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.

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.

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.

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.

Gámez, J. A.; Koslowski, A.; Thiel, W. Enhanced E → Z Photoisomerisation in 2-Aminoazobenzene. RSC Advances 2014, 4, 1886–1889.

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.

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.

Thiel, W.; Hummer, G. Nobel 2013 Chemistry: Methods for Computational Chemistry. Nature 2013, 504, 96–97.

Yachmenev, A.; Polyak, I.; Thiel, W. Theoretical Rotation-Vibration Spectrum of Thioformaldehyde. The Journal of Chemical Physics 2013, 139, 204309/1–204309/14.

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.

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 2013, 19, 15639–15644.

Thiel, W. Komplexe Chemische Systeme Realistisch Modellieren. Nachrichten aus der Chemie 2013, 61, 1095–1096.

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.