Mostrando 10 resultados de: 10
Filtros aplicados
Publisher
Journal of Physical Chemistry A(2)
Central European Journal of Chemistry(1)
Chemistry - A European Journal(1)
Journal of Inorganic Biochemistry(1)
Journal of Molecular Modeling(1)
Área temáticas
Bioquímica(3)
Farmacología y terapéutica(2)
Química y ciencias afines(2)
Química física(1)
Química inorgánica(1)
Chemical bonding to N, P, and As in ylides and their boron analogues
ArticleAbstract: Ab initio (MP2/6-311+G*) and density functional theory (B3LYP/6-311+G*) calculations have been perfoPalabras claves:Autores:Ángel Sánchez-González, Dobado J.A., Martínez-García H., Melchor S.Fuentes:scopusA topological study of the decomposition of 6, 7, 8-trioxabicyclo[3.2.2] nonane induced by FE(II): modeling the artemisinin reaction with heme
ArticleAbstract: We report a theoretical study on the electronic and topological aspects of the reaction of dihydratePalabras claves:Autores:Ángel Sánchez-González, Moles P., Oliva M., Safont V.S.Fuentes:scopusAdduct formed by chromium trioxide and zwitterionic quinolinic acid
ArticleAbstract: Chromium trioxide forms an adduct with zwitterionic quinolinic acid. The structure of the product waPalabras claves:AIM, Aromaticity, Chromium trioxide complexes electronic properties, ELFAutores:Ángel Sánchez-González, Hase T.A., Kaltia S.A.A., Matikainen J.K.T., Sillanpää R.J., Sundberg M.R., Uggla R.A.M., Zborowski K.K.Fuentes:scopusN, P, and As ylides and aza- and arsa-wittig reactions from topological analyses of electron density
ArticleAbstract: The nature of bonding between N, P, and As constituent atoms in ylide systems with the R3XYR′ formulPalabras claves:Autores:Andrés J., Ángel Sánchez-González, Dobado J.A., Melchor S., Silvi B.Fuentes:scopusNew insights on the interaction of phenanthroline based ligands and metal complexes and polyoxometalates with duplex dna and g-quadruplexes
ReviewAbstract: This work provides new insights from our team regarding advances in targeting canonical and non-canoPalabras claves:Artificial phosphoesterases, DNA, G-quadruplexes, intercalation, LS-DFT, Mo-oxo species, phenanthroline derivatives, Phosphoester hydrolysis catalysis, Polyoxometalates, Weak interactionsAutores:Ángel Sánchez-González, Bandeira N.A.G., Calhorda M.J., de Luzuriaga I.O., Elleuchi S., Gil A., Jarraya K., Lanuza J., Lopez X., Martins F.F.Fuentes:scopusUnravelling 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
ArticleAbstract: We have used near linear-scaling density functional theory (LS-DFT) methods including dispersion, foPalabras claves:Autores:Ángel Sánchez-González, Gil A., Lopez X., Ortiz De Luzuriaga I., Synoradzki W.Fuentes:scopusRelationship between structure and cytotoxicity of vanadium and molybdenum complexes with pyridoxal derived ligands
ArticleAbstract: In this work four vanadium complexes (compounds 1, 2, 3 and 4) and one molybdenum complex (compoundPalabras claves:A549 cell line, Cytotoxicity, Intercalator, stability, Vanadium, Zebrafish modelAutores:Ángel Sánchez-González, Avecilla F., Díaz-Prado M.L., Fernández M.R., Fernández-Bertólez N., Gil A., Mato-López L., Méndez J., Sar-Rañó A., Valdiglesias V.Fuentes:scopusProbing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis**
ArticleAbstract: Phosphoester hydrolysis is an important chemical step in DNA repair. One archetypal molecular modelPalabras claves:artificial phophoesterases, DFT, DNA, phosphoester hydrolysis, polyoxometalateAutores:Ángel Sánchez-González, Bandeira N.A.G., Gil A., Lanuza J., Lopez X., Martins F.F., Miras H.N.Fuentes:scopusProbing the interactions between disulfide-based ligands and gold nanoparticles using a functionalised fluorescent perylene-monoimide dye
ArticleAbstract: The binding of disulfides to gold nanoparticles was investigated using fluorescence spectroscopy andPalabras claves:Autores:Ángel Sánchez-González, Brouwer A.M., Débarre A., Loumaigne M., Mennucci B., Navarro J.R.G., Plugge M., Werts M.H.V.Fuentes:scopusThe role of weak interactions in lignin polymerization
ArticleAbstract: Lignin is the most abundant natural polymer composed by aromatic moieties. Its chemical compositionPalabras claves:density functional theory, Lignin polymerization, Monolignols, QTAIMAutores:á. Sanchez González, Ángel Sánchez-González, Dobado J.A., Martín-Martínez F.J.Fuentes:rraaescopus