activity
20122025
most citedReliable and Practical Computational Prediction of Molecular Crystal Polymorphs

209 citations · 386 across the 8 of their papers we have counts for

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Showing 2020Show all

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physics.chem-ph2020★ 139 cited

QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst +3

We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to se…