12 papers
How reproducible are first-principles simulations of liquid water?
Niamh ONeill, Benjamin X. Shi, William J. Baldwin +5
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with f…
Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions
Kousuke Nakano, Benjamin X. Shi, Dario Alfè +1
Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely-employed benchmark methods for noncovalent interactions (NCIs). However, recent studies have rep…
Practical and accurate density functionals for transition-metal heterogeneous catalysis
Benjamin X. Shi, Timothy C. Berkelbach
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorpti…
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
Niamh O'Neill, Benjamin X. Shi, William C. Witt +6
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behavi…
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
Benjamin X. Shi, Kristina M. Herman, Flaviano Della Pia +5
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional material…
MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry
Ilyes Batatia, William J. Baldwin, Domantas Kuryla +10
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on loc…