Develops pseudo-atomic natural orbital (pANO) basis sets for F12 calculations that match cc-pVnZ-F12 quality at smaller sizes with familiar shell structure.
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2 Pith papers cite this work. Polarity classification is still indexing.
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Pith papers citing it
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2026 2verdicts
UNVERDICTED 2representative citing papers
The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
citing papers explorer
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pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
Develops pseudo-atomic natural orbital (pANO) basis sets for F12 calculations that match cc-pVnZ-F12 quality at smaller sizes with familiar shell structure.
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Chemical Origins of Non-Bonded Interactions Within and Between Solids
The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.