5 papers
Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
Benjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani +3
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many m…
Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals
Flaviano Della Pia, Benjamin X. Shi, Venkat Kapil +3
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for t…
On the increase of the melting temperature of water confined in one-dimensional nano-cavities
Flaviano Della Pia, Andrea Zen, Venkat Kapil +3
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, ev…
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Harveen Kaur, Flaviano Della Pia, Ilyes Batatia +6
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principl…
Control of proton transport and hydrogenation in double-gated graphene
J. Tong, Y. Fu, D. Domaretskiy +12
The basal plane of graphene can function as a selective barrier that is permeable to protons but impermeable to all ions and gases, stimulating its use in applications such as memb…