Publikationen von Walter Thiel
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Zeitschriftenartikel (627)
2014
Zeitschriftenartikel
Sen, K.; Crespo-Otero, R.; Thiel, W.; Barbatti, M. Electronic structure of fullerene-squaraine complexes for photovoltaic devices. Computational & Theoretical Chemistry 2014, 1040-1041, 237–242.
Zeitschriftenartikel
Gu, L.; Gopakumar, G.; Gualco, P.; Thiel, W.; Alcarazo, M. Bis- and Tris(pyrazolyl)borate/Methane-Stabilized PIII-Centered Cations. Chemistry - A European Journal 2014, 20, 8575–8578.
Zeitschriftenartikel
Boulanger, E.; Thiel, W. Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field. Journal of Chemical Theory and Computation 2014, 10, 1795–1809.
Zeitschriftenartikel
Thiel, W. Semiempirical quantum–chemical methods. WIREs Computational Molecular Science 2014, 4, 145–157.
Zeitschriftenartikel
Karasulu, B.; Thiel, W. Photophysics of Flavin Derivatives Absorbing in the Blue-Green Region: Thioflavins As Potential Cofactors of Photoswitches. The Journal of Physical Chemistry B 2014, 118, 1743–1753.
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Zeitschriftenartikel
Seidel, G.; Gabor, B.; Goddard, R.; Heggen, B.; Thiel, W.; Fürstner, A. Gold Carbenoids: Lessons Learnt from a Transmetalation Approach. Angewandte Chemie International Edition 2014, 53, 879–882.
Zeitschriftenartikel
Spörkel, L.; Cui, G.; Koslowski, A.; Thiel, W. Nonequilibrium H/D Isotope Effects from Trajectory-Based Nonadiabatic Dynamics. The Journal of Physical Chemistry A 2014, 118, 152–157.
Zeitschriftenartikel
Escudero, D.; Thiel, W. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes. The Journal of Chemical Physics 2014, 140, 194105/1–194105/8.
Zeitschriftenartikel
Gámez, J. A.; Koslowski, A.; Thiel, W. Enhanced E → Z photoisomerisation in 2-aminoazobenzene. RSC Advances 2014, 4, 1886–1889.
2013
Zeitschriftenartikel
Carreras, J.; Gopakumar, G.; Gu, L.; Gimeno, A.; Linowski, P.; Petuškova, J.; Thiel, W.; Alcarazo, M. Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely π-Acidic Catalysts. Journal of the American Chemical Society 2013, 135, 18815–18823.
Zeitschriftenartikel
Götze, J. P.; Karasulu, B.; Thiel, W. Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates. The Journal of Chemical Physics 2013, 139, 234108.
Zeitschriftenartikel
Thiel, W.; Nobel 2013 Chemistry: Methods for computational chemistry. Nature 2013, 504, 96–97.
Zeitschriftenartikel
Polyak, I.; Thiel, W. Theoretical rotation-vibration spectrum of thioformaldehyde. The Journal of Chemical Physics 2013, 139, 204309/1–204309/14.
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Zeitschriftenartikel
Loerbroks, C.; Rinaldi, R.; Thiel, W. The Electronic Nature of the 1,4-β-Glycosidic Bond and Its Chemical Environment: DFT Insights into Cellulose Chemistry. Chemistry - A European Journal 2013, 19, 16282–16294.
Zeitschriftenartikel
Escudero, D.; ; ; ; Thiel, W.; Unveiling Photodeactivation Pathways for a New Iridium(III) Cyclometalated Complex. Chemistry - A European Journal 2013, 19, 15639–15644.
Zeitschriftenartikel
Thiel, W. Komplexe chemische Systeme realistisch modellieren. Nachrichten aus der Chemie 2013, 61, 1095–1096.
Zeitschriftenartikel
Liao, R.-Z.; Thiel, W. Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase. Journal of Computational Chemistry 2013, 34, 2389–2397.