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Journal of Chemical Theory and Computation
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April 30, 2025
Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions
Kousuke Nakano, Benjamin X Shi, Dario Alfè, et al.
Journal of Chemical Theory and Computation
|
June 10, 2024
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
Benjamin X Shi, David J Wales, Angelos Michaelides, et al.
The Journal of Physical Chemistry Letters
|
May 31, 2024
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
Niamh O'Neill, Benjamin X Shi, Kara Fong, et al.
The Journal of Chemical Physics
|
April 2, 2022
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin X Shi, Venkat Kapil, Andrea Zen, et al.
Chemical Science
|
May 26, 2025
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals
Flaviano Della Pia, Benjamin X Shi, Venkat Kapil, et al.
Journal of the American Chemical Society
|
November 10, 2023
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments
Benjamin X Shi, Andrea Zen, Venkat Kapil, et al.
Chemical Science
|
April 27, 2026
Nuclear quantum effects amplify autoionization-driven superionic behaviour in nanoconfined monolayer water
Pavan Ravindra, Xavier R Advincula, Benjamin X Shi, et al.
Nature Chemistry
|
August 13, 2025
An accurate and efficient framework for modelling the surface chemistry of ionic materials
Benjamin X Shi, Andrew S Rosen, Tobias Schäfer, et al.
The Journal of Chemical Physics
|
April 9, 2025
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset
Benjamin X Shi, Flaviano Della Pia, Yasmine S Al-Hamdani, et al.
Journal of Chemical Theory and Computation
|
November 7, 2025
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Niamh O'Neill, Benjamin X Shi, William J Baldwin, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 16) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
April 30, 2025
Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions
Kousuke Nakano, Benjamin X Shi, Dario Alfè, et al.
Journal of Chemical Theory and Computation
|
June 10, 2024
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
Benjamin X Shi, David J Wales, Angelos Michaelides, et al.
The Journal of Physical Chemistry Letters
|
May 31, 2024
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
Niamh O'Neill, Benjamin X Shi, Kara Fong, et al.
The Journal of Chemical Physics
|
April 2, 2022
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin X Shi, Venkat Kapil, Andrea Zen, et al.
Chemical Science
|
May 26, 2025
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals
Flaviano Della Pia, Benjamin X Shi, Venkat Kapil, et al.
Journal of the American Chemical Society
|
November 10, 2023
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments
Benjamin X Shi, Andrea Zen, Venkat Kapil, et al.
Chemical Science
|
April 27, 2026
Nuclear quantum effects amplify autoionization-driven superionic behaviour in nanoconfined monolayer water
Pavan Ravindra, Xavier R Advincula, Benjamin X Shi, et al.
Nature Chemistry
|
August 13, 2025
An accurate and efficient framework for modelling the surface chemistry of ionic materials
Benjamin X Shi, Andrew S Rosen, Tobias Schäfer, et al.
The Journal of Chemical Physics
|
April 9, 2025
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset
Benjamin X Shi, Flaviano Della Pia, Yasmine S Al-Hamdani, et al.
Journal of Chemical Theory and Computation
|
November 7, 2025
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Niamh O'Neill, Benjamin X Shi, William J Baldwin, et al.
Page
of 2