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1. Elucidating the barriers on direct water splitting: Key role of oxygen vacancy density and coordination over PbTiO$_3$ and TiO$_2$

2. Gate induced monolayer behavior in twisted bilayer black phosphorus

3. Distinct Correlation between the Vibrational and Thermal Transport Properties of Group \textrm{VA} Monolayer Crystals

4. Systematic spatial and stoichiometric screening towards understanding the surface of ultrasmall oxygenated silicon nanocrystal

5. Anatase TiO$_2$ Nanowires Functionalized by Organic Sensitizers for Solar Cells : A Screened Coulomb Hybrid Density Functional Study

6. Range separated hybrid density functional study of organic dye sensitizers on anatase TiO$_2$ nanowires

7. Electronic structures and optical spectra of thin anatase TiO2 nanowires through hybrid density functional and quasiparticle calculations

8. First Principles Force Field for Metallic Tantalum

9. Vacancy Formation Energy at High Pressures in Tantalum

10. Non-Crystalline Structures of Ultra-Thin Unsupported Nanowires

12. A Systematicalab-Initioreview Of Promising 2D Mxene Monolayers Towards Li-Ion Battery Applications

13. Elasticity of iron at the temperature of the Earth's inner core

14. Accuracy of equation-of-state formulations

15. An Experimental And First-Principles Study Of The Effect Of B/N Doping In Tio2 Thin Films For Visible Light Photo-Catalysis

16. Thermoelectric Efficiency Of Nanowires With Long-Range Surface Disorder

17. Dipeptide Adsorption On Si(100)-2 X 1 Asymmetric Surface By First Principles

18. An experimental and first-principles study of the effect of B/N doping in TiO2 thin films for visible light photo-catalysis

19. Nanotribological properties of the h-BN/Au(111) interface: a DFT study

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