2 citations · 2 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2020★ 2 cited
Thousands of reactants and transition states for competing E2 and S2 reactions
Guido Falk von Rudorff, Stefan N. Heinen, Marco Bragato +1
Reaction barriers are a crucial ingredient for first principles based computational retro-synthesis efforts as well as for comprehensive reactivity assessments throughout chemical…
physics.chem-ph2019
Machine learning the computational cost of quantum chemistry
Stefan Heinen, Max Schwilk, Guido Falk von Rudorff +1
Computational quantum mechanics based molecular and materials design campaigns consume increasingly more high-performance compute resources, making improved job scheduling efficien…