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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: | Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study | ||||
| Authors: | Denise M Koch | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/18183959/ | ||||
| DOI: | 10.1021/jp709656z | ||||
| Publication: | The journal of physical chemistry. B | ||||
| Keywords: | |||||
| PMID: | 18183959 | Category: | Date Added: | 2008-01-11 | |
| Dept Affiliation: |
CHEMBIOCHEM
1 Centre for Research in Molecular Modeling (CERMM) and Department of Chemistry and Biochemistry, Concordia University, 7141 Sherbrooke Street West, Montreal (Quebec), Canada. |
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Description: |
Sodium iodide has long been a paradigm for ionic and covalent curve crossing and ultrafast nonadiabatic dynamics, and our interest lies in the influence of solvation on this process. The NaI(H2O)n photodissociation dynamics are simulated with the molecular dynamics with quantum transitions method. A quantum mechanics/molecular mechanics (QM/MM) description is adopted for the NaI(H2O)n electronic states, in which a semiempirical valence bond approach is used to describe the NaI electronic... |
