ab-initio

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A bash script for an automated Rosetta Abinitio folding simulation on an HPC

hpc proteins job-scheduler plotting score ab-initio rosetta pbs protein-folding rosetta-abinitio sari

Ab initio calculation of the spin Hall conductivity in topological insulators using Quantum ESPRESSO and Wannier90 codes.

Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO

Shell scripts for automating VASP and SPR-KKR calculations, generating input files and extracting exchange-correlation energies.

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