441 citations · 2.6k across the 77 of their papers we have counts for
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physics.chem-ph2025★ 10 cited
Accurate and scalable exchange-correlation with deep learning
Giulia Luise, Chin-Wei Huang, Thijs Vogels +25
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable…
physics.chem-ph2025
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
Sebastian Ehlert, Jan Hermann, Thijs Vogels +11
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol of the empirical ground truth) are essential for advancing computational chemistry methods. Howeve…