Publications of Walter Thiel
All genres
Journal Article (627)
2018
Journal Article
148 (15), 154103 (2018)
An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics. The Journal of Chemical Physics
Journal Article
13 (7), pp. 780 - 784 (2018)
QM/MM Studies on Photoisomerization Dynamics of Azobenzene Chromophore Tethered to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role. Chemistry – An Asian Journal
Journal Article
37 (5), pp. 665 - 672 (2018)
Reductive Elimination of C6F5–C6F5 from Pd(II) Complexes: Influence of α-Dicationic Chelating Phosphines. Organometallics
Journal Article
8 (3), pp. 1697 - 1702 (2018)
Computational Study of B(C6F5)3-Catalyzed Selective Deoxygenation of 1,2-Diols: Cyclic and Noncyclic Pathways. ACS Catalysis
Journal Article
140 (8), pp. 3156 - 3169 (2018)
Half-Sandwich Ruthenium Carbene Complexes Link trans-Hydrogenation and gem-Hydrogenation of Internal Alkynes. Journal of the American Chemical Society 2017
Journal Article
82 (24), pp. 13563 - 13571 (2017)
Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition. Journal of Organic Chemistry
Journal Article
19 (45), pp. 30316 - 30331 (2017)
Solvent water interactions within the active site of the membrane type I matrix metalloproteinase. Physical Chemistry Chemical Physics
Journal Article
471 (4), pp. 5025 - 5032 (2017)
ExoMol line lists – XXII. The rotation-vibration spectrum of silane up to 1200 K. Monthly Notices of the Royal Astronomical Society
Journal Article
56 (43), pp. 13377 - 13381 (2017)
Catalytic Reductive Pinacol-Type Rearrangement of Unactivated 1,2-Diols through a Concerted, Stereoinvertive Mechanism. Angewandte Chemie International Edition
Journal Article
8 (19), pp. 4727 - 4734 (2017)
Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces. The Journal of Physical Chemistry Letters
Journal Article
23 (50), pp. 12353 - 12362 (2017)
Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence. Chemistry – A European Journal
Journal Article
121 (31), pp. 7431 - 7442 (2017)
Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations. The Journal of Physical Chemistry B
Journal Article
56 (32), pp. 9341 - 9345 (2017)
Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor. Angewandte Chemie International Edition
Journal Article
56 (30), pp. 8790 - 8794 (2017)
α-Radical Phosphines: Synthesis, Structure, and Reactivity. Angewandte Chemie International Edition
Journal Article
121 (26), pp. 6390 - 6398 (2017)
Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase. The Journal of Physical Chemistry B
Journal Article
146 (24), 244108 (2017)
Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels. The Journal of Chemical Physics
Journal Article
13 (6), pp. 2954 - 2961 (2017)
Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model. Journal of Chemical Theory and Computation
Journal Article
121 (13), pp. 2572 - 2579 (2017)
Excited-State Decay Paths in Tetraphenylethene Derivatives. The Journal of Physical Chemistry A
Journal Article
139 (13), pp. 4948 - 4953 (2017)
α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes. Journal of the American Chemical Society
Journal Article
56 (13), pp. 3599 - 3604 (2017)
Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale. Angewandte Chemie International Edition