Thesis Collection
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Browsing by Author "Dalbouha, Samira"
Now showing items 1-3 of 3
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Large Amplitude Motions of Pyruvic Acid (CH3-CO-COOH)
(MDPI, 2021)Torsional and rotational spectroscopic properties of pyruvic acid are determined using highly correlated ab initio methods and combining two different theoretical approaches: Second order perturbation theory and a variational ... -
Theoretical spectroscopic study of acetyl (CH3CO), vinoxy (CH2CHO), and 1-methylvinoxy (CH3COCH2) radicals. Barrierless formation processes of acetone in the gas phase
El Hadki, Hamza; Gámez, Victoria Guadalupe; Dalbouha, Samira; Marakchi, Khadija; Kabbaj, Oum Keltoum; Komiha, Najia; Carvajal Zaera, Miguel
; María Luisa, Senent (F1000Research, 2022)
Background: Acetone is present in the earth´s atmosphere and extra-terrestrially. The knowledge of its chemical history in these environments represents a challenge with important implications for global tropospheric ... -
Theoretical Spectroscopic Study of Two Ketones of Atmospheric Interest: Methyl Glyoxal (CH3COCHO) and Methyl Vinyl Ketone (CH3COCH═CH2)
Toumi, Insaf; Dalbouha, Samira; Al-Mogren, Muneerah Mogren; Yazidi, Ounaies; Jaïdane, Nejm-Eddine; Carvajal Zaera, Miguel; Senent, María Luisa (American Chemical Society, 2022)
Two ketones of atmospheric interest, methyl glyoxal and methyl vinyl ketone, are studied using explicitly correlated coupled cluster theory and core-valence correlationconsistent basis sets. The work focuses on the ...
