Search Results - "Uc, Víctor Hugo"

Theoretical Explanation of Nonexponential OH Decay in Reactions with Benzene and Toluene under Pseudo-First-Order Conditions by Uc, Víctor Hugo, Alvarez-Idaboy, J. Raúl, Galano, Annia, Vivier-Bunge, Annik

“…OH radical reactions with benzene and toluene have been studied in the 200−600 K temperature range via the CBS-QB3 quantum chemistry method and conventional…”
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On the Raman spectrum of Maya blue by Sánchez del Río, Manuel, Picquart, Michel, Haro-Poniatowski, Emmanuel, van Elslande, Elsa, Hugo Uc, Victor

“…Maya blue is a marvelous pigment with extraordinary properties. It was invented by the Maya around VII–VIII century and used by many Mesoamerican peoples in…”
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Indigo stability: an ab initio study by Solís Correa, Hugo, Ortiz, Elba, Uc, Víctor Hugo, Barceló Quintal, Icela D., Hernández Avila, José Luis

“…This work shows that indigo's high stability can be attributed both to the large π conjugation inside the molecule and to intra- and intermolecular hydrogen…”
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Unravelling the chemical reactions of fatty acids and triacylglycerides under hydrodeoxygenation conditions based on a comprehensive thermodynamic analysis by Valencia, Diego, García-Cruz, Isidoro, Uc, Víctor Hugo, Ramírez-Verduzco, Luis Felipe, Amezcua-Allieri, Myriam A., Aburto, Jorge

“…Triacylglycerides (TAGs) and their related fatty acids (FAs) are abundant in biomass (vegetal oils and animal fats). Here, we studied by theoretical…”
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Metal–support interactions revisited by theoretical calculations: The influence of organic ligands for preparing Ni/SiO2 catalysts by Valencia, Diego, Peña, Laura, Uc, Víctor Hugo, García-Cruz, Isidoro

“…•Interaction between Ni(II) compounds and SiO2 was studied by ONIOM calculations.•Ligand effect on the incorporation of the Ni(II) species was…”
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Refractory Character of 4,6‐Dialkyldibenzothiophenes: Structural and Electronic Instabilities Reign Deep Hydrodesulfurization by Valencia, Diego, García‐Cruz, Isidoro, Uc, Víctor Hugo, Ramírez‐Verduzco, Luis Felipe, Aburto, Jorge

“…We studied the most commonly S‐containing compounds present in crude oils, the so‐called 4,6‐dialkyldibenzothiophenes. The alkyl derivatives in this study were…”
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Importance of Pd and Pt excited states in N2O capture and activation: A comparative study with Rh and Au atoms by Poulain, Enrique, Rubio-Ponce, Alberto, Uc, Victor Hugo, Bertin, Virineya, Olvera-Neria, Oscar

“…Nitrous oxide (N2O) is an intermediate compound formed during catalysis occurring in automobile exhaust pipes. In this work, the N2O capture and activation by…”
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Two-Dimensional H2O−Cl2 and H2O−Br2 Potential Surfaces:  An Ab Initio Study of Ground and Valence Excited Electronic States by Hernández-Lamoneda, Ramón, Uc Rosas, Victor Hugo, Bernal Uruchurtu, Margarita I, Halberstadt, Nadine, Janda, Kenneth C

“…All electron ab initio calculations for the interaction of H2O with Cl2 and Br2 are reported for the ground state and the lowest triplet and singlet Π excited…”
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Importance of Pd and Pt excited states in N 2 O capture and activation: A comparative study with Rh and Au atoms by Poulain, Enrique, Rubio‐Ponce, Alberto, Uc, Victor Hugo, Bertin, Virineya, Olvera‐Neria, Oscar

“…Nitrous oxide (N 2 O) is an intermediate compound formed during catalysis occurring in automobile exhaust pipes. In this work, the N 2 O capture and activation…”
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Two-dimensional H2O-Cl-2 and H2O-Br-2 potential surfaces: An ab initio study of ground and valence excited electronic states by Hernández-Lamoneda, Ramón, Rosas, Victor H. U., Uruchurtu, Margarita I., Halberstadt, Nadine, Janda, Kenneth C.

“…All electron ab initio calculations for the interaction of H2O with Cl-2 and Br-2 are reported for the ground state and the lowest triplet and singlet Pi…”
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Theoretical Prediction of EPR Coupling Constants for the Determination of the Selectivity in the OH Addition to Toluene by Uc, Victor Hugo, García-Cruz, Isidoro, Grand, André, Vivier-Bunge, Annik

“…High-level theoretical methods based on density functional and Hartree−Fock−Møller−Plesset theories have been employed to study the selectivity of the OH…”
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Two-Dimensional H 2 O−Cl 2 and H 2 O−Br 2 Potential Surfaces:  An Ab Initio Study of Ground and Valence Excited Electronic States by Hernández-Lamoneda, Ramón, Uc Rosas, Victor Hugo, Bernal Uruchurtu, Margarita I., Halberstadt, Nadine, Janda, Kenneth C.

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New Channels in the Reaction Mechanism of the Atmospheric Oxidation of Toluene by Uc, Victor Hugo, García-Cruz, Isidoro, Hernández-Laguna, Alfonso, Vivier-Bunge, Annik

“…Two different theoretical approaches are used to study the OH radical attack on toluene:  the Møller−Plesset perturbation theory and the B3LYP density…”
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Stability and selectivity trends in the addition of atomic radicals to xylenes by Uc, Victor Hugo, Grand, André, Vivier-Bunge, Annik

“…In this work, the reaction of the atomic radicals H, O( 3P), F and Cl with xylenes has been studied using ab initio theoretical methods. The stability of the…”
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