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3. Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys

4. Unveiling excitons in two-dimensional $$\beta$$ β -pnictogens

5. Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

6. Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations

8. Molecular adsorption on coinage metal subnanoclusters: A DFT+D3 investigation

9. Bulk Rashba Effect Splitting and Suppression in Polymorphs of Metal Iodine Perovskites

10. The effect of different energy portions on the 2D/ 3D stability swapping for 13-atom metal clusters†

12. Assessment of the van der Waals, Hubbard U parameter and spin-orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters

13. (Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature

14. Physical and Chemical Properties of Unsupported (MO2)n Clusters for M = Ti, Zr, or Ce and n = 1–15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm

15. Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition-Metal Dichalcogenides: The Examples of MoS2, MoSe2, and MoTe2

16. Size-Induced Phase Evolution of MoSe2 Nanoflakes Revealed by Density Functional Theory

17. Ab Initio Investigation of the Role of CO Adsorption on the Physical Properties of 55-Atom PtCo Nanoalloys

18. Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+U of 42 Metal Systems

19. Thermodynamic Stability and Structural Insights for CH3NH3Pb1−xSixI3, CH3NH3Pb1−xGexI3, and CH3NH3Pb1−xSnxI3 Hybrid Perovskite Alloys: A Statistical Approach from First Principles Calculations

20. Relativistic DFT-1/2 Calculations Combined with a Statistical Approach for Electronic and Optical Properties of Mixed Metal Hybrid Perovskites

21. Influence of electrosynthesis methods in the electrocatalytical and morphological properties of cobalt and nickel hexacyanoferrate films

23. Ab initio Study of the Ligands and Temperature Effects on the Stability and Meta-stability of Metallic Nanoclusters

25. Correction: Nanocrystals self-assembled in superlattices directed by the solvent–organic capping interaction

26. Theoretical investigation of the adsorption properties of CO, NO, and OH on monometallic and bimetallic 13-atom clusters: the example of Cu13, Pt7Cu6, and Pt13

27. Nanocrystals self-assembled in superlattices directed by the solvent-organic capping interaction

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