Elastic scattering of tritons on<sup>27</sup>Al between 2 and 3.3 MeV

Antony, M. S.; Britz, J.; Bueb, J. B.; Dı́az, J.; Ndongué, V. B. Ndocko

doi:10.1088/0305-4616/13/5/015

Cited by 4 publications

(1 citation statement)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[42,43,[46][47][48][49][50][51] Moreover, the IR activities in the frequency range 950-1100 cm 21 can be assigned to CAO stretching modes of cyclohexanedodecol, while the peak at $1350 cm 21 seems to be due to its CAOAH bending mode. [57] By comparison of Figures 4a with [4] b, we attribute the IR-active peak at $3000 cm 21 of the CW system to CAH stretching modes of the cyclohexane molecule. The remaining frequencies above 3000 cm 21 are the OAH stretch-ing modes.…”

Section: Resultsmentioning

confidence: 99%

Efficient “On‐the‐Fly” calculation of Raman Spectra fromAb‐Initiomolecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

Partovi–Azar¹,

Kühne

2015

J Comput Chem

View full text Add to dashboard Cite

We present a novel computational method to accurately calculate Raman spectra from first principles. Together with an extension of the second-generation Car-Parrinello method of Kühne et al. (Phys. Rev. Lett. 2007, 98, 066401) to propagate maximally localized Wannier functions together with the nuclei, a speed-up of one order of magnitude can be observed. This scheme thus allows to routinely calculate finite-temperature Raman spectra "on-the-fly" by means of ab-initio molecular dynamics simulations. To demonstrate the predictive power of this approach we investigate the effect of hydrophobic and hydrophilic solutes in water solution on the infrared and Raman spectra.

show abstract