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A computational study of bulk porous two-dimensional polymers related to graphyne
ArticleAbstract: Over the last twelve years there has been an explosion in the area of reticular chemistry with severPalabras claves:Autores:Ángel Sánchez-González, Dobado J.A., Torneiro M.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:scopusChemical 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:scopusComputational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands
ArticleAbstract: The interaction of two isomers, equatorial (Eq) and axial (Ax), of the [Mo(η3-C3H5)Br(CO)2(phen)] mePalabras claves:Autores:Ángel Sánchez-González, Calhorda M.J., Elleuchi S., Gil A., Jarraya K., Lopez X., Ortiz De Luzuriaga I.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:scopusFrom groove binding to intercalation: Unravelling the weak interactions and other factors modulating the modes of interaction between methylated phenanthroline-based drugs and duplex DNA
ArticleAbstract: Several antitumor drugs base their cytotoxicity on their capacity to intercalate between base pairsPalabras claves:Autores:Ángel Sánchez-González, Castro T.G., Gil A., Melle-Franco M.Fuentes:scopusGreener Strategy for Lupanine Purification from Lupin Bean Wastewaters Using a Molecularly Imprinted Polymer
ArticleAbstract: Lupanine is an alkaloid used in the pharma industry as a building block or precursor in the synthesiPalabras claves:added-value compound recovery from wastewaters, Computational chemistry, lupanine, lupin bean debittering, molecularly imprinted polymerAutores:Afonso C.A.M., Andrade K.H.S., Ángel Sánchez-González, Esteves T., Ferreira F.A., Ferreira F.C., Gil A., Mota A.T.Fuentes:scopusHydrogen storage in ammonia triborane: Properties and behavior of the chemical bonds
ArticleAbstract: We show in this paper by using quantum chemical methods how added hydrogen to cyclic triborane formsPalabras claves:chemical bonding, ELF, Hydrogen storage, NBO, QTAIM, TriboraneAutores:Ángel Sánchez-González, Sundberg M.R.Fuentes:scopusElucidating 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
ArticleAbstract: Flat molecules like phenanthroline derivatives intercalate between base pairs of deoxyribonucleic acPalabras claves:Autores:Ángel Sánchez-González, Gil A.Fuentes:scopusQuantum mechanical approach to solvent effects on the optical properties of metal nanoparticles and their efficiency as excitation energy transfer acceptors
ArticleAbstract: We present a time-dependent density functional theory (TDDFT) investigation of the solvent effect onPalabras claves:Autores:Ángel Sánchez-González, Corni S., Mennucci B., Muñoz-Losa A., Vukovic S.Fuentes:scopus