Publications by authors named "Adria Gil"

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The role of intermolecular interactions in [Fe(X-salEen)]ClO spin crossover complexes.
Marcos A Bento, Tiago Gomes, Frederico F Martins, Adrià Gil, Liliana P Ferreira

Dalton Trans· May 2024

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Unravelling the binding affinity and selectivity of molybdenum(II) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands.
Iker Ortiz de Luzuriaga, Ángel Sánchez-González, Wojciech Synoradzki, Xabier Lopez, Adrià Gil

Phys Chem Chem Phys· November 2022

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Relationship between structure and cytotoxicity of vanadium and molybdenum complexes with pyridoxal derived ligands.
Lucía Mato-López, Antía Sar-Rañó, Miguel Riopedre Fernández, María Luz Díaz-Prado, Adrià Gil

J Inorg Biochem· October 2022

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Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules.
Iker Ortiz de Luzuriaga, Sawssen Elleuchi, Khaled Jarraya, Emilio Artacho, Xabier López, Adrià Gil

Phys Chem Chem Phys· May 2022

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Influence of conventional hydrogen bonds in the intercalation of phenanthroline derivatives with DNA: The important role of the sugar and phosphate backbone.
Ángel Sánchez-González, Pierre Grenut, Adrià Gil

J Comput Chem· April 2022

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Greener Strategy for Lupanine Purification from Lupin Bean Wastewaters Using a Molecularly Imprinted Polymer.
Teresa Esteves, Flávio A Ferreira, Ana Teresa Mota, Ángel Sánchez-González, Adrià Gil

ACS Appl Mater Interfaces· April 2022

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Computational Modelling of the Interactions Between Polyoxometalates and Biological Systems.
Adrià Gil, Jorge J Carbó

Front Chem· April 2022

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From groove binding to intercalation: unravelling the weak interactions and other factors modulating the modes of interaction between methylated phenanthroline-based drugs and duplex DNA.
Ángel Sánchez-González, Tarsila G Castro, Manuel Melle-Franco, Adrià Gil

Phys Chem Chem Phys· December 2021

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Mechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoOCl(DMF).
Jose Lanuza, Ángel Sánchez González, Nuno A G Bandeira, Xabier Lopez, Adrià Gil

Inorg Chem· August 2021

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New Insights on the Interaction of Phenanthroline Based Ligands and Metal Complexes and Polyoxometalates with Duplex DNA and G-Quadruplexes.
Ángel Sánchez-González, Nuno A G Bandeira, Iker Ortiz de Luzuriaga, Frederico F Martins, Sawssen Elleuchi, Adrià Gil

Molecules· August 2021

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Probing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis*.
Frederico F Martins, Ángel Sánchez-González, Jose Lanuza, Haralampos N Miras, Xabier Lopez, Adrià Gil

Chemistry· June 2021

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Learning to Model G-Quadruplexes: Current Methods and Perspectives.
Iker Ortiz de Luzuriaga, Xabier Lopez, Adrià Gil

Annu Rev Biophys· May 2021

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Photocatalytic degradation of acetaminophen and caffeine using magnetite-hematite combined nanoparticles: kinetics and mechanisms.
Tiago A Fernandes, Sofia G Mendo, Liliana P Ferreira, Nuno R Neng, M Conceição Oliveira, Adrià Gil

Environ Sci Pollut Res Int· April 2021

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Electron-Transfer-Induced Side-Chain Cleavage in Tryptophan Facilitated through Potassium-Induced Transition-State Stabilization in the Gas Phase.
Filipe Ferreira da Silva, Tiago Cunha, Andre Rebelo, Adrià Gil, Maria José Calhorda

J Phys Chem A· March 2021

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Elucidating the intercalation of methylated 1,10-phenanthroline with DNA: the important weight of the CH/H interactions and the selectivity of CH/π and CH/n interactions.
Ángel Sánchez-González, Adrià Gil

RSC Adv· January 2021

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Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands.
Sawssen Elleuchi, Iker Ortiz de Luzuriaga, Ángel Sanchez-Gonzalez, Xabier Lopez, Khaled Jarraya, Adrià Gil

Inorg Chem· September 2020

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Unraveling the Modulation of the Activity in Drugs Based on Methylated Phenanthroline When Intercalating between DNA Base Pairs.
Adrià Gil, Angel Sanchez-Gonzalez, Vicenç Branchadell

J Chem Inf Model· September 2019

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On the H interactions with transition metal adatoms supported on graphene: a systematic density functional study.
Montserrat Manadé, Francesc Viñes, Adrià Gil, Francesc Illas

Phys Chem Chem Phys· January 2018

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Effects of oxygenation on the intercalation of 1,10-phenanthroline-5,6/4,7-dione between DNA base pairs: a computational study.
Aurellia Galliot, Adrià Gil, Maria José Calhorda

Phys Chem Chem Phys· June 2017

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Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments.
Pere Miró, Bess Vlaisavljevich, Adria Gil, Peter C Burns, May Nyman

Chemistry· June 2016

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Comment on "Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics" by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, , 2015, , 2746.
Enrique M Cabaleiro-Lago, Jesús Rodríguez-Otero, Adrià Gil

Chem Sci· April 2016

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Synthesis and reactivity of TADDOL-based chiral Fe(II) PNP pincer complexes-solution equilibria between κ(2)P,N- and κ(3)P,N,P-bound PNP pincer ligands.
Christian Holzhacker, Berthold Stöger, Maria Deus Carvalho, Liliana P Ferreira, Ernst Pittenauer, Adrià Gil

Dalton Trans· August 2015

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How the intercalation of phenanthroline affects the structure, energetics, and bond properties of DNA base pairs: theoretical study applied to adenine-thymine and guanine-cytosine tetramers.
Adrià Gil, Manuel Melle-Franco, Vicenç Branchadell, Maria José Calhorda

J Chem Theory Comput· June 2015

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Six-coordinate high-spin iron(ii) complexes with bidentate PN ligands based on 2-aminopyridine - new Fe(ii) spin crossover systems.
Christian Holzhacker, Maria José Calhorda, Adrià Gil, Maria Deus Carvalho, Liliana P Ferreira

Dalton Trans· August 2014

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The energy landscape of uranyl-peroxide species.
Eitan Tiferet, Adrià Gil, Carles Bo, Tatiana Y Shvareva, May Nyman

Chemistry· March 2014

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