Santi Giorgianni

TL;DR: In this article, the adsorption of carbon monoxide on the rutile and anatase surfaces has been investigated by a periodic approach using hybrid-exchange density functional theory; the quantum-mechanical study on the carbon dioxide adaption on the anatase surface has been carried out for the first time.

TL;DR: In this paper, the i.r. spectra of acetophenone and their deuterated analogues in the liquid-phase were recorded and analyzed in the range 4000-130 cm −1.

TL;DR: The vibrational analysis of the gas-phase infrared spectra of chlorofluoromethane provided the basic data to model the atmospheric behavior of this greenhouse gas and was used to validate the spectroscopic predictions yielded by the HDCPT2 approach.

TL;DR: In this paper, the infrared spectrum of CF 2 Cl 2 has been measured under medium resolution in the range 1600-400 cm −1, and more than 100 bands including fundamental, overtone, combination, and hot bands of the three isotopic species CF 2 35 Cl 2, CF 2 37 Cl 2, and CF 2 36 Cl 2 have been identified.

TL;DR: In this paper, the adsorbate-substrate interaction between carbon monoxide and clean and hydroxylated surfaces of anatase (001) was simulated by periodic DFT calculations.