most citedLean CNNs for mapping electron charge density fields to material properties

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physics.chem-ph2026

Unraveling the PFAS helix: A statistical approach

Pranoy Ray, Haden Cavalli, Gashaw Bizana +5

The extreme persistence of per- and polyfluoroalkyl substances (PFAS) in the environment is rooted in their three-dimensional molecular conformation. The helical twist adopted by p…

physics.chem-ph2025★ 5 cited

Refining Coarse-Grained Molecular Topologies: A Bayesian Optimization Approach

Pranoy Ray, Adam P. Generale, Nikhith Vankireddy +6

Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature…