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First-principles calculation
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"One-Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes" (2018) Sirkin, Y.A.P.; Hassanali, A.; Scherlis, D.A. Journal of Physical Chemistry Letters. 9(17):5029-5033
"Tuning the electronic properties at the surface of BaBiO3 thin films" (2016) Ferreyra, C.;Guller, F.;Marchini, F. (...)Rubi, D. AIP Advances. 6(6)
"On the stability of the electronic system in transition metal dichalcogenides" (2016) Faraggi, M.N.; Zubizarreta, X.; Arnau, A.; Silkin, V.M. Journal of Physics Condensed Matter. 28(18)
"Crystal structure prediction from first principles: The crystal structures of glycine" (2015) Lund, A.M.;Pagola, G.I.;Orendt, A.M. (...)Facelli, J.C. Chemical Physics Letters. 626:20-24
"Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3" (2013) Vildosola, V.; Güller, F.; Llois, A.M. Physical Review Letters. 110(20)
"Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface" (2011) Sánchez, V.M.; De La Llave, E.; Scherlis, D.A. Langmuir. 27(6):2411-2419