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Benjamin X. Shi
Benjamin X. Shi
University of Cambridge
Подтвержден адрес электронной почты в домене cam.ac.uk - Главная страница
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Процитировано
Процитировано
Год
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
1612024
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
272023
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
222022
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
132024
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
82023
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
62025
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
62023
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
32024
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
12024
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
12024
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
Cooperative capture via oxalate formation on metal-decorated graphene
IC Popoola, BX Shi, F Berger, A Michaelides, A Zen, D Alfè, ...
Physical Review Materials 9 (1), 015401, 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
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