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Malloum, Alhadji, Conradie, Jeanet (2023) DFT benchmarking for adsorption energy in wastewater treatment. Molecular Physics, 121 (23) doi:10.1080/00268976.2023.2241919

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Reference TypeJournal (article/letter/editorial)
TitleDFT benchmarking for adsorption energy in wastewater treatment
JournalMolecular Physics
AuthorsMalloum, AlhadjiAuthor
Conradie, JeanetAuthor
Year2023 (December 2)Volume121
Issue23
PublisherInforma UK Limited
DOIdoi:10.1080/00268976.2023.2241919Search in ResearchGate
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Mindat Ref. ID16960045Long-form Identifiermindat:1:5:16960045:9
GUID0
Full ReferenceMalloum, Alhadji, Conradie, Jeanet (2023) DFT benchmarking for adsorption energy in wastewater treatment. Molecular Physics, 121 (23) doi:10.1080/00268976.2023.2241919
Plain TextMalloum, Alhadji, Conradie, Jeanet (2023) DFT benchmarking for adsorption energy in wastewater treatment. Molecular Physics, 121 (23) doi:10.1080/00268976.2023.2241919
In(2023, December) Molecular Physics Vol. 121 (23) Informa UK Limited

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Malloum, Alhadji, Conradie, Jeanet (2021) Proton transfer free energy and enthalpy from water to methanol. Computational and Theoretical Chemistry, 1199. 113189pp. doi:10.1016/j.comptc.2021.113189
Malloum, Alhadji, Fifen, Jean Jules, Conradie, Jeanet (2019) Exploration of the potential energy surface of the ethanol hexamer. The Journal of Chemical Physics, 150 (12). 124308pp. doi:10.1063/1.5085843
Malloum, Alhadji, Conradie, Jeanet (2023) Solvation of Manganese(III) Ion in Water and in Ammonia. The Journal of Physical Chemistry A, 127 (5) 1103-1111 doi:10.1021/acs.jpca.2c05913
Malloum, Alhadji, Conradie, Jeanet (2020) Global and local minima of protonated acetonitrile clusters. New Journal of Chemistry, 44 (40) 17558-17569 doi:10.1039/d0nj03389h
Malloum, Alhadji, Fifen, Jean Jules, Conradie, Jeanet (2018) Solvation energies of the proton in methanol revisited and temperature effects. Physical Chemistry Chemical Physics, 20 (46). 29184-29206 doi:10.1039/c8cp05823g
Malloum, Alhadji, Conradie, Jeanet (2020) Solvent effects on the structures of the neutral ammonia clusters. Computational and Theoretical Chemistry, 1191. 113042pp. doi:10.1016/j.comptc.2020.113042
Malloum, Alhadji, Conradie, Jeanet (2021) Structures of water clusters in the solvent phase and relative stability compared to gas phase. Polyhedron, 193. 114856 doi:10.1016/j.poly.2020.114856
Malloum, Alhadji, Fifen, Jean Jules, Conradie, Jeanet (2018) Structures and spectroscopy of the ammonia eicosamer, (NH3)n=20. The Journal of Chemical Physics, 149 (2). 24304pp. doi:10.1063/1.5031790
Malloum, Alhadji, Fifen, Jean Jules, Conradie, Jeanet (2018) Structures and infrared spectroscopy of large sized protonated ammonia clusters. The Journal of Chemical Physics, 149 (24). 244301pp. doi:10.1063/1.5053172
Malloum, Alhadji, Fifen, Jean J., Conradie, Jeanet (2020) Largeā€Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia. Journal of Computational Chemistry, 41 (1). 21-30 doi:10.1002/jcc.26071
 
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