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Cold Oxidative Demetalation of Aryl Organometallics: A Novel Route to Demetalate Ullmann Intermediates without Heating
ArticleAbstract: A new way of demetalating Ullmann organometallic aryl intermediates is proposed that uses charging rPalabras claves:DFT, On-surface demetalation, organometallic aromaticity, oxidative demetalation, Ullmann reactionAutores:Alejandro Pérez PazFuentes:googlescopusA molecular dynamics study of water nucleation using the TIP4P/2005 model
ArticleAbstract: Extensive molecular dynamics simulations were conducted using the TIP4P/2005 water model of AbascalPalabras claves:Autores:Alejandro Pérez Paz, Rubio A.Fuentes:googlescopusA simple approximate solution for the H3+ ion
ArticleAbstract: Here I derive analytical expressions for the total energy of the (Formula presented.) cation in itsPalabras claves:electronic structure, quantum Monte Carlo, trihydrogen cation, variational methodAutores:Alejandro Pérez PazFuentes:googlescopusDensity functional theory study of water activation and CO<inf>ads</inf> + OH<inf>ads</inf> reaction on pure platinum and bimetallic platinum/ruthenium nanoclusters
ArticleAbstract: A density functional theory study of the elementary steps that lead to the removal of COads(Pt) overPalabras claves:Autores:Alejandro Pérez Paz, Cabrera C., Ishikawa Y., Vilkas M.Fuentes:googlescopusAdsorption Conformation and Lateral Registry of Cobalt Porphine on Cu(111)
ArticleAbstract: The tetrapyrrole macrocycle of porphine is the common core of all porphyrin molecules, an interestinPalabras claves:Autores:Alejandro Pérez Paz, Allegretti F., Auwärter W., Barth J.V., Deimel P., Ducke J., Duncan D.A., Garnica M., Lee T., Rubio A., Schwarz M., Thakur P.Fuentes:googlescopusNorm-conserving condition for a non-central potential: The hydrogen molecule ion
ArticleAbstract: A generalization of the norm-conserving condition for the simplest non-central potential, the hydrogPalabras claves:Autores:Alejandro Pérez PazFuentes:googlescopusHierarchy in the Halogen Activation During Surface-Promoted Ullmann Coupling
ArticleAbstract: Within the collection of surface-supported reactions currently accessible for the production of extePalabras claves:Density functional calculations, Graphene nanoribbons, hierarchical synthesis, scanning probe microscopy, Ullmann couplingAutores:Alejandro Pérez Paz, Barragán A., Berdonces-Layunta A., de Oteyza D.G., Lawrence J., Li J., Lobo-Checa J., Merino-Díez N., Mohammed M.S.G., Pascual J.I., Peña D., Vilas-Varela M.Fuentes:googlescopusHydrated alkali atoms on copper(111): A density functional theory study
ArticleAbstract: We present a systematic computational study of submonolayer coverage of alkali atoms (Na, K, Cs) onPalabras claves:Autores:Alejandro Pérez Paz, Rubio A.Fuentes:googlescopusImaging single-molecule reaction intermediates stabilized by surface dissipation and entropy
ArticleAbstract: Chemical transformations at the interface between solid/liquid or solid/gaseous phases of matter liePalabras claves:Autores:Alejandro Pérez Paz, Bradley A.J., Crommie M.F., de Oteyza D.G., Fischer F.R., Gorman P., Jung H.S., Riss A., Rubio A., Tsai H.Z., Ugeda M.M., Wickenburg S.Fuentes:googlescopusLayered Insulator/Molecule/Metal Heterostructures with Molecular Functionality through Porphyrin Intercalation
ArticleAbstract: Intercalation of molecules into layered materials is actively researched in materials science, chemiPalabras claves:Autores:Alejandro Pérez Paz, Auwärter W., Ducke J., Garnica M., Riss A., Rubio A., Schwarz M., Seufert K.Fuentes:googlescopus