Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Ongoing advances in force field and computer hardware development enable the use of
molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of …

Coronavirus disease 2019 (COVID-19), due to infection by the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), is now causing a global pandemic. Aerosol …

Polymers, with the capacity to tunably alter properties and response based on manipulation
of their chemical characteristics, are attractive components in biomaterials. Nevertheless …

Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …

Molecular dynamics simulations provide theoretical insight into the microscopic behavior of
condensed-phase materials and, as a predictive tool, enable computational design of new …

The chemical design of polymers with target structural and/or functional properties
represents a grand challenge in materials science. While data-driven design approaches …

The multiscale design of soft materials requires an ensemble of computational techniques
spanning quantum-chemistry to molecular dynamics to continuum modeling. The recent …