Journal Article (23)
2007
Journal Article
Waller, M. P.; Bühl, M.; Geethalakshmi, K. R.; Wang, D.; Thiel, W. ⁵¹V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase. Chemistry-A European Journal 2007, 13, 4723–4732.
Journal Article
Yurchenko, S. N.; Thiel, W.; Theoretical ROVibrational Energies (TROVE): A Robust Numerical Approach to the Calculation of Rovibrational Energies for Polyatomic Molecules. Journal of Molecular Spectroscopy 2007, 245, 126–140.
Journal Article
Zheng, J. J.; Altun, A.; Thiel, W. Common System Setup for the Entire Catalytic Cycle of Cytochrome P450Cam in Quantum Mechanical/Molecular Mechanical Studies. Journal of Computational Chemistry 2007, 28, 2147–2158.
Book Chapter (2)
2007
Book Chapter
Senn, H. M.; Thiel, W. QM/MM Methods for Biological Systems. In Atomistic Approaches in Modern Biology: From Quantum Chemistry to Molecular Simulations; , Ed.; , Series ed.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2007; pp 173–290.
Book Chapter
Thiel, W. Fast Semiempirical Calculations. In Molecular Quantum Mechanics: Analytic Gradients and Beyond; , , , , Eds.; , , , , Series Eds.; ELTE Institute of Chemistry: Budapest, 2007; pp 119–121.