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Browsing by Subject Redox chemistry

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Showing results 1 to 20 of 55  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Co(H2O)O39_4-Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--462.700539; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Co(H2O)O39_5-Thompson, JakeAMS; 2021.103; r96797Geometry optimizationPBE--467.371477; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Fe(H2O)O39_4-Thompson, JakeAMS; 2021.103; r96797Geometry optimizationPBE--464.363210; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Fe(H2O)O39_5-Thompson, JakeAMS; 2021.103; r96797Geometry optimizationPBE--468.665144; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Mn(H2O)O39_4-Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--465.959616; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Mn(H2O)O39_5-Thompson, JakeAMS; 2021.103; r96797Geometry optimizationPBE--470.168149; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Ru(H2O)O39_4-Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--462.737522; eV
thumbnail.jpeg21-Jun-2023/Anionic_Model _PW11Ru(H2O)O39_5-Thompson, JakeAMS; 2021.103; r96797Geometry optimizationPBE--467.007052; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A,D-K4_PW11Co(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--458.147662; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A,D-K4_PW11Fe(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--459.773889; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A,D-K4_PW11Mn(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--461.336972; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A,D-K4_PW11Ru(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--458.126029; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A-K5_PW11Co(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--462.076933; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A-K5_PW11Fe(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--463.433543; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A-K5_PW11Mn(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--464.882371; eV
thumbnail.jpeg21-Jun-2023/Explicit_Counterions Hole-A-K5_PW11Ru(H2O)O39Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--461.783577; eV
thumbnail.jpeg21-Jun-2023/Functional_Effect/Anionic_Model/M=_Co(III_II) SiW11Co-II-(H2O)O39_6-Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--472.775346; eV
thumbnail.jpeg21-Jun-2023/Functional_Effect/Anionic_Model/M=_Co(III_II) SiW11Co-III-(H2O)O39_5-Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--468.541372; eV
thumbnail.jpeg21-Jun-2023/Functional_Effect/Anionic_Model/M=_Mn(III_II) BW11Mn-II-(H2O)O39_7-Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--478.670975; eV
thumbnail.jpeg21-Jun-2023/Functional_Effect/Anionic_Model/M=_Mn(III_II) BW11Mn-III-(H2O)O39_6-Thompson, JakeAMS; 2021.106; r99350Geometry optimizationPBE--475.024176; eV
Showing results 1 to 20 of 55  next >