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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Bibliographic Details
Main Author: Pamela H.W. Svensson
Format: Software
Language:unknown
Published: 2023
Subjects:
ORCA
Siesta
C K-edge
N K-edge
Geometry Optimization
Heavy Element Incorporation
Nitroimidazole
Radiosensitizers
Molecular-Level
Fragmentation
Dynamics
Orca
Online Access:https://zenodo.org/record/8410027
https://doi.org/10.5281/zenodo.8410027
Description
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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