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Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.
Carnimeo I, Puzzarini C, Tasinato N, Stoppa P, Charmet AP, Biczysko M, Cappelli C, Barone V. Carnimeo I, et al. Among authors: barone v. J Chem Phys. 2013 Aug 21;139(7):074310. doi: 10.1063/1.4817401. J Chem Phys. 2013. PMID: 23968095 Free PMC article.
The recent implementation of the computation of infrared (IR) intensities beyond the double-harmonic approximation [J. Bloino and V. Barone, J. Chem. Phys. 136, 124108 (2012)] paved the route to routine calculations of infrared spectra for a wide set of molecular sy …
The recent implementation of the computation of infrared (IR) intensities beyond the double-harmonic approximation [J. Bloino and V. …
651 results