Article-Journal

An Accurate and Efficient Framework for Modelling the Surface Chemistry of Ionic Materials

Accurate and Efficient Machine Learning Interatomic Potentials for Finite Temperature Modelling of Molecular Crystals

Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions

Systematic Discrepancies between Reference Methods for Noncovalent Interactions within the S66 Dataset

Cooperative COtextsubscript2 Capture via Oxalate Formation on Metal-Decorated Graphene

Data-Efficient Fine-Tuning of Foundational Models for First-Principles Quality Sublimation Enthalpies

To Pair or Not to Pair? Machine-learned Explicitly-Correlated Electronic Structure for NaCl in Water

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

Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments

Accurate and Efficient Structure Factors in Ultrasoft Pseudopotential and Projector Augmented Wave DFT