Publications

Niamh O'Neill, Benjamin X. Shi, Kara Fong, Angelos Michaelides, Christoph Schran (2024). To Pair or Not to Pair? Machine-learned Explicitly-Correlated Electronic Structure for NaCl in Water. J. Phys. Chem. Lett..
Benjamin X. Shi, David J. Wales, Angelos Michaelides, Chang Woo Myung (2024). Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters. J. Chem. Theory Comput..
Ilyes Batatia, Philipp Benner, Yuan Chiang, Alin M. Elena, Dávid P. Kovács, Janosh Riebesell, Xavier R. Advincula, Mark Asta, Matthew Avaylon, William J. Baldwin, Fabian Berger, Noam Bernstein, Arghya Bhowmik, Samuel M. Blau, Vlad Cărare, James P. Darby, Sandip De, Flaviano Della Pia, Volker L. Deringer, Rokas Elijošius, Zakariya El-Machachi, Fabio Falcioni, Edvin Fako, Andrea C. Ferrari, Annalena Genreith-Schriever, Janine George, Rhys E. A. Goodall, Clare P. Grey, Petr Grigorev, Shuang Han, Will Handley, Hendrik H. Heenen, Kersti Hermansson, Christian Holm, Jad Jaafar, Stephan Hofmann, Konstantin S. Jakob, Hyunwook Jung, Venkat Kapil, Aaron D. Kaplan, Nima Karimitari, James R. Kermode, Namu Kroupa, Jolla Kullgren, Matthew C. Kuner, Domantas Kuryla, Guoda Liepuoniute, Johannes T. Margraf, Ioan-Bogdan Magdău, Angelos Michaelides, J. Harry Moore, Aakash A. Naik, Samuel P. Niblett, Sam Walton Norwood, Niamh O'Neill, Christoph Ortner, Kristin A. Persson, Karsten Reuter, Andrew S. Rosen, Lars L. Schaaf, Christoph Schran, Benjamin X. Shi, Eric Sivonxay, Tamás K. Stenczel, Viktor Svahn, Christopher Sutton, Thomas D. Swinburne, Jules Tilly, Cas Van Der Oord, Eszter Varga-Umbrich, Tejs Vegge, Martin Vondrák, Yangshuai Wang, William C. Witt, Fabian Zills, Gábor Csányi (2024). A Foundation Model for Atomistic Materials Chemistry. arXiv.
arXiv
Benjamin X. Shi, Andrea Zen, Venkat Kapil, Péter R. Nagy, Andreas Grüneis, Angelos Michaelides (2023). Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments. J. Am. Chem. Soc..
Gerardo T. Martinez, Benjamin X. Shi, Timothy C. Naginey, Lewys Jones, Colum M. O'Leary, Timothy J. Pennycook, Rebecca J. Nicholls, Jonathan R. Yates, Peter D. Nellist (2023). Direct Imaging of Charge Redistribution Due to Bonding at Atomic Resolution via Electron Ptychography. arXiv.
arXiv
Benjamin X. Shi, Rebecca J. Nicholls, Jonathan R. Yates (2023). Accurate and Efficient Structure Factors in Ultrasoft Pseudopotential and Projector Augmented Wave DFT. Phys. Rev. B.
Benjamin X. Shi, Venkat Kapil, Andrea Zen, Ji Chen, Ali Alavi, Angelos Michaelides (2022). General Embedded Cluster Protocol for Accurate Modeling of Oxygen Vacancies in Metal-Oxides. J. Chem. Phys..