1,3-Diaza Systems: A Computational Study. Journal of Physical Chemistry A 2010, 114, 10684–10693.

Metz, S.; Thiel, W. QM/MM Studies of Xanthine Oxidase: Variations of Cofactor, Substrate, and Active-Site Glu802. Journal of Physical Chemistry B 2010, 114, 1506–1517.

Parac, M.; Doerr, M.; Marian, C. M.; Thiel, W. QM/MM Calculation of Solvent Effects on Absorption Spectra of Guanine. Journal of Computational Chemistry 2010, 31, 90–106.

Sánchez-García, E.; Doerr, M.; Thiel, W. QM/MM Study of the Absorption Spectra of DsRed.M1 Chromophores. Journal of Computational Chemistry 2010, 31, 1603–1612.

Shaik, S.; Cohen, S.; Wang, Y.; Chen, H.; Kumar, D.; Thiel, W. P450 Enzymes: Their Structure, Reactivity, and Selectivity-Modeled by QM/MM Calculations. Chemical Reviews 2010, 110, 949–1017.

Silva-Junior, M. R.; Sauer, S. P. A.; Schreiber, M.; Thiel, W. Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2. Molecular Physics 2010, 108, 453–465.

Silva-Junior, M. R.; Schreiber, M.; Sauer, S. P. A.; Thiel, W. Benchmarks of electronically excited states: Basis set effects on CASPT2 results. Journal of Chemical Physics 2010, 133, 174318.

Silva-Junior, M. R.; Thiel, W. Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2. Journal of Chemical Theory and Computation 2010, 6, 1546–1564.

Sun, Q.; Doerr, M.; Li, Z.; Smith, S. C.; Thiel, W. QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed. Physical Chemistry Chemical Physics 2010, 12, 2450–2458.

Yachmenev, A.; Yurchenko, S. N.; Jensen, P.; Baum, O.; Giesen, T. F.; Thiel, W. Theoretical rotation-torsion spectra of HSOH. Physical Chemistry Chemical Physics 2010, 12, 8387–8397.

Yachmenev, A.; Yurchenko, S. N.; Paidarová, I.; Jensen, P.; Thiel, W.; Sauer, S. P. A. Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode. Journal of Chemical Physics 2010, 132, 114305–114301-114305–114315.

Yurchenko, S. N.; Carvajal, M.; Yachmenev, A.; Thiel, W.; Jensen, P. A theoretical-spectroscopy, ab initio-based study of the electronic ground state of ¹²¹SbH₃. Journal of Quantitative Spectroscopy & Radiative Transfer 2010, 111, 2279–2290.