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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:googlescopusAuthor Correction: Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions (Nature Communications, (2020), 11, 1, (1490), 10.1038/s41467-020-15210-2)
OtherAbstract: The original version of this Article omitted some funding sources in the Acknowledgements. The correPalabras claves:Autores:Alejandro Pérez Paz, Auwärter W., Barth J.V., Berger R., Corral E., Ducke J., Feng X., Garnica M., He Y., Müllen K., Narita A., Palma C.A., Raju R., Richter M., Riss A., Rubio A., Seufert K., Wang X.Y., Wuttke M.Fuentes:scopusBz-8HQ: a novel supramolecular fluorochrome exhibiting multiple stimuli-responsiveness
ArticleAbstract: A novel multifunctional fluorescent molecule (Bz-8HQ) has been designed and synthesized by the linkaPalabras claves:Autores:Alejandro Pérez Paz, Bojesomo R., Khasawneh M.A., Saadeh H.A., Saleh N., Samadi A., Siddig L.A.Fuentes:googlescopusA comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals
ArticleAbstract: The problems of ergodicity and internal consistency in the centroid and ring-polymer molecular dynamPalabras claves:Autores:Alejandro Pérez Paz, Müser M.H., Tuckerman M.E.Fuentes:googlescopusA density-functional study of the energetics of H<inf>2</inf>O dissociation on bimetallic Pt/Ru nanoclusters
ArticleAbstract: A density-functional study of homolytic and heterolytic O-H bond cleavage in the dehydrogenation reaPalabras claves:Autores:Alejandro Pérez Paz, Cabrera C., Diaz-Morales R., Ishikawa Y., Vilkas M.Fuentes: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:googlescopusA simple quantum model for solving two-electron diatomics approximately
ArticleAbstract: Analytical expressions are obtained for the total energy of two-electron heteronuclear diatomics usiPalabras claves:ground-state properties, GTO basis set, helium dimer dication, helium hydride, heteronuclear diatomics, Metropolis Monte CarloAutores: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:googlescopus