Publications of W. Thiel

Journal Article (627)

2008
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.
Journal Article
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.
2007
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Ganguly, B.; Koley, D.; Thiel, W. Intra-Annular Cyclophane Diamines as Proton Sponges: a Computational Study. Tetrahedron 2007, 63, 7970–7976.
Journal Article
Geerke, D. P.; Thiel, S.; Thiel, W.; van Gunsteren, W. F. Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization. Journal of Chemical Theory and Computation 2007, 3, 1499–1509.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Keal, T. W.; Koslowski, A.; Thiel, W. Comparison of Algorithms for Conical Intersection Optimisation Using Semiempirical Methods. Theoretical Chemistry Accounts 2007, 118, 837–844.
Journal Article
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.
Journal Article
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.

Other Interesting Articles

Go to Editor View