Search Results - "Arriagada, Diego"

Elucidating the co-transport of bisphenol A with polyethylene terephthalate (PET) nanoplastics: A theoretical study of the adsorption mechanism by Cortés-Arriagada, Diego

“…Polyethylene terephthalate (PET) is a possible key component of nanoplastics in water environments, which can migrate pollutants through co-transport. In this…”
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Phosphorene as a Template Material for Physisorption of DNA/RNA Nucleobases and Resembling of Base Pairs: A Cluster DFT Study and Comparisons with Graphene by Cortés-Arriagada, Diego

“…A quantum chemistry study was performed to study the interaction of single deoxyribonucleic/ribonucleic acid (DNA/RNA) nucleobases and hydrogen-bonded base…”
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A DFT analysis of the adsorption of nitrogen oxides on Fe-doped graphene, and the electric field induced desorption by Cortés-Arriagada, Diego, Villegas-Escobar, Nery

“…Quantum chemistry calculations show the ability of Fe-doped graphene for the adsorption and subsequent sensing of NO, NO2 and N2O, where positive electric…”
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Intermolecular driving forces on the adsorption of DNA/RNA nucleobases to graphene and phosphorene: An atomistic perspective from DFT calculations by Cortés-Arriagada, Diego

“…Graphene and phosphorene show a strong affinity towards DNA/RNA nucleobases, serving as promising materials to be integrated as part of bioinorganic interfaces…”
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Uptake of formaldehyde onto doped phosphorene nanosheets: A cluster DFT study of single and co-adsorption states by Gazzari, Sasha, Cortés-Arriagada, Diego

“…To search for novel uptake platforms for the adsorption of toxic formaldehyde (H2CO), we investigate the adsorption properties of intrinsic, Al, and Cu adatom…”
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The effect of pH on the adsorption of arsenic(III) and arsenic(V) at the TiO2 anatase [101] surface by Wei, Zhigang, Liang, Kai, Wu, Yang, Zou, Yandi, Zuo, Junhui, Arriagada, Diego Cortés, Pan, Zhanchang, Hu, Guanghui

“…[Display omitted] Octahedral TiO2 nanocrystals (OTNs) have been prepared by a hydrothermal method with the main surface of (101). Then the arsenic adsorption…”
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Exploring the Nature of Interaction and Stability between Water-Soluble Arsenic Pollutants and Metal–Phosphorene Hybrids: A Density Functional Theory Study by Ortega, Daniela E, Cortés-Arriagada, Diego

“…To search for new uptake platforms for the removal of highly toxic and mobile arsenite [or trivalent arsenic, As­(OH)3], we theoretically investigate the…”
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Stability and electronic properties of aromatic and heteroaromatic molecules for Guest@MOF complexes by Wrighton-Araneda, Kerry, Cortés-Arriagada, Diego

“…A set of Guest@Host complexes formed by aromatic and heteroaromatic guest molecules encapsulated into the [Zn2(SDC)2(An2Py)] as host structure was…”
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Atmospheric microplastics and nanoplastics as vectors of primary air pollutants - A theoretical study on the polyethylene terephthalate (PET) case by Ortega, Daniela E., Cortés-Arriagada, Diego

“…Polyethylene terephthalate (PET) microplastics and nanoplastics are ubiquitously present in the atmosphere as atmospheric and airborne forms (PET-aMPs). Using…”
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High stability and properties of adsorbed polycyclic aromatic hydrocarbons (PAHs) onto phosphorene: An atomistic DFT study by Cortés-Arriagada, Diego

“…[Display omitted] •Polycyclic aromatic hydrocarbons (PAHs) adsorb on phosphorene in ordered domains.•Interaction strength decreases 13–21% compared to the…”
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Adsorption of polycyclic aromatic hydrocarbons onto graphyne: Comparisons with graphene by Cortés‐Arriagada, Diego

“…Density functional theory calculations were implemented to expand the knowledge about graphyne and its interaction with polycyclic aromatic hydrocarbons…”
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Computational quest of adsorbents based on doped graphene nanosheets for phosgene uptake, and analysis of the co-adsorption phenomena by Mella, Andy, Cortés-Arriagada, Diego

“…A theoretical study was performed to reveal ability of doped-graphene nanoadsorbents for COCl2 uptake. [Display omitted] •Doped-graphene (AG) nanosheets are…”
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Removal of water-soluble inorganic arsenicals with phosphorene oxide nanoadsorbents: A first-principles study by Wrighton-Araneda, Kerry, Cortés-Arriagada, Diego

“…[Display omitted] •Theoretical calculations reveal the phosphorene oxide (PhosO) properties for arsenic removal.•PhosO nanoadsorbents form stable inner-sphere…”
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Removal of arsenic from water using iron-doped phosphorene nanoadsorbents: A theoretical DFT study with solvent effects by Cortés-Arriagada, Diego, Ortega, Daniela E.

“…Arsenicals are toxic compounds affecting human and animal health due to its high toxicity, where As(III) is more toxic than As(V). To find effective methods…”
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Interaction mechanism of triclosan on pristine microplastics by Cortés-Arriagada, Diego, Ortega, Daniela E.

“…Urban wastewaters comprise different hydrophobic pollutants such as microplastics (MPs), pharmaceuticals, and personal care products. Among these pollutants,…”
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Deciphering Electronic and Structural Effects in Copper Corrole/Graphene Hybrids by Wrighton‐Araneda, Kerry, Cortés‐Arriagada, Diego, Dreyse, Paulina, Pascal, Simon, Canard, Gabriel, Sanhueza, Luis

“…Non‐covalent hybrid materials based on graphene and A3‐type copper corrole complexes were computationally investigated. The corroles complexes contain strong…”
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Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants by Cortés-Arriagada, Diego, Toro-Labbé, Alejandro

“…Quantum chemistry calculations show the ability of aluminum and iron doped graphene for the removal of methylated arsenicals in their trivalent and pentavalent…”
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Acetylsalicylic acid interaction with Boron nitride nanostructures – A density functional analysis by Flores Bautista, Maria Corazon, Cortés-Arriagada, Diego, Shakerzadeh, Ehsan, Chigo Anota, Ernesto

“…Boron Nitride structure—acetylsalicylic acid (ASA) minimum energy complex, being the B7N21 the best proposal as a drug vehicle. [Display omitted] •Two types of…”
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Interaction of trivalent arsenic on different topologies of Fe-doped graphene nanosheets at water environments: A computational study by Gazzari, Sasha, Cortés-Arriagada, Diego

“…In this work, a quantum chemical study was implemented to characterize the interaction of trivalent arsenic As(III) on the different structural topologies of…”
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Mechanistic insights into the adsorption of endocrine disruptors onto polystyrene microplastics in water by Cortés-Arriagada, Diego, Ortega, Daniela E., Miranda-Rojas, Sebastián

“…Microplastics and endocrine disruptors (EDs) are contaminants of emerging concerns and ubiquitously present in aquatic ecosystems, establishing interactions…”
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