Publikationen von Walter Thiel
Alle Typen
Zeitschriftenartikel (627)
2018
Zeitschriftenartikel
148 (15), 154103 (2018)
An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics. The Journal of Chemical Physics
Zeitschriftenartikel
13 (7), S. 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
Zeitschriftenartikel
37 (5), S. 665 - 672 (2018)
Reductive Elimination of C6F5–C6F5 from Pd(II) Complexes: Influence of α-Dicationic Chelating Phosphines. Organometallics
Zeitschriftenartikel
8 (3), S. 1697 - 1702 (2018)
Computational Study of B(C6F5)3-Catalyzed Selective Deoxygenation of 1,2-Diols: Cyclic and Noncyclic Pathways. ACS Catalysis
Zeitschriftenartikel
140 (8), S. 3156 - 3169 (2018)
Half-Sandwich Ruthenium Carbene Complexes Link trans-Hydrogenation and gem-Hydrogenation of Internal Alkynes. Journal of the American Chemical Society 2017
Zeitschriftenartikel
82 (24), S. 13563 - 13571 (2017)
Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition. Journal of Organic Chemistry
Zeitschriftenartikel
19 (45), S. 30316 - 30331 (2017)
Solvent water interactions within the active site of the membrane type I matrix metalloproteinase. Physical Chemistry Chemical Physics
Zeitschriftenartikel
471 (4), S. 5025 - 5032 (2017)
ExoMol line lists – XXII. The rotation-vibration spectrum of silane up to 1200 K. Monthly Notices of the Royal Astronomical Society
Zeitschriftenartikel
56 (43), S. 13377 - 13381 (2017)
Catalytic Reductive Pinacol-Type Rearrangement of Unactivated 1,2-Diols through a Concerted, Stereoinvertive Mechanism. Angewandte Chemie International Edition
Zeitschriftenartikel
8 (19), S. 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
Zeitschriftenartikel
23 (50), S. 12353 - 12362 (2017)
Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence. Chemistry – A European Journal
Zeitschriftenartikel
121 (31), S. 7431 - 7442 (2017)
Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations. The Journal of Physical Chemistry B
Zeitschriftenartikel
56 (32), S. 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
Zeitschriftenartikel
56 (30), S. 8790 - 8794 (2017)
α-Radical Phosphines: Synthesis, Structure, and Reactivity. Angewandte Chemie International Edition
Zeitschriftenartikel
121 (26), S. 6390 - 6398 (2017)
Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase. The Journal of Physical Chemistry B
Zeitschriftenartikel
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
Zeitschriftenartikel
13 (6), S. 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
Zeitschriftenartikel
121 (13), S. 2572 - 2579 (2017)
Excited-State Decay Paths in Tetraphenylethene Derivatives. The Journal of Physical Chemistry A
Zeitschriftenartikel
139 (13), S. 4948 - 4953 (2017)
α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes. Journal of the American Chemical Society
Zeitschriftenartikel
56 (13), S. 3599 - 3604 (2017)
Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale. Angewandte Chemie International Edition