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20202024
most citedToo big, too small or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

19 citations · 25 across the 3 of their papers we have counts for

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cond-mat.mtrl-sci2023

Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals?

Yu Hsuan Liang, Hong-Zhou Ye, Timothy C. Berkelbach

Achieving kJ/mol accuracy in the cohesive energy of molecular crystals, as necessary for crystal structure prediction and the resolution of polymorphism, is an ongoing challenge in…