
Publications
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals
Chemical Science
(2025)
16
11419
(doi: 10.1039/d5sc01325a)
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset
The Journal of Chemical Physics
(2025)
162
144107
(doi: 10.1063/5.0254021)
Towards routine modelling of condensed phases with the accuracy of quantum Diffusion Monte Carlo
(2025)
(doi: 10.17863/CAM.120137)
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Faraday Discuss
(2025)
256
120
(doi: 10.1039/d4fd00107a)
On the increase of the melting temperature of water confined in one-dimensional nano-cavities
Journal of Chemical Physics
(2024)
161
224706
(doi: 10.1063/5.0239452)
How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?
Physical Review Letters
(2024)
133
046401
DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory
The Journal of Chemical Physics
(2022)
157
134701
(doi: 10.1063/5.0102645)
B1-B2 phase transition of ferropericlase at planetary interior conditions
Physical Review B
(2022)
105
134109
(doi: 10.1103/physrevb.105.134109)