Cui, G.; Thiel, W. Generalized Trajectory Surface-Hopping Method for Internal Conversion and Intersystem Crossing. The Journal of Chemical Physics2014, 141, 124101/1–124101/13.
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 Edition2014, 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 Letters2014, 5, 2682–2687.
Cui, G.; Cao, X.-Y.; Fang, W.-H.; Dolg, M.; Thiel, W. Photoinduced Gold(I)–Gold(I) Chemical Bonding in Dicyanoaurate Oligomers. Angewandte Chemie International Edition2013, 52, 10281–10285.
Spörkel, L.; Cui, G.; Thiel, W. Photodynamics of Schiff Base Salicylideneaniline: Trajectory Surface-Hopping Simulations. The Journal of Physical Chemistry A2013, 117, 4574–4583.
Cui, G.; Fang, W. State-Specific Heavy-Atom Effect on Intersystem Crossing Processes in 2-Thiothymine: A Potential Photodynamic Therapy Photosensitizer. The Journal of Chemical Physics2013, 138, 044315 (1)-044315 (9).
Cui, G.; Thiel, W. Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker2013, 125, 451–454.
Cui, G.; Thiel, W. Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker2013, 52, 433–436.
Cui, G.; Lu, Y.; Thiel, W. Electronic Excitation Energies, Three-State Intersections, and Photodissociation Mechanisms of Benzaldehyde and Acetophenone. Chemical Physics Letters2012, 537, 21–26.
Cui, G.; Lan, Z.; Thiel, W. Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore. Journal of the American Chemical Society2012, 134, 1662–1672.
Cui, G.; Fang, W. Ab Initio Trajectory Surface-Hopping Study on Ultrafast Deactivation Process of Thiophene. The Journal of Physical Chemistry A2011, 115, 1766–1776.
Shalini Yadav, a postdoctoral researcher at the Max-Planck-Institut für Kohlenforschung, has received the Alexander von Humboldt Fellowship to advance her computational chemistry research on enzymes.