Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
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Semi-empirical simulations show ionized glyphosate adsorbs more strongly to single-walled carbon nanotubes than the neutral form, with potential for environmental remediation.
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Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
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Computational study of interactions between ionized glyphosate and carbon nanotube: An alternative for mitigating environmental contamination
Semi-empirical simulations show ionized glyphosate adsorbs more strongly to single-walled carbon nanotubes than the neutral form, with potential for environmental remediation.