Publications

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.