The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …

Chemical methods developed over the past two decades enable preparation of colloidal
nanocrystals with uniform size and shape. These Brownian objects readily order into …

Machine learning (ML) is transforming all areas of science. The complex and time-
consuming calculations in molecular simulations are particularly suitable for an ML …

Global machine learning force fields, with the capacity to capture collective interactions in
molecular systems, now scale up to a few dozen atoms due to considerable growth of model …

Advances in machine learned interatomic potentials (MLIPs), such as those using neural
networks, have resulted in short-range models that can infer interaction energies with near …

Colloidal quantum dots (QDs) are nanoscale semiconductor crystals with surface ligands
that enable their dispersion in solvents. Quantum confinement effects facilitate wave function …

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly
supplementing the strongly constrained and appropriately normed (SCAN) meta …

Coherence phenomena arise from interference, or the addition, of wave-like amplitudes with
fixed phase differences. Although coherence has been shown to yield transformative ways …

Serving as the basis of cell life, interactions between nucleic acids and proteins play
essential roles in fundamental cellular processes. Aptamers are unique single-stranded …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …