209 citations · 434 across the 8 of their papers we have counts for
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physics.chem-ph2022★ 26 cited
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
physics.chem-ph2022★ 96 cited
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks
Jan P. Unsleber, Stephanie A. Grimmel, Markus Reiher
Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-so…