Publications

Journal Article (21)

2008
Journal Article
Altun, A.; Kumar, D.; Neese, F.; Thiel, W. Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450Cam. The Journal of Physical Chemistry A 2008, 112, 12904–12910.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Fabiano, E.; Groenhof, G.; Thiel, W. Approximate Switching Algorithms for Trajectory Surface Hopping. Chemical Physics 2008, 351, 111–116.
Journal Article
Fabiano, E.; Keal, T. W.; Thiel, W. Implementation of Surface Hopping Molecular Dynamics Using Semiempirical Methods. Chemical Physics 2008, 349, 334–347.
Journal Article
Fabiano, E.; Thiel, W. Nonradiative Deexcitation Dynamics of 9H-Adenine: An OM2 Surface Hopping Study. Journal of Physical Chemistry A 2008, 112, 6859–6863.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
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