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Journal of Physical Chemistry C(2)
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Computational Studies of New Materials II: From Ultrafast Processes and Nanostructures to Optoelectronics, Energy Storage and Nanomedicine(1)
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A 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:googlescopusAnomalous insulator-metal transition in boron nitride-graphene hybrid atomic layers
ArticleAbstract: The study of two-dimensional (2D) electronic systems is of great fundamental significance in physicsPalabras claves:Autores:Ajayan P.M., Balicas L., Capaz R.B., Ci L., Duncan John Mowbray, Jariwala D., Kurth S., Louie S.G., Rubio A., Song L., Storr K.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:googlescopusDependence of phonon widths on pressure and isotopic mass: ZnO
Conference ObjectAbstract: Considerable attention has been devoted recently to the dependence of the widths of the Raman phononPalabras claves:Autores:Cardona M., Jorge Serrano, Lauck R., Romero A.H., Rubio A., Widulle F.Fuentes:scopusDirect imaging of covalent bond structure in single-molecule chemical reactions
ArticleAbstract: Observing the intricate chemical transformation of an individual molecule as it undergoes a complexPalabras claves:Autores:Chen Y.C., Crommie M.F., de Oteyza D.G., Duncan John Mowbray, Etkin G., Fischer F.R., Gorman P., Pedramrazi Z., Riss A., Rubio A., Tsai H.Z., Wickenburg S.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:googlescopusSquare selenene and tellurene: Novel group VI elemental 2D materials with nontrivial topological properties
ArticleAbstract: With first principles calculations, we predict a novel stable 2D layered structure for group VI elemPalabras claves:2D elemental materials, Density functional theory calculations, Semi-Dirac materials, Topological insulatorsAutores:Ajayan P.M., Alejandro Pérez Paz, Bianco E., Rubio A., Xian L.Fuentes:googlescopusSupramolecular assembly of diplatinum species through weak Pt <sup>II</sup>···Pt <sup>II</sup> intermolecular interactions: A combined experimental and computational study
ArticleAbstract: The present study elucidates the factors that govern the spontaneous self-assembly of a family of diPalabras claves:Computational chemistry, Density functional calculations, metal-metal interactions, Platinum, Supramolecular chemistryAutores:Alejandro Pérez Paz, Azani M.R., Castillo O., Espinosa Leal L.A., Givaja G., Guijarro A., Mas-Ballesté R., Rubio A., Sanz Miguel P.J., Zamora F.Fuentes:googlescopusTailoring electronic and optical properties of TiO<inf>2</inf>: Nanostructuring, doping and molecular-oxide interactions
Book PartAbstract: Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of apPalabras claves:Autores:Chiodo L., Duncan John Mowbray, Iacomino A., Lastra J.M.G., Rubio A.Fuentes:googlescopus