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The School of CCEB integrated the Division on Chemistry and Biological Chemistry from the School of Physical & Mathematical Sciences (SPMS) with the School of Chemical and Biomedical Engineering (SCBE).

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41 to 50 of 7,463 Results
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.
1i
Jun 16, 2026 - Oleraciamide
Unknown - 256.0 KB - MD5: bc71dee1e47bba3c3185bdd0eeadf602
1i
Jun 16, 2026 - Oleraciamide
Unknown - 256.0 KB - MD5: 4ae5675de3855eb560cd8791c648c4ba
1i
Jun 16, 2026 - Oleraciamide
Unknown - 256.0 KB - MD5: 9fbd24cee8f37d4c3559e4d267be2209
1i
Jun 16, 2026 - Oleraciamide
Unknown - 256.0 KB - MD5: 3da7fbaf8621a2fac662355da7364d0d
1i
Jun 16, 2026 - Oleraciamide
Unknown - 256.0 KB - MD5: e33f09888309d6dd675aa773a94da7d4
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