83 citations · 88 across the 2 of their papers we have counts for
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physics.chem-ph2024★ 5 cited
Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
Charlotte H. Müller, Miguel Steiner, Jan P. Unsleber +6
Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexit…
physics.chem-ph2019★ 83 cited
Systematic Microsolvation Approach with a Cluster-Continuum Scheme and Conformational Sampling
Gregor N. Simm, Paul L. Türtscher, Markus Reiher
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ran…