Zeitschriftenartikel (23)
2007
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Buchkapitel (2)
2007
Buchkapitel
Senn, H. M.; Thiel, W. QM/MM methods for biological systems. In Atomistic Approaches in Modern Biology: From Quantum Chemistry to Molecular Simulations; , Hrsg.; , Hrsg.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2007; S 173–290.
Buchkapitel
Thiel, W. Fast semiempirical calculations. In Molecular Quantum Mechanics: Analytic Gradients and Beyond; , , , , Hrsg.; , , , , Hrsg.; ELTE Institute of Chemistry: Budapest, 2007; S 119–121.