A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ...
arXiv preprint arXiv:2401.00096, 2023
193 2023 DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory F Della Pia, A Zen, D Alfè, A Michaelides
The Journal of Chemical Physics 157 (13), 2022
17 2022 A foundation model for atomistic materials chemistry, arXiv, 2024 I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ...
arXiv preprint arXiv:2401.00096 10, 2024
15 2024 Control of proton transport and hydrogenation in double-gated graphene J Tong, Y Fu, D Domaretskiy, F Della Pia, P Dagar, L Powell, D Bahamon, ...
Nature 630 (8017), 619-624, 2024
12 2024 Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, ...
Faraday Discussions 256, 120-138, 2025
6 2025 A foundation model for atomistic materials chemistry, arXiv I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ...
arXiv preprint arXiv:2401.00096 10, 2024
6 2024 How accurate are simulations and experiments for the lattice energies of molecular crystals? F Della Pia, A Zen, D Alfè, A Michaelides
Physical Review Letters 133 (4), 046401, 2024
4 2024 F Della Pia, D Alfe
Physical Review B 105 (13), 134109, 2022
3 2022 Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset BX Shi, F Della Pia, YS Al-Hamdani, A Michaelides, D Alfè, A Zen
arXiv preprint arXiv:2412.16405, 2024
1 2024 Is fixed-node diffusion quantum Monte Carlo reproducible? F Della Pia, B Shi, YS Al-Hamdani, D Alfè, T Anderson, M Barborini, ...
arXiv preprint arXiv:2501.12950, 2025
2025 On the increase of the melting temperature of water confined in one-dimensional nano-cavities F Della Pia, A Zen, V Kapil, FL Thiemann, D Alfè, A Michaelides
The Journal of Chemical Physics 161 (22), 2024
2024 Soft matter–water interface: general discussion EHG Backus, GB Ari, S Benaglia, M Bonn, AT Bui, SJ Cox, F Della Pia, ...
Faraday Discussions 249, 485-520, 2024
2024 Dynamics and nano-rheology of interfacial water: general discussion XR Advincula, KE Blow, M Bonn, AT Bui, Y Cheng, SJ Cox, F Della Pia, ...
Faraday Discussions 249, 243-266, 2024
2024 Ice interfaces: general discussion XR Advincula, EHG Backus, T Bartels-Rausch, S Benaglia, GB Ari, ...
Faraday Discussions 249, 133-161, 2024
2024 