178 citations · 469 across the 8 of their papers we have counts for
Showing 2018Show all
2 papers · 1 filter
physics.chem-ph2018★ 59 cited
Mechanism Deduction from Noisy Chemical Reaction Networks
Jonny Proppe, Markus Reiher
We introduce KiNetX, a fully automated meta-algorithm for the kinetic analysis of complex chemical reaction networks derived from semi-accurate but efficient electronic structure c…
physics.chem-ph2018★ 33 cited
Statistical Analysis of Semiclassical Dispersion Corrections
Thomas Weymuth, Jonny Proppe, Markus Reiher
Semiclassical dispersion corrections developed by Grimme and coworkers have become indispensable in applications of Kohn-Sham density functional theory. We present an in-depth asse…