Publications

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.

Cui, G.; Cao, X.-Y.; Fang, W.-H.; Dolg, M.; Thiel, W. Photoinduced Gold(I)–Gold(I) Chemical Bonding in Dicyanoaurate Oligomers. Angewandte Chemie 2013, 125, 10471–10475.

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 Edition 2013, 52, 10281–10285.

Polyak, I.; Boulanger, E.; Sen, K.; Thiel, W. A Microiterative Intrinsic Reaction Coordinate Method for Large QM/MM Systems. Physical Chemistry Chemical Physics 2013, 15, 14188–14195.

Karasulu, B.; Patil, M.; Thiel, W. Amine Oxidation Mediated by Lysine-Specific Demethylase 1: Quantum Mechanics/Molecular Mechanics Insights into Mechanism and Role of Lysine 661. Journal of the American Chemical Society 2013, 135, 13400–13413.

Silva-Junior, M. R.; Mansurova, M.; Gärtner, W.; Thiel, W. Photophysics of Structurally Modified Flavin Derivatives in the Blue-Light Photoreceptor YtvA: A Combined Experimental and Theoretical Study. ChemBioChem: A European Journal of Chemical Biology 2013, 14, 1648–1661.

Yurchenko, S. N.; Tennyson, J.; Barber, R. J.; Thiel, W. Vibrational Transition Moments of CH₄ from First Principles. Journal of Molecular Spectroscopy 2013, 291, 69–76.

Marquardt, R.; Sagui, K.; Zheng, J.; Thiel, W.; Luckhaus, D.; Yurchenko, S.; Mariotti, F.; Quack, M. Global Analytical Potential Energy Surface for the Electronic Ground State of NH₃ from High Level Ab Initio Calculations. The Journal of Physical Chemistry A 2013, 117, 7502–7522.

Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W. Quantum Mechanics/Molecular Mechanics Dual Hamiltonian Free Energy Perturbation. The Journal of Chemical Physics 2013, 139, 064105/1–064105/11.

Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 2013, 125, 8158–8161.

Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 2013, 52, 8000–8003.

Gámez, J. A.; Weingart, O.; Koslowski, A.; Thiel, W. Periodic Decay in the Photoisomerisation of p-Aminoazobenzene. Physical Chemistry Chemical Physics 2013, 15, 11814–11821.

Kumari, D.; Singh, H.; Patil, M.; Thiel, W.; Pant, C. S.; Banerjee, S. Synthesis, Characterization, Thermal and Computational Studies of Novel Tetra-Azido Esters as Energetic Plasticizers. Thermochimica Acta 2013, 562, 96–104.