Publikationen von W. Thiel

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.

Yurchenko, S. N.; Voronin, B. A.; Tolchenov, R. N.; Doss, N.; Naumenko, O. V.; Thiel, W.; Tennyson, J. Potential energy surface of HDO up to 25 000 cm⁻¹. Journal of Chemical Physics 2008, 128, 044312.

Altun, A.; Shaik, S.; Thiel, W. What is the active species of cytochrome P450 during camphor hydroxylation? QM/MM studies of different electronic states of compound I and of reduced and oxidized iron-oxo intermediates. Journal of the American Chemical Society 2007, 129, 8978–8987.

Bunker, P. R.; Kraemer, W. P.; Yurchenko, S. N.; Thiel, W.; Neese, C. F.; Gottfried, J. L.; Jensen, P. New potential energy surfaces for the (X)over-tilde and (A)over-tilde states of CH₂⁺. Molecular Physics 2007, 105, 1369–1376.

Cao, Z.; Mo, Y.; Thiel, W. Deprotonation mechanism of NH₄⁺ in the Escherichia coli ammonium transporter AmtB: Insight from QM and QM/MM calculations. Angewandte Chemie-International Edition 2007, 46, 6811–6815.

Cao, Z.; Mo, Y.; Thiel, W. Deprotonation Mechanism of NH₄⁺ in the Escherichia coli Ammonium Transporter AmtB: Insight from QM and QM/MM Calculations. Angewandte Chemie 2007, 119, 6935–6939.

Fürstner, A.; Kirk, D.; Fenster, M. D. B.; Aïssa, C.; De Souza, D.; Nevado, C.; Tuttle, T.; Thiel, W.; Müller, O. Latrunculin Analogues with Improved Biological Profiles by "Diverted Total Synthesis": Preparation, Evaluation, and Computational analysis. Chemistry – A European Journal 2007, 13, 135–149.

Ganguly, B.; Koley, D.; Thiel, W. Intra-annular cyclophane diamines as proton sponges: a computational study. Tetrahedron 2007, 63, 7970–7976.

Geerke, D. P.; Thiel, S.; Thiel, W.; van Gunsteren, W. F. Combined QM/MM molecular dynamics study on a condensed-phase S_N2 reaction at nitrogen: The effect of explicitly including solvent polarization. Journal of Chemical Theory and Computation 2007, 3, 1499–1509.

Jose, D. A.; Kar, P.; Koley, D.; Ganguly, B.; Thiel, W.; Ghosh, H. N.; Das, A. Phenol- and catechol-based ruthenium(II) polypyridyl complexes as colorimetric sensors for fluoride ions. Inorganic Chemistry 2007, 46, 5576–5584.

Karafilidis, C.; Angermund, K.; Gabor, B.; Rufińska, A.; Mynott, R. J.; Breitenbruch, G.; Thiel, W.; Fink, G. Helical microstructure of polynorbornene. Angewandte Chemie-International Edition 2007, 46, 3745–3749.

Kästner, J.; Thiel, S.; Senn, H. M.; Sherwood, P.; Thiel, W. Exploiting QM/MM capabilities in geometry optimization: A microiterative approach using electrostatic embedding. Journal of Chemical Theory and Computation 2007, 3, 1064–1072.

Keal, T. W.; Koslowski, A.; Thiel, W. Comparison of algorithms for conical intersection optimisation using semiempirical methods. Theoretical Chemistry Accounts 2007, 118, 837–844.

Khelashvili, G.; Behrens, S.; Hinsch, A.; Habicht, W.; Mroginski, M. A.; Mark, F.; Thiel, W.; Hildebrandt, P. Quantum mechanics/molcular mechanics calculation of the raman spectra of the phycocyanobilin chromophore in α-C-Phycocyanin. Biophysical Journal 2007, 93, 1885–1894.

Mladenovic, M.; Schirmeister, T.; Thiel, S.; Thiel, W.; Engels, B. About the importance of the active site histidine for the activity of epoxide or aziridine based inhibitors of cysteine proteases. ChemMedChem 2007, 2, 120–128.