Articles by Benjamin X. Shi | Synthical

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Articles by Benjamin X. Shi | Synthical

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7

Is fixed-node diffusion quantum Monte Carlo reproducible?

16 April 2025 by Flaviano Della Pia and others

Computational Physics, Materials Science

An accurate and efficient framework for modelling the surface chemistry of ionic materials

11 April 2025 by Benjamin Shi and others

Chemical Physics, Materials Science

Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset

11 April 2025 by Benjamin Shi and others

Chemical Physics, Quantum Physics

Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals

4 March 2025 by Flaviano Della Pia and others

Computational Physics, Materials Science

Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions

30 November 2024 by Kousuke Nakano and others

Chemical Physics, Computational Physics

Nuclear quantum effects induce superionic proton transport in nanoconfined water

4 October 2024 by Pavan Ravindra and others

Materials Science

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies

30 May 2024 by Harveen Kaur and others at

Mullard Space Science Laboratory

Materials Science, Chemical Physics

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters

21 May 2024 by Benjamin Shi and others

Materials Science, Chemical Physics

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water

10 April 2024 by Niamh O'Neill and others

Chemical Physics

A foundation model for atomistic materials chemistry

1 March 2024 by Ilyes Batatia and others at

University of Cambridge

Chemical Physics, Materials Science

Direct Imaging of Charge Redistribution due to Bonding at Atomic Resolution via Electron Ptychography

15 October 2023 by Gerardo Martinez and others

Materials Science

A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO

6 September 2023 by Benjamin Shi and others at

University of Cambridge

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT

25 September 2022 by Benjamin Shi and others

Materials Science

Topics

Materials Science Chemical Physics Theoretical and Computational Chemistry Computational Chemistry and Modeling Theory