Publikationen

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 2014, 79, 12136–12147.

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 2014, 10, 5549–5566.

Luzio, A.; Fazzi, D.; Nübling, F.; Matsidik, R.; Straub, A.; Komber, H.; Guissani, E.; Watkins, S. E.; Barbatti, M.; Thiel, W.; 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 2014, 26, 6233–6240.

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 2014, 53, 11015–11019.

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

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 2014, 141, 124122/1–124122/16.

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

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 2014, 20, 12298–12309.

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 2014, 10, 3807–3820.

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 2014, Nr. 25, 5476–5486.

Thiel, W. Computational Catalysis—Past, Present, and Future. Angewandte Chemie International Edition 2014, 53, 8605–8613.

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 2014, 53, 8649–8653.

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 2014, 5, 2682–2687.

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.

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 2014, 20, 8575–8578.

Saito, T.; Thiel, W. Quantum Mechanics/Molecular Mechanics Study of Oxygen Binding in Hemocyanin. The Journal of Physical Chemistry B 2014, 118, 5034–5043.

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.

Sen, K.; Thiel, W. Role of Two Alternate Water Networks in Compound I Formation in P450eryF. The Journal of Physical Chemistry B 2014, 118, 2810–2820.

Thiel, W. Semiempirical quantum–chemical methods. WIREs Computational Molecular Science 2014, 4, 145–157.

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 2014, 118, 1743–1753.