Publikationen

Altun, A.; Kumar, D.; Neese, F.; Thiel, W. Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450_cam. The Journal of Physical Chemistry A 2008, 112, 12904–12910.

Ye, S.; Tuttle, T.; Bill, E.; Simkhovich, L.; Gross, Z.; Thiel, W.; Neese, F. The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study. Chemistry – A European Journal 2008, 14, 10839–10851.

Cho, K.-B.; Hirao, H.; Chen, H.; Carvajal, M.; Shimrit, C.; Derat, E.; Thiel, W.; Shaik, S. Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study. The Journal of Physical Chemistry 2008, 112, 13128–13138.

Benighaus, T.; Thiel, W. Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians. Journal of Chemical Theory and Computation 2008, 4, 1600–1609.

Fabiano, E.; Groenhof, G.; Thiel, W. Approximate switching algorithms for trajectory surface hopping. Chemical Physics 2008, 351, 111–116.

Fabiano, E.; Keal, T. W.; Thiel, W. Implementation of surface hopping molecular dynamics using semiempirical methods. Chemical Physics 2008, 349, 334–347.

Fabiano, E.; Thiel, W. Nonradiative deexcitation dynamics of 9H-adenine: An OM2 surface hopping study. Journal of Physical Chemistry A 2008, 112, 6859–6863.

Geerke, D. P.; Thiel, S.; Thiel, W.; van Gunsteren, W. F. QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians. Physical Chemistry Chemical Physics 2008, 10, 297–302.

Mata, R. A.; Werner, H.-J.; Thiel, S.; Thiel, W. Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase. Journal of Chemical Physics 2008, 128, 025104.

Mladenovic, M.; Ansorg, K.; Fink, R. F.; Thiel, W.; Schirmeister, T.; Engels, B. Atomistic insights into the inhibition of cysteine proteases: First QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors. Journal of Physical Chemistry B 2008, 112, 11798–11808.

Mladenovic, M.; Fink, R. F.; Thiel, W.; Schirmeister, T.; Engels, B. On the origin of the stabilization of the zwitterionic resting state of cysteine proteases: A theoretical study. Journal of the American Chemical Society 2008, 130, 8696–8705.

Mladenovic, M.; Junold, K.; Fink, R. F.; Thiel, W.; Schirmeister, T.; Engels, B. Atomistic insights into the inhibition of cysteine proteases: First QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors. Journal of Physical Chemistry B 2008, 112, 5458–5469.

Ovsyannikov, R. I.; Melnikov, V. V.; Thiel, W.; Jensen, P.; Baum, O.; Giesen, T. F.; Yurchenko, S. N. Theoretical rotation-torsion energies of HSOH. Journal of Chemical Physics 2008, 129, 154314.

Ovsyannikov, R. I.; Thiel, W.; Yurchenko, S. N.; Carvajal, M.; Jensen, P. PH₃ revisited: Theoretical transition moments for the vibrational transitions below 7000 cm⁻¹. Journal of Molecular Spectroscopy 2008, 252, 121–128.

Ovsyannikov, R. I.; Thiel, W.; Yurchenko, S. N.; Carvajal, M.; Jensen, P. Vibrational energies of PH₃ calculated variationally at the complete basis set limit. Journal of Chemical Physics 2008, 129, 044309.

Ramos da Silva, M.; Schreiber, M.; Sauer, S. P. A.; Thiel, W. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction. Journal of Chemical Physics 2008, 129, 104103.

Schreiber, M.; Ramos da Silva, M.; Sauer, S. P. A.; Thiel, W. Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. Journal of Chemical Physics 2008, 128, 134110.

Tuttle, T.; Thiel, W. OMx-D: Semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application. Physical Chemistry Chemical Physics 2008, 10, 2159–2166.

Wang, D.; Zheng, J. J.; Shaik, S.; Thiel, W. Quantum and molecular mechanical study of the first proton transfer in the catalytic cycle of cytochrome p450cam and its mutant D251N. Journal of Physical Chemistry B 2008, 112, 5126–5138.

Yurchenko, S. N.; Thiel, W.; Carvajal, M.; Jensen, P. Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of ¹⁴NH₃⁺. Chemical Physics 2008, 346, 146–159.