151 citations · 151 across the 2 of their papers we have counts for
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physics.chem-ph2018
Exploration of Reaction Pathways and Chemical Transformation Networks
Gregor N. Simm, Alain C. Vaucher, Markus Reiher
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that…
physics.chem-ph2018
Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes
Gregor N. Simm, Markus Reiher
For a theoretical understanding of the reactivity of complex chemical systems, relative energies of stationary points on potential energy hypersurfaces need to be calculated to hig…