23 citations · 23 across the 4 of their papers we have counts for
4 papers
An Information-theoretic Collective Variable for Configurational Entropy
Ashley Z. Guo, Kaelyn Chang, Nicholas J. Corrente
Entropy governs molecular self-assembly, phase transitions, and material stability, yet remains challenging to quantify and directly control in molecular systems. Here, we demonstr…
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…
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$_…
Quantum Mechanical Treatment of Variable Molecular Composition: From "Alchemical" Changes of State Functions to Rational Compound Design
K. Y. Samuel Chang, O. Anatole von Lilienfeld
"Alchemical" interpolation paths, i.e.~coupling systems along fictitious paths that without realistic correspondence, are frequently used within materials and molecular modeling an…