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PubMed Publications| Keyword search (4,163 papers available) |  |
"Lei Zhang" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Ultraviolet absorption spectra of substituted phenols: a computational study | Lei Zhang | 16313201 CHEMBIOCHEM |
| Title: | Ultraviolet absorption spectra of substituted phenols: a computational study | ||||
| Authors: | Lei Zhang | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/16313201/ | ||||
| DOI: | 10.1562/2005-07-08-RA-605 | ||||
| Publication: | Photochemistry and photobiology | ||||
| Keywords: | |||||
| PMID: | 16313201 | Category: | Date Added: | 2005-11-30 | |
| Dept Affiliation: |
CHEMBIOCHEM
1 Centre for Research in Molecular Modeling and Department of Chemistry and Biochemistry, Concordia University, Montréal, Canada H4B 1R6. |
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Description: |
Vertical excitation energies for electronic transitions from the ground state to the first two excited states of phenol, mono- and disubstituted methoxyphenols and methyl-substituted phenols have been characterized with the Time-Dependent Density Functional Theory (TD-DFT), the Complete Active Space Self-Consistent Field method (CASSCF) and the Coupled Cluster with Single and Double Excitations Equation-of-Motion approach (CCSD-EOM) to simulate and interpret experimental ultraviolet absorption... |
