1. Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI)

   • Diola Bagayoko
   • Yacouba Issa Diakité

   Original Paper Open access 21 April 2023 Pages: 619 - 625

   

2. Catalytic degradation and reforming pathways of guaiacol (lignin monomer) on Ru and Ni modified Cu (111)

   • Caroline R. Kwawu
   • Destiny Konadu
   • Evans Adei

   Original Paper 17 May 2023 Pages: 626 - 639

   

3. Ab-initio computation of structural, elastic, mechanical and optical properties of Cs₂ScAgI₆ double perovskite semiconductor compound

   • Robinson Musembi
   • Mwende Mbilo

   Original Paper 25 May 2023 Pages: 640 - 644

   

4. First-principles study of Ti₅₀Ru_50-xY_x (Y = Ni, Pd and Pt) with a prospect to induce SME on stable CsCl-type Ti₅₀Ru₅₀ phase

   • B. S. Ngobe
   • M. J. Phasha
   • I. A. Mwamba

   Original Paper Open access 31 May 2023 Pages: 645 - 650

   

5. A computational study of the thermodynamic and magnetic properties of Co-alloyed MnPt

   • R. G. Diale
   • P. E. Ngoepe
   • H. R. Chauke

   Original Paper Open access 31 May 2023 Pages: 651 - 655

   

6. Theoretical study of chemical reactivity descriptors of some repurposed drugs for COVID-19

   • Razieh Morad
   • Mahmood Akbari
   • Malik Maaza

   Original Paper Open access 31 May 2023 Pages: 656 - 660

   

7. The effect of ternary additions on the structural and mechanical properties of B2 phase FeCo magnetic alloy

   • Tebogo Ledwaba
   • Ramogohlo Diale
   • Hasani Chauke

   Original Paper Open access 28 June 2023 Pages: 661 - 665

   

8. Stability, electronic and structural properties of aluminene from first-principles calculations

   • Pape Sene
   • Allé Dioum
   • Aboubaker Chédikh Beye

   Original Paper 03 August 2023 Pages: 666 - 680