7.7k citations · 9.9k across the 18 of their papers we have counts for
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physics.chem-ph2017★ 175 cited
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
Tristan Bereau, Robert A. DiStasio, Alexandre Tkatchenko +1
Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a co…
cond-mat.mtrl-sci2017★ 7.7k cited
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…