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Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation()

Computation of full infrared (IR) and Raman spectra (including absolute intensities and transition energies) for medium- and large-sized molecular systems beyond the harmonic approximation is one of the most interesting challenges of contemporary computational chemistry. Contrary to common beliefs,...

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Foilsithe in:Phys Chem Chem Phys
Main Authors: Barone, Vincenzo, Biczysko, Malgorzata, Bloino, Julien
Formáid: Artigo
Teanga:Inglês
Foilsithe: 2014
Ábhair:
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC4604664/
https://ncbi.nlm.nih.gov/pubmed/24346191
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c3cp53413h
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