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Publications by Walter Thiel

Α-Cationic Arsines: Synthesis, Structure, Reactivity, and Applications

Journal of the American Chemical Society
BiochemistryColloidCatalysisChemistrySurface Chemistry
2016English

Stabilization of a Two-Coordinate [GeCl]+Cation by Simultaneous Σ and Π Donation From a Monodentate Carbodiphosphorane

Angewandte Chemie - International Edition
CatalysisChemistry
2013English

Evaluation of Spin-Orbit Couplings With Linear-Response Time-Dependent Density Functional Methods

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

Assessment of Franck–Condon Methods for Computing Vibrationally Broadened UV–vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin, and 5-Thioflavin

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2014English

Torands Revisited: Metal Sequestration and Self-Assembly of Cyclo-2,9-Tris-1,10-Phenanthroline Hexaaza Macrocycles

Chemistry - A European Journal
Organic ChemistryCatalysisChemistry
2015English

Analytic Gradient and Derivative Couplings for the Spin-Flip Extended Configuration Interaction Singles Method: Theory, Implementation, and Application to Proton Transfer

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2018English

Generalized Trajectory Surface-Hopping Method for Internal Conversion and Intersystem Crossing

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2014English

Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase

Journal of Physical Chemistry B
SurfacesTheoretical ChemistryMaterials ChemistryFilmsMedicineCoatingsPhysical
2017English

QM/MM Study of the Taxadiene Synthase Mechanism

Journal of Computational Chemistry
Computational MathematicsChemistry
2019English

Big Data Analysis of Ab Initio Molecular Integrals in the Neglect of Diatomic Differential Overlap Approximation

Journal of Computational Chemistry
Computational MathematicsChemistry
2018English

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