most citedEfficient first-principles modeling of complex molecular crystals at sub-chemical accuracy

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cond-mat.mtrl-sci2026★ 1 cited

Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy

Benjamin X. Shi, Kristina M. Herman, Flaviano Della Pia +5

Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional material…