Browsing by Author "b1f629dc-04a0-44a7-91fa-ea6478e6cfd6"
Now showing items 1-6 of 6
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Miranda Rojas, Sebastián; Sierra Rosales, Paulina; Muñoz Castro, Alvaro; Arratia Pérez, Ramiro; Zagal Moya, José H.; Mendizábal Emaldía, Fernando (Royal Soc Chemistry, 2016)The need of deeper insights regarding the inner working of catalysts represents a current challenge in the search of new ways to tune their activities towards new chemical transformations. Within this field, metallophtha ...
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Mendizábal Emaldia, Fernando; Miranda Rojas, Sebastián (Royal Society of Chemistry, 2020)The uses of the sulfur-gold bond in the design of new molecular clusters have gained increasing attention in recent years. Their size and shape are diverse providing a wide variety of optical and electronic properties. ...
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Miranda Rojas, Sebastián; Mendizábal Emaldia, Fernando (MDPI, 2020)Nowadays, the use of sulfur-based ligands to modify gold-based materials has become a common trend. Here, we present a theoretical exploration of the modulation of the chalcogenides-gold interaction strength, using sulfur, ...
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Mendizábal Emaldía, Fernando; Miranda Rojas, Sebastián; Castro Latorre, Pablo (Taylor & Francis, 2020)The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular ...
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Castro Latorre, Pablo Andrés; Miranda Rojas, Sebastián; Mendizábal Emaldía, Fernando (Royal Society of Chemistry, 2020)Here we aim to explore the nature of the forces governing the adsorption of gold-phthalocyanine on gold substrates. For this, we designed computational models of metal-free phthalocyanine and gold-phthalocyanine deposited ...
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Miranda Rojas, Sebastián; Fernández, Israel; Kaestner, Johannes; Toro Labbé, Alejandro; Mendizábal Emaldía, Fernando (Wiley, 2018)Fluoroacetate dehalogenase is able to cleavage a carbon-fluoride bond, the strongest carbon-halogen bond in nature, in a process initiated by a S(N)2 reaction. The role of the enzyme machinery and particularly of the halogen ...