(88d) Electronic Structure and Reactivity Predictions for Soft Material Length Scales

Fundamental knowledge gaps are endemic in our understanding of how emergent properties of soft materials are linked to the quantum mechanical (QM) world. The limitations of current modeling paradigms inhibit the understanding and design of classes of soft materials for which QM phenomenology is critical. I will describe some of our recent work accelerating QM predictions of reactivity in simulations of soft materials, allowing access to traditionally difficult mechanical predictions under extreme deformation. I will also discuss the prospects for mapping rigorous QM predictions to traditional coarse-grained models from the "bottom-up", highlighting the potential for translating the power of black-box quantum chemistry calculations to coarse-grained resolutions of soft materials.