209 citations · 434 across the 8 of their papers we have counts for
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physics.chem-ph2021★ 45 cited
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…
physics.chem-ph2021★ 32 cited
Solvation Free Energies in Subsystem Density Functional Theory
Moritz Bensberg, Paul L. Türtscher, Jan P. Unsleber +2
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of…