2 papers
cond-mat.soft2026
Progress toward a better BOCS: Systematic coarse-graining with local density potentials
Maria C. Lesniewski, Michael R. DeLyser, W. G. Noid
We describe version 5.0 of the Bottom-up Open-source Coarse-graining Software (BOCS) package. BOCS employs the force-matching variational principle to parameterize potentials for c…
cond-mat.soft2025
Accurate coarse-graining of small organic molecules in melts and thin films using density-dependent potentials
Sayan Dutta, Maria C. Lesniewski, Muhammad Nawaz Qaisrani +3
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic s…