48 citations · 48 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2018
Alchemical normal modes unify chemical space
Stijn Fias, K. Y. Samuel Chang, O. Anatole von Lilienfeld
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space…
physics.chem-ph2015★ 48 cited
Fast and accurate predictions of covalent bonds in chemical space
K. Y. Samuel Chang, Stijn Fias, Raghunathan Ramakrishnan +1
We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigate…