Listar Investigación y Desarrollo por autor "Cárdenas, Carlos"
Mostrando ítems 1-7 de 7
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Article
Deexcitation rate coefficients of C3by collision with H2at low temperatures (2022)
Santander, Carlos; Denis-Alpizar, Otoniel; Cárdenas, Carlos (EDP Sciences, 2022-06-01)Context. An accurate analysis of the physical-chemical conditions in the regions of the interstellar medium in which C3 is observed requires knowing the collisional rate coefficients of this molecule with He, H2, electrons, ... -
Article
Exploring the catalytic potential of AuxPt4-x clusters on TiC and ZrC (001) surfaces for hydrogen dissociation (2024)
Gomez, Tatiana; Calatayud, Monica; Arratia-Perez, Ramiro; Muñoz, Francisco; Cárdenas, Carlos (Elsevier B.V., 2024)The adsorption and dissociation of hydrogen on bimetallic clusters of AuxPt4-x supported on TiC (0 0 1) and ZrC (0 0 1) surfaces, has been studied using periodic boundary density functional theory (DFT). Simulations reveal ... -
Article
Formation of H2on polycyclic aromatic hydrocarbons under conditions of the ISM: an ab initio molecular dynamics study (2024)
Barrera, Nicolás F.; Fuentealba, Patricio; Muñoz, Francisco; Gómez, Tatiana; Cárdenas, Carlos (Oxford University Press, 2023)Understanding how the H2 molecule is formed under the chemical conditions of the interstellar medium (ISM) is critical to the whole chemistry of it. Formation of H2 in the ISM requires a third body acting as a reservoir ... -
Article
Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule (2021)
Gómez, Tatiana; Fuentealba, Patricio; Robles-Navarro, Andrés; Cárdenas, Carlos (John Wiley and Sons Inc, 2021)This paper presents a brief summary of the difficulty that resides in the definition of the elusive concept of local chemical hardness. We argue that a definition of local hardness should be useful to a reactivity principle ... -
Article
Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles (2024)
Miranda-Quintana, Ramón Alain; Heidar-Zadeh, Farnaz; Fias, Stijn; Chapman, Allison E. A.; Liu, Shubin; Morell, Christophe; Gómez, Tatiana; Cárdenas, Carlos; Ayers, Paul W. (Frontiers Media S.A., 2022)In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation ... -
Article
Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents (2024)
Miranda-Quintana, Ramón Alain; Heidar-Zadeh, Farnaz; Fias, Stijn; Chapman, Allison E. A.; Liu, Shubin; Morell, Christophe; Gómez, Tatiana; Cárdenas, Carlos; Ayers, Paul W. (Frontiers Media S.A., 2022)Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair ... -
Article
Removal of Mo(VI), Pb(II), and Cu(II) from wastewater using electrospun cellulose acetate/chitosan biopolymer fibers (2024)
Lopez, Esmeralda; Gómez, Mauricio; Becar, Ian; Zapata, Paula; Pizarro, Jaime; Navlani-García, Miriam; Cazorla-Amorós, Diego; Presser, Volker; Gómez, Tatiana; Cárdenas, Carlos (Elsevier B.V., 2024)Environmentally friendly polymers such as cellulose acetate (CA) and chitosan (CS) were used to obtain electrospun fibers for Cu2+, Pb2+, and Mo6+ capture. The solvents dichloromethane (DCM) and dimethylformamide (DMF) ...