2 papers
physics.chem-ph2026
Benchmarking foundation potentials against quantum chemistry methods for predicting molecular redox potentials
Yicheng Chen, Lixue Cheng, Yan Jing +1
Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary c…
physics.chem-ph2025
SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles
Gregor N. C. Simm, Jean Hélie, Hannes Schulz +13
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale n…