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DR-NTU (Data) is for research data deposit. For research paper deposits, please use DR-NTU.

Mission: DR-NTU (Data) curates, stores, preserves, makes available and enables the download of digital data generated by the NTU research community. The repository develops and provides guidance for managing, sharing, and reusing research data to promote responsible data sharing in support of open science and research integrity.

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What can be deposited? Final, non-sensitive research data from projects carried out at NTU. The uploaded content must not infringe upon the copyrights or other intellectual property rights, and must be void of all identifiable information.

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1 to 10 of 74,495 Results
Case_Study_0_BN-1_Manuscript.zip
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 3.4 GB - MD5: 5efe0e8485b56b5f33f2eb5db17830c8
Main manuscript dataset containing naphthalimide conformers, Gaussian calculations, conformational searches, scheduler files, and analysis workbooks.
Case_Study_A_BN1-SI.zip
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 48.7 MB - MD5: 2c273b3b289794db250d92e08b417d5e
Case Study A dataset containing locally excited (LE) and charge/electron-transfer (CT/ET) calculations performed using M06-2X. Comparison with the ωB97X-D results reported in the main text enables assessment of functional dependence. Despite small numerical differences, the relat...
Case_Study_B_BODIPY_Benchmarking.zip
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 734.4 MB - MD5: 3af8811e82af72ec743e3c5e02c56dda
BODIPY–aniline benchmarking calculations comparing density functionals, basis sets, and mixed-functional workflows.
Case_Study_C_Rhodamine.zip
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 50.4 MB - MD5: 5f99e912d77611b6b3e23b18c120b776
Si-rhodamine calculations covering locally excited and charge-transfer states, with outputs and formatted checkpoint files.
Explicit_Solvation.zip
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 62.5 MB - MD5: 8317f42dbf78189c5922543538ab98d2
BODIPY calculations examining the effects of zero, one, or two explicit water molecules alongside implicit ethanol solvation.
README (Datasets and Scripts).md
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
Markdown Text - 11.4 KB - MD5: 1312c7f457b6d56378337cc3c619a848
This README describes a 12.4 GB computational dataset supporting photoinduced electron-transfer analysis across BN-1, BODIPY, and Si-rhodamine case studies. It outlines the calculation files, computational methods, folder and filename conventions, benchmarking and solvation datas...
Scripts_and_GaussianStepMaker.zip
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 38.5 MB - MD5: 288b763726c10df2ee96964e8b96d457
Python analysis utilities and the Gaussian calculation-step generator software package.
Video_Recordings_AllVideos.zip
Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 847.4 MB - MD5: 8fd460a25ce2f1609e70b9e23582d8eb
This ZIP archive contains all video tutorials accompanying the protocol and enables users to download the complete collection at once. Each tutorial is also available separately for users who wish to download individual videos.
NTU-PVK-photoanode-2026 - Open Data.rar
Jun 27, 2026 - Replication Data for: Automated photoelectrochemical testing platform for screen-printed, noble-metal free perovskite photoanodes
Compressed Archive - 82.2 MB - MD5: b51e5dff8ee988b7d85baefafc456468
Compact Open Data archive
Cubic-root_Floquet.tar.xz
Jun 26, 2026 - Replication Data for: Observation of 𝜋/3 and 2⁢𝜋/3 modes in an acoustic Floquet system
Compressed Archive - 22.5 MB - MD5: bd0e5a2a096ed889ffefb8540d68aedb
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