Publications of Walter Thiel

Cui, G.; Thiel, W.: Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study. The Journal of Physical Chemistry Letters 5 (15), pp. 2682 - 2687 (2014)

Sen, K.; Crespo-Otero, R.; Thiel, W.; Barbatti, M.: Electronic structure of fullerene-squaraine complexes for photovoltaic devices. Computational & Theoretical Chemistry 1040-1041, pp. 237 - 242 (2014)

Gu, L.; Gopakumar, G.; Gualco, P.; Thiel, W.; Alcarazo, M.: Bis- and Tris(pyrazolyl)borate/Methane-Stabilized P^III-Centered Cations. Chemistry - A European Journal 20 (28), pp. 8575 - 8578 (2014)

Saito, T.; Thiel, W.: Quantum Mechanics/Molecular Mechanics Study of Oxygen Binding in Hemocyanin. The Journal of Physical Chemistry B 118 (19), pp. 5034 - 5043 (2014)

Boulanger, E.; Thiel, W.: Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field. Journal of Chemical Theory and Computation 10 (4), pp. 1795 - 1809 (2014)

Sen, K.; Thiel, W.: Role of Two Alternate Water Networks in Compound I Formation in P450eryF. The Journal of Physical Chemistry B 118 (11), pp. 2810 - 2820 (2014)

Thiel, W.: Semiempirical quantum–chemical methods. WIREs Computational Molecular Science 4 (2), pp. 145 - 157 (2014)

Marian, C. M.; Nakagawa, S.; Rai-Constapel, V.; 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 118 (7), pp. 1743 - 1753 (2014)

Seidel, G.; Gabor, B.; Goddard, R.; Heggen, B.; Thiel, W.; Fürstner, A.: Gold Carbenoids: Lessons Learnt from a Transmetalation Approach. Angewandte Chemie International Edition 53 (3), pp. 879 - 882 (2014)

Spörkel, L.; Cui, G.; Koslowski, A.; Thiel, W.: Nonequilibrium H/D Isotope Effects from Trajectory-Based Nonadiabatic Dynamics. The Journal of Physical Chemistry A 118 (1), pp. 152 - 157 (2014)

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 140, pp. 194105/1 - 194105/8 (2014)

Gámez, J. A.; Koslowski, A.; Thiel, W.: Enhanced E → Z photoisomerisation in 2-aminoazobenzene. RSC Advances 4 (4), pp. 1886 - 1889 (2014)

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 135 (50), pp. 18815 - 18823 (2013)

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 139, 234108, p. 234108 (2013)

Thiel, W.; Hummer, G.: Nobel 2013 Chemistry: Methods for computational chemistry. Nature 504 (7478), pp. 96 - 97 (2013)

Yachmenev, A.; Polyak, I.; Thiel, W.: Theoretical rotation-vibration spectrum of thioformaldehyde. The Journal of Chemical Physics 139, pp. 204309/1 - 204309/14 (2013)

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 19 (48), pp. 16282 - 16294 (2013)

Escudero, D.; Heuser, E.; Meier, R. J.; Schäferling, M.; Thiel, W.; Holder, E.: Unveiling Photodeactivation Pathways for a New Iridium(III) Cyclometalated Complex. Chemistry - A European Journal 19 (46), pp. 15639 - 15644 (2013)

Thiel, W.: Komplexe chemische Systeme realistisch modellieren. Nachrichten aus der Chemie 61 (11), pp. 1095 - 1096 (2013)

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 34 (27), pp. 2389 - 2397 (2013)