Intelligent cross-linking in polymer simulations: SuSi’s approach to complex 3D networks

2025/07/18 by David Naranjo, Didac Martí, Carlos Alemán +3 · 1 voice
Chemical Engineering · Materials Science · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Polymer composites and self-healing

paper · doi:10.1016/j.cpc.2025.109767

openalex publication_date 2025/07/18 · crossref created 2025/07/18 · crossref deposited 2025/09/04 · openalex created_date 2025/10/10 · crossref issued 2025/11/01 · crossref published 2025/11/01 · crossref published-print 2025/11/01 · crossref indexed 2026/01/16 · openalex updated_date 2026/08/01

Citations

• A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
• Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
• Development and testing of a general amber force field
• Molecularly Imprinted Polymers in Electrochemical and Optical Sensors
• Engineering precision nanoparticles for drug delivery

Discussions

• 📃David Naranjo, Didac Martí, Carlos Alemán, José García-Torres, Juan Torras, Intelligent cross-linking in polymer simulations: SuSi’s approach to complex 3D networks, Computer Physics Communications, [bsky, 0 points, 0 comments]