| 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 | 642 | 2023 |
| Learning intermolecular forces at liquid–vapor interfaces SP Niblett, M Galib, DT Limmer The Journal of Chemical Physics 155 (16), 164101, 2021 | 78 | 2021 |
| Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl SP Niblett, VK de Souza, JD Stevenson, DJ Wales The Journal of chemical physics 145 (2), 024505, 2016 | 41 | 2016 |
| Optimal Alignment of Structures for Finite and Periodic Systems M Griffiths, SP Niblett, DJ Wales Journal of chemical theory and computation 13 (10), 4914-4931, 2017 | 37 | 2017 |
| Understanding Sorption of Aqueous Electrolytes in Porous Carbon by NMR Spectroscopy D Lyu, K Märker, Y Zhou, EW Zhao, AB Gunnarsdóttir, SP Niblett, ... Journal of the American Chemical Society 146 (14), 9897-9910, 2024 | 36 | 2024 |
| Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems VK De Souza, JD Stevenson, SP Niblett, JD Farrell, DJ Wales The Journal of Chemical Physics 146 (12), 2017 | 36 | 2017 |
| Scientific Machine Learning of 2D Perovskite Nanosheet Formation JC Dahl, S Niblett, Y Cho, X Wang, Y Zhang, EM Chan, AP Alivisatos Journal of the American Chemical Society 145 (42), 23076-23087, 2023 | 30 | 2023 |
| Pathways for diffusion in the potential energy landscape of the network glass former SiO2 SP Niblett, M Biedermann, DJ Wales, VK De Souza The Journal of Chemical Physics 147 (15), 2017 | 30 | 2017 |
| Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization A Banerjee, D Jasrasaria, SP Niblett, DJ Wales The Journal of Physical Chemistry A 125 (17), 3776-3784, 2021 | 28 | 2021 |
| Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials J Hernández-Rojas, F Calvo, S Niblett, DJ Wales Physical Chemistry Chemical Physics 19 (3), 1884-1895, 2017 | 22 | 2017 |
| Effects of random pinning on the potential energy landscape of a supercooled liquid SP Niblett, VK De Souza, RL Jack, DJ Wales The Journal of chemical physics 149 (11), 2018 | 18 | 2018 |
| Ion Dissociation Dynamics in an Aqueous Premelting Layer SP Niblett, DT Limmer The Journal of Physical Chemistry B 125 (8), 2174-2181, 2021 | 16 | 2021 |
| Transferability of Data Sets between Machine-Learned Interatomic Potential Algorithms SP Niblett, P Kourtis, IB Magdău, CP Grey, G Csányi Journal of Chemical Theory and Computation, 2025 | 13 | 2025 |
| Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes G Pireddu, CJ Fairchild, SP Niblett, SJ Cox, B Rotenberg Proceedings of the National Academy of Sciences 121 (18), e2318157121, 2024 | 8 | 2024 |
| The Effect of Ionic Association on the Electrochemistry of Redox Mediators for Li-O2 Batteries: Developing a Theoretical Framework C Grey, G Horwitz, V Kunz, S Niblett Royal Society of Chemistry, 2024 | 1* | 2024 |
| Effect of Ionic Association in the Catalytic Mechanism of Redox Mediators for Li-air Batteries: a Theoretical Framework G Horwitz, V Kunz, S Niblett, C Grey | | 2023 |
| Ion Pair Dissociation Dynamics in an Aqueous Premelting Layer SP Niblett, DT Limmer arXiv preprint arXiv:2012.09881, 2020 | | 2020 |
| Higher Order Structure in the Energy Landscapes of Model Glass Formers SP Niblett University of Cambridge, 2018 | | 2018 |
| Research Data supporting" Pathways for diffusion in the potential energy landscape of the network glass former SiO2", J. Chem. Phys. 147 (2017) S Niblett, M Biedermann, D Wales, V de Souza | | 2017 |
| Research data supporting [Defining and Quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems]. VK De Souza, DJ Wales, JD Stevenson, SP Niblett, JD Farrell, ... | | 2017 |
