Thomas Weymuth
ETH Zurich
27 Papers
269 Citations
Thomas Weymuth is an academic researcher from ETH Zurich. The author has contributed to research in topics: Raman optical activity & Chemistry. The author has an hindex of 12, co-authored 22 publications. Previous affiliations of Thomas Weymuth include Karlsruhe Institute of Technology.
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Papers
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
TL;DR: In this paper, the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange correlation functionals is presented.
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New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals.
TL;DR: No functional to be reliable for all reactions is found and it is highlighted that the performance assessed for different density functionals depends significantly on the reference molecule set chosen.
MOVIPAC: Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations
Thomas Weymuth,Moritz P. Haag,Karin Kiewisch,Sandra Luber,Stephan Schenk,Christoph R. Jacob,Carmen Herrmann,Johannes Neugebauer,Markus Reiher +8 more
TL;DR: An approximation to the entire spectrum can be obtained using the Cartesian Tensor Transfer Method, and this work investigates the ROA spectrum of this structure and compares it to the spectra of α‐ and 310‐helical analogs.
62
Inverse quantum chemistry: Concepts and strategies for rational compound design
Thomas Weymuth,Markus Reiher +1 more
TL;DR: In inverse quantum chemical approaches proposed so far, the goal of inverse quantum chemistry is to find a structure featuring one or more desired properties.
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Gradient‐driven molecule construction: An inverse approach applied to the design of small‐molecule fixating catalysts
Thomas Weymuth,Markus Reiher +1 more
TL;DR: Weymuth et al. as discussed by the authors proposed a method for calculating the jacket potentials that fulfill a predefined target requirement, such as the vanishing geometry gradients on all atoms of a subsystem consisting of a metal center binding the small molecule to be activated.
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