178 citations · 191 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2015★ 178 cited
Heuristics-Guided Exploration of Reaction Mechanisms
Maike Bergeler, Gregor N. Simm, Jonny Proppe +1
For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of…
physics.comp-ph2014★ 13 cited
Mode-Tracking Based Stationary-Point Optimization
Maike Bergeler, Carmen Herrmann, Markus Reiher
In this work, we present a transition-state optimization protocol based on the Mode-Tracking algorithm [J. Chem. Phys. 118 (2003) 1634]. By calculating only the eigenvector of inte…