| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2024 | 151 | 2024 |
| Many-body methods for surface chemistry come of age: Achieving consensus with experiments BX Shi, A Zen, V Kapil, PR Nagy, A Grüneis, A Michaelides Journal of the American Chemical Society 145 (46), 25372-25381, 2023 | 26 | 2023 |
| General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides BX Shi, V Kapil, A Zen, J Chen, A Alavi, A Michaelides The Journal of Chemical Physics 156 (12), 2022 | 22 | 2022 |
| To pair or not to pair? Machine-learned explicitly-correlated electronic structure for NaCl in water N O’Neill, BX Shi, K Fong, A Michaelides, C Schran The Journal of Physical Chemistry Letters 15, 6081-6091, 2024 | 13 | 2024 |
| Direct imaging of charge redistribution due to bonding at atomic resolution via electron ptychography GT Martinez, BX Shi, TC Naginey, L Jones, CM O'Leary, TJ Pennycook, ... arXiv preprint arXiv:1907.12974, 2023 | 8 | 2023 |
| 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 |
| Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT BX Shi, RJ Nicholls, JR Yates Physical Review B 108 (11), 115112, 2023 | 6 | 2023 |
| Going for gold(-standard): Attaining coupled cluster accuracy in oxide-supported nanoclusters BX Shi, DJ Wales, A Michaelides, CW Myung Journal of Chemical Theory and Computation, 2024 | 3 | 2024 |
| 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 |
| Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions K Nakano, BX Shi, D Alfè, A Zen arXiv preprint arXiv:2412.00368, 2024 | 1 | 2024 |
| Is fixed-node diffusion quantum Monte Carlo reproducible? F Della Pia, BX Shi, YS Al-Hamdani, D Alfè, T Anderson, M Barborini, ... arXiv preprint arXiv:2501.12950, 2025 | | 2025 |
| An accurate and efficient framework for predictive insights into ionic surface chemistry BX Shi, AS Rosen, T Schäfer, A Grüneis, V Kapil, A Zen, A Michaelides arXiv preprint arXiv:2412.17204, 2024 | | 2024 |
| Nuclear quantum effects induce superionic proton transport in nanoconfined water P Ravindra, XR Advincula, BX Shi, SW Coles, A Michaelides, V Kapil arXiv preprint arXiv:2410.03272, 2024 | | 2024 |
| Cooperative CO capture via oxalate formation on metal-decorated graphene IC Popoola, BX Shi, F Berger, A Zen, D Alfè, A Michaelides, ... arXiv preprint arXiv:2406.03795, 2024 | | 2024 |
Angelos MichaelidesUniversity of CambridgeVerified email at cam.ac.uk