Data and Source Code for: "A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model"

Maekawa, Shintaro; Yamamoto, Kentaro

doi:10.5281/zenodo.21393128

Published October 17, 2026 | Version 1.0.0

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Data and Source Code for: "A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model"

1. Quantinuum, K.K.

This repository contains the data, scripts, and source code supporting the associated article:

"A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model"

The repository provides the materials used to reproduce the calculations, quantum-circuit results, and figures.

License:

Use of these materials without prior written permission is permitted for independent, non-commercial research, including reproduction and verification of the results reported in the associated article.

Commercial use, redistribution, and use in connection with patent or other proprietary rights require prior written permission from Quantinuum. No patent license is granted.

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Data_and_Source_Code.zip

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Data_and_Source_Code.zip md5:9232d7eee213dedda4901f7d861f0410	38.2 MB	Preview Download

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Is supplement to: Preprint: arXiv:2607.05786 (arXiv)

Created: 2026-10-17

Programming language: Python

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Zenodo

Published in

Journal of Chemical Theory and Computation, ISSN: 1549-9626, 2026.

License: Quantinuum Research Reproducibility License

Quantinuum Research Reproducibility License Copyright 2026 Quantinuum. All rights reserved. Permission is granted to download and use the materials contained in this repository solely for non-commercial scientific research and for reproducing and independently verifying the results reported in the associated article. Users may execute the source code, process the included data, and generate outputs as reasonably necessary for those purposes. The materials, whether modified or unmodified, may not be copied for redistribution, published, sublicensed, sold, transferred, or otherwise made available to any third party without prior written permission from Quantinuum. This restriction does not prevent the publication of independently generated scientific results, provided that the associated article and this repository are appropriately cited and that the materials themselves are not redistributed. No patent license, whether express, implied, by estoppel, or otherwise, is granted under this license. The materials and their contents may not be used as the basis for filing, prosecuting, maintaining, or asserting any patent or other proprietary right without prior written permission from Quantinuum. The materials are provided "as is", without warranty of any kind, express or implied, including but not limited to warranties of merchantability, fitness for a particular purpose, and non-infringement. In no event shall Quantinuum be liable for any claim, damages, or other liability arising from or related to the materials or their use. Any use of the materials outside the scope described above requires prior written permission from Quantinuum.

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Created: October 17, 2026
Modified: October 17, 2026

Data_and_Source_Code.zip

Files (38.2 MB)

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Data and Source Code for: "A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model"

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Data_and_Source_Code.zip

Files (38.2 MB)

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