Publications by authors named "Sebastian Miranda-Rojas"

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Unveiling SalL Chlorinase Reaction Mechanism and Selectivity through Quantum Mechanical/Molecular Mechanics and Activation-Strain Model.
Néstor Gutiérrez-Sánchez, Fernando Mendizábal, Sebastián Miranda-Rojas

Chempluschem· October 2025

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Insights into the Catalytic Mechanism and Selectivity of -Adenosyl Methionine (SAM)-Dependent Fluorinase toward Carbon-Halogen Bond Formation.
Néstor Gutiérrez-Sánchez, Johannes Kästner, Fernando Mendizábal, Sebastián Miranda-Rojas

J Chem Inf Model· July 2025

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From Structure to Function: The Promise of PAMAM Dendrimers in Biomedical Applications.
Said Alamos-Musre, Daniel Beltrán-Chacana, Juan Moyano, Valeria Márquez-Miranda, Yorley Duarte, Sebastián Miranda-Rojas

Pharmaceutics· July 2025

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Boron-nitrogen fullerenes as electrocatalysts for nitrogen reduction: A computational study of affinity and reaction mechanism.
Sasha Gazzari-Jara, Diego Cortés-Arriagada, Ernesto Chigo-Anota, Sebastián Miranda-Rojas

iScience· May 2025

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The Noncovalent Interaction in Dinuclear Bridged Gold(I) Complexes: A Theoretical Study.
Dina Lara, Néstor Gutiérrez-Sánchez, Sebastián Miranda-Rojas, Fernando Mendizabal

J Phys Chem A· January 2025

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Computational exploration of the electrochemical oxidation mechanism of thiocyanate catalyzed by cobalt-phthalocyanines.
Sebastián Miranda-Rojas, Néstor Gutiérrez-Sánchez, Carlos Orellana, Kevin Blanco-Esperguez, Sasha Gazzari-Jara

Phys Chem Chem Phys· January 2025

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Documentary Analysis of (St. John's Wort) and Its Effect on Depressive Disorders.
María Carolina Otero, Francisco Ceric, Sebastián Miranda-Rojas, Carolina Carreño, Rachelly Escares

Pharmaceuticals (Basel)· December 2024

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Closed-shell d-d mechanochromic [AuPh(CNPh)] complex: quantum chemistry electronic and optical properties.
Fernando Mendizabal, María Luisa Ceron, Dina Lara, Sebastián Miranda-Rojas

RSC Adv· February 2024

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Is there a Covalent Au(I)-Au(I) Bond in the trans-(AuX) (X = F, Cl, Br, I) Structure? A Post-Hartree-Fock and Density Functional Theory Study.
Dina Lara, Daniel Santibañez, Sebastián Miranda-Rojas, Fernando Mendizabal

Inorg Chem· September 2023

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The interaction mechanism of polystyrene microplastics with pharmaceuticals and personal care products.
Diego Cortés-Arriagada, Sebastián Miranda-Rojas, María Belén Camarada, Daniela E Ortega, Victoria B Alarcón-Palacio

Sci Total Environ· February 2023

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Mechanistic insights into the adsorption of endocrine disruptors onto polystyrene microplastics in water.
Diego Cortés-Arriagada, Daniela E Ortega, Sebastián Miranda-Rojas

Environ Pollut· February 2023

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Improving Lurasidone Hydrochloride's Solubility and Stability by Higher-Order Complex Formation with Hydroxypropyl-β-cyclodextrin.
María Elena Gamboa-Arancibia, Nelson Caro, Alexander Gamboa, Javier Octavio Morales, Jorge Enrique González Casanova, Sebastián Miranda-Rojas

Pharmaceutics· January 2023

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Time-dependent density functional theory studies of the optical and electronic properties of the [M(MPA)] (M = Au, Ag, MPA = SCHCHCOOH) clusters.
Carlos Orellana, Sebastián Miranda-Rojas, Dage Sundholm, Fernando Mendizabal

Phys Chem Chem Phys· October 2022

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Unraveling the Role of the Tyrosine Tetrad from the Binding Site of the Epigenetic Writer MLL3 in the Catalytic Mechanism and Methylation Multiplicity.
Kevin Blanco-Esperguez, Iñaki Tuñón, Johannes Kästner, Fernando Mendizábal, Sebastián Miranda-Rojas

Int J Mol Sci· September 2022

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Closed-shell d-d in [AuCl(CNR)] and [AuCl(CO)] ( = 1, 2; R = -H, -CH, -Cy) complexes: quantum chemistry study of their electronic and optical properties.
Fernando Mendizabal, Sebastián Miranda-Rojas

RSC Adv· March 2022

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Biochemical characterization of Peumus boldus fruits: Insights of its antioxidant properties through a theoretical approach.
Carolina Otero, Sebastián Miranda-Rojas, Felipe M Llancalahuén, Juan A Fuentes, Cristian Atala

Food Chem· February 2022

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Exploration of the Activation Mechanism of the Epigenetic Regulator MLL3: A QM/MM Study.
Sebastián Miranda-Rojas, Kevin Blanco-Esperguez, Iñaki Tuñón, Johannes Kästner, Fernando Mendizábal

Biomolecules· July 2021

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Electronic and optical properties of [Au(CHCSS)] cluster. A quantum chemistry study.
Fernando Mendizabal, Sebastián Miranda-Rojas

RSC Adv· September 2020

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Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials.
Sebastián Miranda-Rojas, Fernando Mendizabal

Nanomaterials (Basel)· June 2020

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Theoretical exploration of the forces governing the interaction between gold-phthalocyanine and gold surface clusters.
Pablo Castro-Latorre, Sebastián Miranda-Rojas, Fernando Mendizabal

RSC Adv· January 2020

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Oxidized and Si-doped graphene: emerging adsorbents for removal of dioxane.
Diego Cortés-Arriagada, Sebastián Miranda-Rojas, Daniela E Ortega, Alejandro Toro-Labbé

Phys Chem Chem Phys· July 2017

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Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations.
Diego Cortés-Arriagada, Nery Villegas-Escobar, Sebastián Miranda-Rojas, Alejandro Toro-Labbé

Phys Chem Chem Phys· February 2017

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Catalytic aspects of metallophthalocyanines adsorbed on gold-electrode. Theoretical exploration of the binding nature role.
Sebastián Miranda-Rojas, Paulina Sierra-Rosales, Alvaro Muñoz-Castro, Ramiro Arratia-Pérez, José Heráclito Zagal

Phys Chem Chem Phys· October 2016

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Theoretical study on interactions of fluorinated organomercurials with arene and gold fragments.
Fernando Mendizabal, Sebastián Miranda-Rojas, Lorena Barrientos

Phys Chem Chem Phys· October 2015

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Mechanistic insights into the dehalogenation reaction of fluoroacetate/fluoroacetic acid.
Sebastián Miranda-Rojas, Alejandro Toro-Labbé

J Chem Phys· May 2015

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