Publication date: 15th December 2025
Next-generation technologies in energy storage, molecular separations, and optoelectronics depend critically on how molecules assemble in the solid state. Small changes in packing can switch porosity on or off, alter diffusion pathways, or dramatically change charge transport. Being able to predict and control the supramolecular assembly of materials remains one of the central challenges in molecular materials design. Yet the fundamental question of determining what phase a molecule will form – whether crystalline, disordered, or amorphous – and the atomic structure it adopts remains a major unsolved problem. In this talk, I will present an “assembly-aware” digital framework for predicting the solid-state structure of molecular materials that couples atomistic calculations on molecular dimers with coarse-grained statistical mechanical models, separating the influence of molecular shape and intermolecular interactions on supramolecular assembly. These models have the potential to act as fast, physics-informed surrogates inside high-throughput or self-driving workflows, guiding synthesis towards regions of chemical space that are both structurally and functionally promising.
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International Conference on Hybrid and Organic Photovoltaics
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