This dataverse is a collection of the School of Chemistry, Chemical Engineering and Biotechnology’s research data.
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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PET_calculations.zip
May 26, 2026 - Replication Data for: A general strategy towards multicolor fluorogenic peptides for wash-free bioassays
ZIP Archive - 1.7 GB - MD5: 541c237565ec1a37d5552216afb3811f
The `PET_calculations` folder contains Gaussian output files used to evaluate photoinduced electron transfer (PET) behavior in dye-Trp systems. The calculations are organized by solvent/environment, compound, and electronic state, including ground-state, locally excited-state, an...
TICT_calculations.zip
May 26, 2026 - Replication Data for: A general strategy towards multicolor fluorogenic peptides for wash-free bioassays
ZIP Archive - 634.2 MB - MD5: ffb2fe4dd8600316c8f297f15d1a11ad
The `TICT_calculations` folder contains Gaussian calculation files used to examine twisted intramolecular charge-transfer (TICT) behavior for compounds 10 and 14. The deposited data include ground-state and excited-state optimized structures, TICT/dihedral rotation scans, refined...
Anti_SO1.molden
Apr 7, 2026 - Replication Data for: Conformer-Resolved Ultrafast Chemical Dynamics Observed at Ambient Temperature
Unknown - 29.6 KB - MD5: 13ca6b9ea69eced78312be18d0214965
Anti_SO3.molden
Apr 7, 2026 - Replication Data for: Conformer-Resolved Ultrafast Chemical Dynamics Observed at Ambient Temperature
Unknown - 29.6 KB - MD5: b94731b0d3656235fe6064436a319ad3
Fig 1.opju
Apr 7, 2026 - Replication Data for: Conformer-Resolved Ultrafast Chemical Dynamics Observed at Ambient Temperature
Unknown - 486.3 KB - MD5: a68ec07a0806c4e288338ae1ec306c79
Fig 1 - TPES - C3H7I+.txt
Apr 7, 2026 - Replication Data for: Conformer-Resolved Ultrafast Chemical Dynamics Observed at Ambient Temperature
Plain Text - 518.4 KB - MD5: 095ca0dc2d33325dba701d8092081478
Fig 1 - TPES - C3H7+.txt
Apr 7, 2026 - Replication Data for: Conformer-Resolved Ultrafast Chemical Dynamics Observed at Ambient Temperature
Plain Text - 868.3 KB - MD5: 6e77eabdcb4700c836205a9509679589
Fig 2a.opj
Apr 7, 2026 - Replication Data for: Conformer-Resolved Ultrafast Chemical Dynamics Observed at Ambient Temperature
Unknown - 6.9 MB - MD5: 90209240f842c4e8f9bf78d6df65b5e4
Fig 2b.opj
Apr 7, 2026 - Replication Data for: Conformer-Resolved Ultrafast Chemical Dynamics Observed at Ambient Temperature
Unknown - 5.4 MB - MD5: 7731d9c1077d89310418037d6df96f19
Fig 3.opj
Apr 7, 2026 - Replication Data for: Conformer-Resolved Ultrafast Chemical Dynamics Observed at Ambient Temperature
Unknown - 2.3 MB - MD5: f462a5d5d42e512210e4d4c40d485491
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