22 citations · 23 across the 4 of their papers we have counts for
5 papers
NEMORA: Neural Equivariant Multipole Operators for Long-Range Atomistic Learning
Jay L. Kaplan, Samuel Varner, Rebecca Willett +1
Equivariant graph neural networks have emerged as foundational architectures for machine-learned interatomic potentials, approaching quantum-chemical accuracy at a fraction of the…
Stockmayer Fluid with a Shifted Dipole: Bulk Behavior
Pierre J. Walker, Ananya Venkatachalam, Samuel Varner +2
Shifting the point dipole from the center of a Stockmayer particle is a simple geometric modification that has been explored previously, yet its implications for liquid structure,…
Mechanisms of Chain Exchange in Diblock Copolymer Micelles
Samuel Varner, Marcus Müller, Alejandro Gallegos +3
We investigate the mechanism of chain exchange in diblock copolymer micelles using two distinct yet complementary simulation techniques. First, enhanced sampling method is combined…
Stockmayer Fluid with a Shifted Dipole: Interfacial Behavior
Samuel Varner, Pierre J. Walker, Ananya Venkatachalam +2
We investigate the properties of the liquid-vapor interface in the shifted Stockmayer fluid using molecular dynamics simulations in the canonical ensemble. We study the role of the…
PySAGES: flexible, advanced sampling methods accelerated with GPUs
Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. Pérez-Lemus +11
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced…