1. Barcelona Supercomputing Center

Browsing by Author Malcolm, Daniel

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Showing results 1 to 20 of 43  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jun-2023/Hexalacunary_Frameworks Alt-Se2W12-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--530.836397; eV
thumbnail.jpeg26-Jun-2023/Hexalacunary_Frameworks As2W12-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--556.028095; eV
thumbnail.jpeg23-Jun-2023/Hexalacunary_Frameworks P2W12-PBE-OPTMalcolm, DanielAMS; 2021.103; r96797Geometry optimizationPBE--565.170885; eV
thumbnail.jpeg23-Jun-2023/Hexalacunary_Frameworks Se2W12-PBE-OPTMalcolm, DanielAMS; 2021.103; r96797Geometry optimizationPBE--532.145997; eV
thumbnail.jpeg23-Jun-2023/Non-Potassium_Countercations Be8P8W48-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--2138.683742; eV
thumbnail.jpeg26-Jun-2023/Non-Potassium_Countercations Ca8P8W48-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--2144.694211; eV
thumbnail.jpeg23-Jun-2023/Non-Potassium_Countercations CaP2W12-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--564.510248; eV
thumbnail.jpeg23-Jun-2023/Non-Potassium_Countercations CsP2W12-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--564.477921; eV
thumbnail.jpeg23-Jun-2023/Non-Potassium_Countercations FeP2W12-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--562.600204; eV
thumbnail.jpeg26-Jun-2023/Non-Potassium_Countercations Li8P8W48-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--2153.739695; eV
thumbnail.jpeg23-Jun-2023/Non-Potassium_Countercations LiP2W12-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--566.086736; eV
thumbnail.jpeg26-Jun-2023/Non-Potassium_Countercations Mg8P8W48-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--2129.081861; eV
thumbnail.jpeg23-Jun-2023/Non-Potassium_Countercations MgP2W12-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--562.866711; eV
thumbnail.jpeg26-Jun-2023/Non-Potassium_Countercations Na8P8W48-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--2147.209928; eV
thumbnail.jpeg23-Jun-2023/Non-Potassium_Countercations NaP2W12-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--564.961385; eV
thumbnail.jpeg26-Jun-2023/Non-Potassium_Countercations Rb8P8W48-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--2145.024153; eV
thumbnail.jpeg23-Jun-2023/Non-Potassium_Countercations RbP2W12-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--564.501649; eV
thumbnail.jpeg23-Jun-2023/Potassium_Countercations K14P8W48-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--2146.771655; eV
thumbnail.jpeg10-Jul-2023/Potassium_Countercations K18P8W48-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--2148.036869; eV
thumbnail.jpeg23-Jun-2023/Potassium_Countercations K24P8W48-PBE-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--2146.561175; eV
Showing results 1 to 20 of 43  next >