Publications of Walter Thiel

Fazzi, D.; Barbatti, M.; Thiel, W.: Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. Physical Chemistry Chemical Physics 17 (12), pp. 7787 - 7799 (2015)

Loerbroks, C.; Boulanger, E.; Thiel, W.: Solvent Influence on Cellulose 1,4-β-Glycosidic Bond Cleavage: A Molecular Dynamics and Metadynamics Study. Chemistry – A European Journal 21 (14), pp. 5477 - 5487 (2015)

Spörkel, L.; Jankowska, J.; Thiel, W.: Photoswitching of Salicylidene Methylamine: A Theoretical Photodynamics Study. Journal of Physical Chemistry B 119 (6), pp. 2702 - 2710 (2015)

Holle, S.; Escudero, D.; Inés, B.; Rust, J.; Thiel, W.; Alcarazo, M.: On the Reactivity of Tetrakis(trifluoromethyl)cyclopentadienone towards Carbon-Based Lewis Bases. Chemistry – A European Journal 21 (7), pp. 2744 - 2749 (2015)

Karasulu, B.; Thiel, W.: Amine Oxidation Mediated by N-Methyltryptophan Oxidase: Computational Insights into the Mechanism, Role of Active-Site Residues, and Covalent Flavin Binding. ACS Catalysis 5 (2), pp. 1227 - 1239 (2015)

Karasulu, B.; Thiel, W.: Photoinduced Intramolecular Charge Transfer in an Electronically Modified Flavin Derivative: Roseoflavin. Journal of Physical Chemistry B 119 (3), pp. 928 - 943 (2015)

Owens, A.; Yurchenko, S. N.; Yachmenev, A.; Thiel, W.: A global potential energy surface and dipole moment surface for silane. The Journal of Chemical Physics 143, 244317 (2015)

Sauer, S. P. A.; Pitzner-Frydendahl, H. F.; Buse, M.; Jensen, H. J. A.; Thiel, W.: Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths. Molecular Physics 113 (13-14), pp. 2026 - 2045 (2015)

Wolf, L. M.; Thiel, W.: Origin of Inversion versus Retention in the Oxidative Addition of 3-Chloro-cyclopentene to Pd(0)L_n. Journal of Organic Chemistry 79 (24), pp. 12136 - 12147 (2014)

Karasulu, B.; Götze, J. P.; Thiel, W.: Assessment of Franck–Condon Methods for Computing Vibrationally Broadened UV–vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin, and 5-Thioflavin. Journal of Chemical Theory and Computation 10 (12), pp. 5549 - 5566 (2014)

Luzio, A.; Fazzi, D.; Nübling, F.; Matsidik, R.; Straub, A.; Komber, H.; Guissani, E.; Watkins, S. E.; Barbatti, M.; Thiel, W. et al.; Gann, E.; Thomsen, L.; McNeill, C. R.; Caironi, M.; Sommer, M.: Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation. Chemistry of Materials 26 (21), pp. 6233 - 6240 (2014)

Escudero, D.; Thiel, W.: Exploring the Triplet Excited State Potential Energy Surfaces of a Cyclometalated Pt(II) Complex: Is There Non-Kasha Emissive Behavior? Inorganic Chemistry 53 (20), pp. 11015 - 11019 (2014)

Götze, J.; Kröner, D.; Banerjee, S.; Karasulu, B.; Thiel, W.: Carotenoids as a Shortcut for Chlorophyll Soret-to-Q Band Energy Flow. ChemPhysChem 15 (15), pp. 3392 - 3401 (2014)

Nikiforov, A.; Gamez, J. A.; Thiel, W.; Huix-Rotllant, M.; Filatov, M.: Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules. The Journal of Chemical Physics 141, pp. 124122/1 - 124122/16 (2014)

Cui, G.; Thiel, W.: Generalized trajectory surface-hopping method for internal conversion and intersystem crossing. The Journal of Chemical Physics 141, pp. 124101/1 - 124101/13 (2014)

Loerbroks, C.; van Rijn, J.; Ruby, M.-P.; Tong, Q.; Schüth, F.; Thiel, W.: Reactivity of Metal Catalysts in Glucose–Fructose Conversion. Chemistry - A European Journal 20 (38), pp. 12298 - 12309 (2014)

Altun, A.; Breidung, J.; Neese, F.; Thiel, W.: Correlated Ab Initio and Density Functional Studies on H₂ Activation by FeO⁺. Journal of Chemical Theory and Computation 10 (9), pp. 3807 - 3820 (2014)

Loerbroks, C.; Böker, B.; Cordes, J.; Barrett, A. G. M.; Thiel, W.: Spiroaminals – Crystal Structure and Computational Investigation of Conformational Preferences and Tautomerization Reactions. European Journal of Organic Chemistry (25), pp. 5476 - 5486 (2014)

Thiel, W.: Computational Catalysis—Past, Present, and Future. Angewandte Chemie International Edition 53 (33), pp. 8605 - 8613 (2014)

Zhang, Q.; Chen, X.; Cui, G.; Fang, W.-H.; Thiel, W.: Concerted Asynchronous Hula-Twist Photoisomerization in the S65T/H148D Mutant of Green Fluorescent Protein. Angewandte Chemie International Edition 53 (33), pp. 8649 - 8653 (2014)