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Underscreening and hidden ion structures in large scale simulations of concentrated electrolytes
(AIP Publishing, 2021-10-01)The electrostatic screening length predicted by Debye–Hückel theory decreases with increasing ionic strength, but recent experiments have found that the screening length can instead increase in concentrated electrolytes. ... -
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
(AIP Publishing, 2021-11-22)Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than ... -
A deep learning augmented genetic algorithm approach to polycrystalline 2D material fracture discovery and design
(AIP Publishing, 2021-12-10)The gestalt of computational methods including physics-based molecular dynamics simulations, data-driven machine learning (ML) models, and biologically-inspired genetic algorithms affords a powerful toolbox for tackling ...
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