255 citations · 893 across the 44 of their papers we have counts for
3 papers · 1 filter
Water on hexagonal boron nitride from diffusion Monte Carlo
Yasmine S. Al-Hamdani, Ming Ma, Dario Alfè +2
Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here we…
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…
Many Molecular Properties from One Kernel in Chemical Space
Raghunathan Ramakrishnan, O. Anatole von Lilienfeld
We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varyi…