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 cha...
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Format: | Software |
Language: | unknown |
Published: |
2023
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Online Access: | https://zenodo.org/record/8410027 https://doi.org/10.5281/zenodo.8410027 |
Summary: | 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 |
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