304 citations · 1.4k across the 15 of their papers we have counts for
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physics.chem-ph2015★ 178 cited
Heuristics-Guided Exploration of Reaction Mechanisms
Maike Bergeler, Gregor N. Simm, Jonny Proppe +1
For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of…
physics.chem-ph2015
A Bayesian Approach to Calibrating High-Throughput Virtual Screening Results and Application to Organic Photovoltaic Materials
Edward O. Pyzer-Knapp, Gregor N. Simm, Alan Aspuru-Guzik
A novel approach for calibrating quantum-chemical properties determined as part of a high-throughput virtual screen to experimental analogs is presented. Information on the molecul…