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- Denise M Koch, Qadir K Timerghazin, Gilles H Peslherbe, Branka M Ladanyi, James T Hynes
- The journal of physical chemistry. A
- 2006

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… (More)

- Denise M Koch, Gilles H Peslherbe
- The journal of physical chemistry. B
- 2008

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… (More)

- Denise M. Koch, Ann M. English, Gilles H. Peslherbe
- 2008 22nd International Symposium on High…
- 2008

Reliable computational studies of large biological systems have only recently become possible due to the availability of high-performance computing resources. In this contribution, we present large-scale quantum mechanics / molecular mechanics (QM/MM) studies of hemoglobin (Hb) and its derivatives. In recent years, Hb has been reported to play an important… (More)

- Qadir K Timerghazin, Denise M Koch, Gilles H Peslherbe
- The Journal of chemical physics
- 2006

High-level ab initio calculations employing the multireference configuration interaction and coupled clusters methods with a correlation-consistent sequence of basis sets have been used to obtain accurate potential energy curves for the complex of the sodium cation with the iodine atom. Potential curves for the first two electronic Lambda-S states have very… (More)

- Robert C. Mawhinney, Elisa Fadda, +6 authors David Yeung
- 2003

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