ORCA and Siesta Source Files for calculation of Molecular Dynamics, Geometry Optimization, C K-edge and N K-edge

ORCA input files for calculations found in the paper "Heavy Element Incorporation in Nitroimidazole Radiosensitizers: Molecular-Level Insights into Fragmentation Dynamics"

CONTENTS

• Thermalization run and 20 production runs to study fragmentation of NimH and INimH molecules at different charge states for Siesta software
• Geometry Optimization files for NimH+, INimH+, EtINimH+ and BrINimH+ molecules for ORCA software
• N K-edge (NimH+, INimH+) and C-edge (NimH+, INimH+, EtINimH+ and BrINimH+) files for ORCA software