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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…
cond-mat.mtrl-sci2017
Direction-dependent secondary bonds and their stepwise melting in a uracil-based molecular crystal studied by infrared spectroscopy and theoretical modeling
Zsolt Szekrényes, Péter R. Nagy, György Tarczay +3
Three types of supramolecular interactions are identified in the three crystallographic directions in crystals of 1,4-bis[(1-hexylurac-6-yl)ethynyl]benzene, a uracil-based molecule…