Publications of W. Thiel

Thiel, W. Autobiography of Walter Thiel. Journal of Physical Chemistry A 2009, 113, 11457–11464.

Tuttle, T.; Wang, D.; Thiel, W.; Köhler, J.; Hofmann, M.; Weis, J. Ruthenium Based Catalysts for Olefin Hydrosilylation: Dichloro(p-Cymene)Ruthenium and Related Complexes. Dalton Transactions 2009, 5894–5901.

Wang, D.; Thiel, W. The Oxyheme Complexes of P450cam: A QM/MM Study. Journal of Molecular Structure-Theochem 2009, 898, 90–96.

Yurchenko, S. N.; Barber, R. J.; Yachmenev, A.; Thiel, W.; Jensen, P.; Tennyson, J. A Variationally Computed T = 300 K Line List for NH₃. Journal of Physical Chemistry A 2009, 113, 11845–11855.

Yurchenko, S. N.; Ovsyannikov, R. I.; Thiel, W.; Jensen, P. Rotation-Vibration Energy Cluster Formation in XH₂D and XHD₂ Molecules (X = Bi, P, and Sb). Journal of Molecular Spectroscopy 2009, 256, 119–127.

Yurchenko, S. N.; Yachmenev, A.; Thiel, W.; Baum, O.; Giesen, T. F.; Melnikov, V. V.; Jensen, P. An Ab Initio Calculation of the Vibrational Energies and Transition Moments of HSOH. Journal of Molecular Spectroscopy 2009, 257, 57–65.

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.