235 citations · 527 across the 18 of their papers we have counts for
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physics.chem-ph2014★ 235 cited
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
Thomas Weymuth, Erik P. A. Couzijn, Peter Chen +1
We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals.…
physics.chem-ph2014★ 59 cited
Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design
Thomas Weymuth, Markus Reiher
The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry pla…
physics.chem-ph2014★ 33 cited
Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts
Thomas Weymuth, Markus Reiher
Rational design of molecules and materials usually requires extensive screening of molecular structures for the desired property. The inverse approach to deduce a structure for a p…