New Journal of Chemistry · 2022 · 37 citations · 42 references
Natural SciencesChemistryMaterials ScienceEnvironmental RemediationNanomaterialsSurface ScienceAdsorption At InterfacesAdsorption ProcessesAdsorptive SeparationsDrug RemovalGraphene NanomaterialsSurface AdsorptionAb Initio CalculationsAb Initio SimulationsAdsorption IsothermsGrapheneGraphene DerivativesGraphene OxideReduced Graphene OxideSelective Adsorption
In this manuscript, we report a study on the removal of contaminant methylphenidate from aqueous solution, including ab initio simulations and experimental adsorption, applying graphene oxide and reduced graphene oxide as adsorbents.
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Matthias Thommes, Katsumi Kaneko, Alexander V. Neimark et al. · Pure and Applied Chemistry · 2015 · 19.8K citations
Efficient pseudopotentials for plane-wave calculations
N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 16.1K citations
Natural Sciences, Chemistry, Physics +14
The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation
José M. Soler, Emilio Artacho, Julian D. Gale et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text
Natural Sciences, Chemistry, Physics +17