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Journal of Physical Chemistry C(2)
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A 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: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:googlescopusPath integral computation of quantum free energy differences due to alchemical transformations involving mass and potential
ArticleAbstract: Thermodynamic integration, perturbation theory, and λ-dynamics methods were applied to path integralPalabras claves:Autores:Alejandro Pérez Paz, Von Lilienfeld O.Fuentes:googlescopusImproving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes
ArticleAbstract: Higher order factorization schemes are developed for path integral molecular dynamics in order to imPalabras claves:Autores:Alejandro Pérez Paz, Tuckerman M.E.Fuentes:googlescopusIdentification of structural motifs as tunneling two-level systems in amorphous alumina at low temperatures
ArticleAbstract: One of the most accepted models that describe the anomalous thermal behavior of amorphous materialsPalabras claves:Autores:Alejandro Pérez Paz, Lebedeva I.V., Rubio A., Tokatly I.V.Fuentes:googlescopusUnveiling Adatoms in On-Surface Reactions: Combining Scanning Probe Microscopy with van't Hoff Plots
ArticleAbstract: Scanning probe microscopy has become an essential tool to not only study pristine surfaces but alsoPalabras claves:Autores:Alejandro Pérez Paz, Duncan John Mowbray, Gottardi S., Hirsch A.K.H., Juan Carlos Moreno-López, Li J., Monjas L., Solianyk L., Stöhr M.Fuentes:scopusSquare selenene and tellurene: Novel group VI elemental 2D materials with nontrivial topological properties
ArticleAbstract: With first principles calculations, we pbkp_redict a novel stable 2D layered structure for group VIPalabras 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:googlescopus