Models for hydrated and neat hydrocarbons are developed with the adaptive force matching method using either B3LYP-D3(BJ) or MP2 as reference. Hydrocarbons, being non-polar, present an opportunity to ...
“Force fields” have long captured our imagination — the invisible shields of science-fiction lore that protect starships and superheroes from harm. But in the world of scientific discovery, force ...
Molecular dynamics (MD) simulations can reveal atomistic mechanisms for a wide range of fundamental material, chemical, and biological processes. Ab initio methods like density functional theory (DFT) ...
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