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...

Full description

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
id ftzenodo:oai:zenodo.org:8410027
record_format openpolar
spelling ftzenodo:oai:zenodo.org:8410027 2023-11-05T03:44:31+01:00 ORCA and Siesta Source Files for calculation of Molecular Dynamics, Geometry Optimization, C K-edge and N K-edge Pamela H.W. Svensson 2023-10-05 https://zenodo.org/record/8410027 https://doi.org/10.5281/zenodo.8410027 unknown doi:10.5281/zenodo.8410026 https://zenodo.org/record/8410027 https://doi.org/10.5281/zenodo.8410027 oai:zenodo.org:8410027 info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode ORCA Siesta C K-edge N K-edge Geometry Optimization Heavy Element Incorporation Nitroimidazole Radiosensitizers Molecular-Level Fragmentation Dynamics info:eu-repo/semantics/other software 2023 ftzenodo https://doi.org/10.5281/zenodo.841002710.5281/zenodo.8410026 2023-10-10T22:57:54Z 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 Software Orca Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
topic ORCA
Siesta
C K-edge
N K-edge
Geometry Optimization
Heavy Element Incorporation
Nitroimidazole
Radiosensitizers
Molecular-Level
Fragmentation
Dynamics
spellingShingle ORCA
Siesta
C K-edge
N K-edge
Geometry Optimization
Heavy Element Incorporation
Nitroimidazole
Radiosensitizers
Molecular-Level
Fragmentation
Dynamics
Pamela H.W. Svensson
ORCA and Siesta Source Files for calculation of Molecular Dynamics, Geometry Optimization, C K-edge and N K-edge
topic_facet ORCA
Siesta
C K-edge
N K-edge
Geometry Optimization
Heavy Element Incorporation
Nitroimidazole
Radiosensitizers
Molecular-Level
Fragmentation
Dynamics
description 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
format Software
author Pamela H.W. Svensson
author_facet Pamela H.W. Svensson
author_sort Pamela H.W. Svensson
title ORCA and Siesta Source Files for calculation of Molecular Dynamics, Geometry Optimization, C K-edge and N K-edge
title_short ORCA and Siesta Source Files for calculation of Molecular Dynamics, Geometry Optimization, C K-edge and N K-edge
title_full ORCA and Siesta Source Files for calculation of Molecular Dynamics, Geometry Optimization, C K-edge and N K-edge
title_fullStr ORCA and Siesta Source Files for calculation of Molecular Dynamics, Geometry Optimization, C K-edge and N K-edge
title_full_unstemmed ORCA and Siesta Source Files for calculation of Molecular Dynamics, Geometry Optimization, C K-edge and N K-edge
title_sort orca and siesta source files for calculation of molecular dynamics, geometry optimization, c k-edge and n k-edge
publishDate 2023
url https://zenodo.org/record/8410027
https://doi.org/10.5281/zenodo.8410027
genre Orca
genre_facet Orca
op_relation doi:10.5281/zenodo.8410026
https://zenodo.org/record/8410027
https://doi.org/10.5281/zenodo.8410027
oai:zenodo.org:8410027
op_rights info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/4.0/legalcode
op_doi https://doi.org/10.5281/zenodo.841002710.5281/zenodo.8410026
_version_ 1781704551027441664

Similar Items