23 citations · 23 across the 4 of their papers we have counts for
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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-ph2018★ 23 cited
AlGaAs crystals with direct 2 eV band gaps from computational alchemy
K. Y. Samuel Chang, O. Anatole von Lilienfeld
We use alchemical first order derivatives for the rapid yet robust prediction of band structures. The power of the approach is demonstrated for the design challenge of finding Al$_…