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scopus(31)
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:googlescopusBz-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:googlescopusGas sensing and thermal transport through carbon-nanotube-based nanodevices
Book PartAbstract: Designing nanoscale devices, such as gas sensors and thermal dissipators, is challenging at multiplePalabras claves:atomic and molecular physicsThermal properties of nanotubesDFT, condensed matterElectronic transport in nanotubes Electronic transport in nanocontacts, Quantum transport processesChemical sensorsDFTAutores:Alejandro Pérez Paz, Duncan John Mowbray, Halonen N., Kónya Z., Kordás K., Kukovecz , Lastra J.M.G., Leroy Y., Mäklin J., Pouillon Y., Rubio A., Tóth G.Fuentes:googlescopus