502 citations · 507 across the 5 of their papers we have counts for
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First-Principles Atomistic Structure and Dynamics of Polyethylene During High-Pressure Radical Polymerization via Machine Learning Force Fields
Bharatha K. Gunawardana, Teresa Shah, Bicha Azizova +6
Polyethylene (PE) is one of the most commonly used synthetic polymers. While the synthesis and processing protocols for PE are well established, precise experimental assignment of…
Orbitally-Resolved Mechanical Properties of Solids from Maximally Localized Wannier Functions
Ethan T. Ritz, Guru Khalsa, Hsin-Yu Ko +3
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized…
Substrate Induced van der Waals Force Effect on the Stability of Violet Phosphorous
Sarabpreet Singh, Mahdi Ghafariasl, Hsin-Yu Ko +4
The van der Waals (vdWs) forces between monolayers has been a unique distinguishing feature of exfoliable materials since the first isolation of graphene. However, the vdWs interac…
Thermal Expansion in Dispersion-Bound Molecular Crystals
Hsin-Yu Ko, Robert A. DiStasio, Biswajit Santra +1
We explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular cryst…