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PubMed Publications| Keyword search (4,163 papers available) |  |
"Denise M Koch" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Nonadiabatic trajectory studies of NaI(H2O)n photodissociation dynamics | Denise M Koch | 16435804 CERMM |
| 2 | Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study | Denise M Koch | 18183959 CHEMBIOCHEM |
| Title: | Nonadiabatic trajectory studies of NaI(H2O)n photodissociation dynamics | ||||
| Authors: | Denise M Koch | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/16435804/ | ||||
| DOI: | 10.1021/jp054692v | ||||
| Publication: | The journal of physical chemistry. A | ||||
| Keywords: | |||||
| PMID: | 16435804 | Category: | Date Added: | 2006-01-27 | |
| Dept Affiliation: |
CERMM
1 Centre for Research in Molecular Modeling, Department of Chemistry & Biochemistry, Concordia University, Montréal, Québec, Canada H4B 1R6. |
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Description: |
We have investigated the photodissociation dynamics of NaI(H(2)O)(n) [n = 1-4] clusters using the molecular dynamics with quantum transitions method and a quantum mechanics/molecular mechanics description of NaI(H(2)O)(n), which involves a semiempirical valence-bond approach to describe the NaI electronic structure and classical solvent-solvent and solute-solvent interaction potentials. Our simulation results show that the NaI(H(2)O)(n) excited-state population decay upon reaching the NaI... |
