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Photoionization of water molecules by a train of attosecond pulses assisted by a near-infrared laser: Delay and polarization control
(the International Society for Optical Engineering, 2017-09)
Basic reactions involving water molecules are essential to understand the interaction between radiation and the biological tissue because living cells are composed mostly by water. Therefore, the knowledge of ionization ...
Competing mechanisms for the reaction of dichloropropynylborane with 2-tert-butylbutadiene. Diels-Alder reaction versus alkynylboration
(Royal Society of Chemistry, 2015-05)
Density functional theory and the quantum theory of atoms in molecules approach were used to study two competing process: the Diels-Alder reaction (DA) and the 1,4-alkynylboration (AB) between dichloropropynylborane (1) ...
A model for the Heyrovsky reaction as the second step in hydrogen evolution
(Royal Society of Chemistry, 2011-04)
On a number of electrodes the second step in hydrogen evolution is the reaction of a proton with an adsorbed hydrogen intermediate to form a molecule, which is also known as the Heyrovsky reaction. We have developed a ...
The key role of adsorbate-catalyst interactions into catalytic activity of [CTA+]-Si-MCM-41 from electron density analysis
(Elsevier, 2021-02-23)
In this work, we analyzed the role of the interactions involved in the reaction mechanism for the transesterification of ethyl acetate and methanol on the pore mouth of [CTA+]-Si-MCM-41 catalyst. The Quantum Theory of Atoms ...
Visualizing and controlling vibrational wave packets of single molecules
(Nature Publishing Group, 2010-06)
The active steering of the pathways taken by chemical reactions and the optimization of energy conversion processes provide striking examples of the coherent control of quantum interference through the use of shaped laser ...
Solanum tarijense reaction to P. infestans and the role of plant defense molecules
(Wiley Blackwell Publishing, Inc, 2010-06)
Late blight is the main disease of potatoes around the world. Because of the difficulties in applying effective control methods, the introduction of resistant cultivars represents a safe strategy. The potato species Solanum ...
Study of Confinement and Catalysis Effects of the Reaction of Methylation of Benzene by Methanol in H-Beta and H-ZSM-5 Zeolites by Topological Analysis of Electron Density
(American Chemical Society, 2018-02)
In this work we studied the host-guest interactions between confined molecules and zeolites and their relationship with the energies involved in the reaction of methylation of benzene by methanol in H-ZSM-5 and H-Beta ...
Modelling of an Atmospheric–Pressure Air Glow Discharge Operating in High–Gas Temperature Regimes: The Role of the Associative Ionization Reactions Involving Excited Atoms
(MDPI AG, 2020-02)
A model of a stationary glow-type discharge in atmospheric-pressure air operated in high-gas-temperature regimes (1000 K < Tg < 6000 K), with a focus on the role of associative ionization reactions involving N(2D,2P)-excited ...
Efficiency determination of the laser-induced reaction of NO(A( 2Σ+)) with CO2
(Elsevier Science Sa, 2011-09)
The reaction of NO excited in the electronic state A(2Σ +, v′ = 2) with CO2 has been studied. This has been carried on by irradiating NO samples in excess of CO2 with a home-made dye laser pumped by a commercial frequency ...
Surface Reactions and Electronic Structure of Carboxylic Acid Porphyrins Adsorbed on TiO2(110)
(American Chemical Society, 2021-04)
We studied the coverage- and temperature-dependent proton transfer and self-metalation reactions of tetraphenylporphyrin molecules containing a carboxyl functional group (MCTPP) on rutile TiO2(110) surfaces. Furthermore, ...