Machine learning and LLM models for materials prediction
High-Throughput Computational Search for Half-Metallic Oxides
PAOFLOW: A utility to construct and operate on ab initio Hamiltonians
AFLOWπ: A minimalist approach to high-throughput ab initio calculations
Computational modelling of amorphous biochar
Molecular Dynamics investigation of Fe-C nanowires
From Electrons to Atoms: Designing an Interatomic Potential for Fe–C Alloys
Computational modelling of biochar
Impurity Induced magnetism in graphene
First principles study of magnetic properties of Zn-Sn substituted M-type Sr-hexaferrite
Site occupancy and magnetic properties of Al-substituted M-type strontium hexaferrite