Blar i forfatter Artikler, rapporter og annet (kjemi) "Malloum, Alhadji"

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    • Adsorption free energy of phenol onto coronene: Solvent and temperature effects 

      Malloum, Alhadji; Conradie, Jeanet (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-11-11)
      Molecular modeling can considerably speed up the discovery of materials with high adsorption capacity for wastewater treatment. Despite considerable efforts in computational studies, the molecular modeling of adsorption processes has several limitations in reproducing experimental conditions. Handling the environmental effects (solvent effects) and the temperature effects are part of the important ...

    • Data to Understand the Nature of Non-Covalent Interactions in the Thiophene Clusters 

      Malloum, Alhadji; Conradie, Jeanet (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-01-10)
      We have reported herein the data to understand the nature and number of non-covalent interactions that stabilize the structures of the thiophene clusters. In addition, we have also provided the optimized Cartesian coordinates of all the structures of the investigated thiophene clusters. Initially, the geometries have been generated using the ABCluster code which performs a global optimization to ...

    • Dimethylsulfoxide (DMSO) Clusters Dataset: DFT Relative Energies, Non-Covalent Interactions, and Cartesian Coordinates 

      Malloum, Alhadji; Conradie, Jeanet (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-03-07)
      Theoretical understanding of dimethylsulfoxide (DMSO) liquid depends on the understanding of the DMSO clusters. In this work, we provide the structures and the energetics of the DMSO clusters. The structures have been generated using ABCluster and further optimized at the MP2/aug-ccpVDZ level of theory. The final structures have been optimized at two different levels of theory: PW6B95D3/aug-ccpVDZ ...

    • Hydrogen bond networks of dimethylsulfoxide (DMSO) pentamer 

      Malloum, Alhadji; Conradie, Jeanet (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-10-17)
      Understanding of clusters of dimethylsulfoxide (DMSO) is important in several applications in Chemistry. Despite its importance, very few studies of DMSO clusters, (DMSO)<i><sub>n</i></sub> , have been reported in comparison to systems such as water clusters or methanol clusters. In order to provide further understanding of DMSO clusters, we investigated the structures and non-covalent interactions ...

    • QTAIM analysis dataset for non-covalent interactions in curan clusters 

      Malloum, Alhadji; Conradie, Jeanet (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-12-21)
      Furan clusters are very important to understand the dynam- ics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theo- retically determine the thermodynamics properties of the fu- ran solvent. To understand the structures of the furan clus- ters, one needs to understand the non-covalent interactions that hold the furan molecules together. ...