96 citations · 186 across the 4 of their papers we have counts for
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SCINE -- Software for Chemical Interaction Networks
Thomas Weymuth, Jan P. Unsleber, Paul L. Tuertscher +11
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculati…
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…
Expansive Quantum Mechanical Exploration of Chemical Reaction Paths
Alberto Baiardi, Stephanie A. Grimmel, Miguel Steiner +4
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routin…
On the Predictive Power of Chemical Concepts
Stephanie A. Grimmel, Markus Reiher
Many chemical concepts can be well defined in the context of quantum chemical theories. Examples are the electronegativity scale of Mulliken and Jaffe and the hard and soft acids a…