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cond-mat.soft2026
Relating solute interactions to interfacial properties
Varun Mandalaparthy, Benjamin M. Curlee, William G. Noid
Liquid interfaces are both ubiquitous and also critically important for many commercial products, modern technologies, biological processes, and environmental phenomena. The proper…
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…