Publications

Niamh O'Neill, Benjamin X. Shi, William Baldwin, William C. Witt, Gábor Csányi, Julian D. Gale, Angelos Michaelides, Christoph Schran (2025). Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water. arXiv.
arXiv
Benjamin X. Shi, Andrew S. Rosen, Tobias Schäfer, Andreas Grüneis, Venkat Kapil, Andrea Zen, Angelos Michaelides (2025). An Accurate and Efficient Framework for Modelling the Surface Chemistry of Ionic Materials. Nat. Chem..
Flaviano Della Pia, Benjamin X. Shi, Venkat Kapil, Andrea Zen, Dario Alfè, Angelos Michaelides (2025). Accurate and Efficient Machine Learning Interatomic Potentials for Finite Temperature Modelling of Molecular Crystals. Chem. Sci..
Kousuke Nakano, Benjamin X. Shi, Dario Alfè, Andrea Zen (2025). Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions. J. Chem. Theory Comput..
Benjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani, Angelos Michaelides, Dario Alfè, Andrea Zen (2025). Systematic Discrepancies between Reference Methods for Noncovalent Interactions within the S66 Dataset. The Journal of Chemical Physics.
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani, Dario Alfè, Tyler A. Anderson, Matteo Barborini, Anouar Benali, Michele Casula, Neil D. Drummond, Matúš Dubecký, Claudia Filippi, Paul R. C. Kent, Jaron T. Krogel, Pablo López Ríos, Arne Lüchow, Ye Luo, Angelos Michaelides, Lubos Mitas, Kosuke Nakano, Richard J. Needs, Manolo C. Per, Anthony Scemama, Jil Schultze, Ravindra Shinde, Emiel Slootman, Sandro Sorella, Alexandre Tkatchenko, Mike Towler, Cyrus J. Umrigar, Lucas K. Wagner, William A. Wheeler, Haihan Zhou, Andrea Zen (2025). Is Fixed-Node Diffusion Quantum Monte Carlo Reproducible?. arXiv.
arXiv
Benjamin X. Shi, Andrew S. Rosen, Tobias Schäfer, Andreas Grüneis, Venkat Kapil, Andrea Zen, Angelos Michaelides (2025). An Accurate and Efficient Framework for Modelling the Surface Chemistry of Ionic Materials. arXiv.
arXiv
Inioluwa C. Popoola, Benjamin X. Shi, Fabian Berger, Angelos Michaelides, Andrea Zen, Dario Alfè, Yasmine S. Al-Hamdani (2025). Cooperative COtextsubscript2 Capture via Oxalate Formation on Metal-Decorated Graphene. Phys. Rev. Mater..
Pavan Ravindra, Xavier R. Advincula, Benjamin X. Shi, Samuel W. Coles, Angelos Michaelides, Venkat Kapil (2024). Nuclear Quantum Effects Induce Superionic Proton Transport in Nanoconfined Water. arXiv.
arXiv
Harveen Kaur, Flaviano Della Pia, Ilyes Batatia, Xavier R. Advincula, Benjamin X.~Shi, Jinggang Lan, Gábor Csányi, Angelos Michaelides, Venkat Kapil (2024). Data-Efficient Fine-Tuning of Foundational Models for First-Principles Quality Sublimation Enthalpies. Faraday Discussions.