Search Results - "Senent, María Luisa"

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon by Adjal, Celia, Timón, Vicente, Guechtouli, Nabila, Boussassi, Rahma, Hammoutène, Dalila, Senent, María Luisa

“…The density functional theory (DFT) is applied to theoretically study the capture and storage of three different nitro polycyclic aromatic hydrocarbons,…”
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Large Amplitude Motions of Pyruvic Acid (CH3-CO-COOH) by Senent, María Luisa, Dalbouha, Samira

“…Torsional and rotational spectroscopic properties of pyruvic acid are determined using highly correlated ab initio methods and combining two different…”
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Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3–CO–CH3) from Explicitly Correlated Ab Initio Methods by Dalbouha, Samira, Al-Mogren, Muneerah Mogren, Senent, María Luisa

“…Geometric and spectroscopic parameters are determined using explicitly correlated coupled cluster ab initio calculations (CCSD­(T)-F12) for five…”
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The Far-Infrared Spectrum of Methoxymethanol (CH3–O–CH2OH): A Theoretical Study by Missaoui, Dorsaf, Brahem, Sinda, Najar, Faouzi, Yazidi, Ounaies, Senent, María Luisa

“…Methoxymethanol (CH3OCH2OH), an oxygenated volatile organic compound of low stability detected in the interstellar medium, represents an example of nonrigid…”
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Ab Initio Study of the Large Amplitude Motions of Various Monosubstituted Isotopologues of Methylamine (CH3-NH2) by Al-Mogren, Muneerah Mogren, Senent, María Luisa

“…CCSD(T)-F12 theory is applied to determine electronic ground state spectroscopic parameters of various isotopologues of methylamine (CH 3 -NH 2 ) containing…”
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Theoretical Spectroscopic Study of Two Ketones of Atmospheric Interest: Methyl Glyoxal (CH3COCHO) and Methyl Vinyl Ketone (CH3COCHCH2) by Toumi, Insaf, Dalbouha, Samira, Al-Mogren, Muneerah Mogren, Yazidi, Ounaies, Jaïdane, Nejm-Eddine, Carvajal, Miguel, Senent, María Luisa

“…Two ketones of atmospheric interest, methyl glyoxal and methyl vinyl ketone, are studied using explicitly correlated coupled cluster theory and core–valence…”
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The Formation of C3O3H6 Structural Isomers in the Gas Phase through Barrierless Pathways: Formation and Spectroscopic Characterization of Methoxy Acetic Acid by Gámez, Victoria, Senent, María Luisa

“…Gas phase formation processes feasible at low temperatures are determined theoretically for 38 isomers obeying the C3O3H6 empirical formula, one of them, the…”
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Theoretical Spectroscopic Study of Isopropyl Alcohol (CH3-CHOH-CH3) by Salah, Mohammed, Marakchi, Khadija, Komiha, Najia, Senent, Maria Luisa

“…Accurate spectroscopic parameters of isopropyl alcohol, a volatile organic compound present on Earth and in extraterrestrial atmospheres, are provided. The…”
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The Formation of C 3 O 3 H 6 Structural Isomers in the Gas Phase through Barrierless Pathways: Formation and Spectroscopic Characterization of Methoxy Acetic Acid by Gámez, Victoria, Senent, María Luisa

“…Gas phase formation processes feasible at low temperatures are determined theoretically for 38 isomers obeying the C 3 O 3 H 6 empirical formula, one of them,…”
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Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters: Theory, Experiment, and Applications by Senent, Maria Luisa, Hochlaf, Majdi, Carvajal, Miguel

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On the variational solution of the coupled breathing rotation-vibration of a spherical top molecule by Inostroza, Natalia, Letelier, Ricardo, Senent, María Luisa

“…On the basis of the solutions of the isotropic 3-D harmonic oscillator, we show how to evaluate the matrix elements for the coupled rotation-vibration of the…”
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A New Unidentified Far-Infrared Band in NGC 7027 by Goicoechea, Javier R, Cernicharo, José, Masso, Helena, Senent, María Luisa

“…We report on the detection of a molecular band centered at [approx]98 mu m ([approx]102 cm super(-1)), observed with the Infrared Space Observatory in the…”
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Dynamics of molecular systems by García-Vela, Alberto, Bañares, Luis, Senent, María Luisa

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Structural and spectroscopic characterization of various isotopologues of 2-hydroxyacetonitrile using highly correlated ab initio methods by Dalbouha, Samira, Domínguez-Gómez, Rosa M., Senent, Maria Luisa

“…Various isotopologues of 2-hydroxyacetonitrile (OHCH 2 CN), a detectable astrophysical molecule, are characterized using explicitly correlated coupled cluster…”
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DFT-based, Monte Carlo and Grand Canonical Monte Carlo simulations of nitro-organic pollutants 4-nitrophenol, 2-nitrophenol, 9-nitroanthracene and nitrogen trifluoride interacting with water in zeolite imidazole framework (ZIF-8) by Adjal, Celia, Guechtouli, Nabila, Timón, Vicente, Boussassi, Rahma, Hammoutène, Dalila, Senent, María Luisa

“…[Display omitted] •Investigation of Nitrogen-volatile organic compounds (NVOCs) adsorption Zinc-Imidazolate Framework (ZIF-8) zeolite.•DFT method describe…”
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Theoretical study of the effect of torsional anharmonicity on the thermodynamic properties of methanol by Muñoz-Caro, Camelia, Niño, Alfonso, Luisa Senent, María

“…A study is presented of the effect of torsional anharmonicity on the structure and thermodynamic properties of methanol. The data are obtained from ab initio…”
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Theoretical and Experimental Study of the Acetohydroxamic Acid Protonation: The Solvent Effect by García, Begoña, Ibeas, Saturnino, Leal, José María, Senent, María Luisa, Niño, Alfonso, Muñoz-Caro, Camelia

“…The mechanism of the protonation of acetohydroxamic acid is investigated comparing experimental results and ab initio calculations. Experimentally, the UV…”
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Theoretical spectroscopic study of acetyl (CH3CO), vinoxy (CH2CHO), and 1-methylvinoxy (CH3COCH2) radicals. Barrierless formation processes of acetone in the gas phase by El Hadki, Hamza, Gámez, Victoria Guadalupe, Dalbouha, Samira, Marakchi, Khadija, Kabbaj, Oum Keltoum, Komiha, Najia, Carvajal, Miguel, Senent Diez, Maria Luisa

“…Background: Acetone is present in the earth´s atmosphere and extra-terrestrially. The knowledge of its chemical history in these environments represents a…”
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Propyl-cyanide isomer formation on interstellar ices from radical association: a quantum theoretical study by Kerkeni, Boutheïna, Gámez, Victoria, Ouerfelli, Ghofrane, Senent, Maria Luisa, Feautrier, Nicole

“…ABSTRACT Both linear and branched isomers of propyl cyanide (PrCN; C3H7CN) are ubiquitous in interstellar space. To date, PrCN is one of the most complex…”
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Inelastic rate coefficients for collisions of C4H− with para-H2( j  = 0) at low temperatures by Senent, Maria Luisa, Dayou, Fabrice, Dumouchel, Fabien, Balança, Christian, Feautrier, Nicole

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