| scholarly article | Q13442814 |
| P50 | author | Moussab Harb | Q45343103 |
| Luigi Cavallo | Q47824703 | ||
| P2093 | author name string | Moussab Harb | |
| P2860 | cites work | Generalized Gradient Approximation Made Simple | Q25938998 |
| Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set | Q26778418 | ||
| Projector augmented-wave method | Q26778419 | ||
| Hydrogen Production by Molecular Photocatalysis | Q29391214 | ||
| Heterogeneous photocatalyst materials for water splitting | Q33393662 | ||
| Screened hybrid density functionals applied to solids. | Q34521807 | ||
| Ab-initio simulations of materials using VASP: Density-functional theory and beyond | Q37214827 | ||
| Selenium-Modified TiO2and Its Impact on Photocatalysis | Q42819863 | ||
| Resolution of the Band Gap Prediction Problem for Materials Design | Q44741858 | ||
| Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compositions: a first-principles viewpoint | Q46848921 | ||
| Determination of the electronic, dielectric, and optical properties of sillenite Bi12TiO20 and perovskite-like Bi4Ti3O12 materials from hybrid first-principle calculations. | Q51382430 | ||
| Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium | Q60661470 | ||
| Suitable Fundamental Properties of TaVON Material for Visible-Light-Driven Photocatalysis: A DFT Study | Q64028126 | ||
| First-principles approach to insulators in finite electric fields | Q74773840 | ||
| Periodic boundary conditions in ab initio calculations | Q78129953 | ||
| P433 | issue | 12 | |
| P921 | main subject | density functional theory | Q1048589 |
| P304 | page(s) | 18117-18123 | |
| P577 | publication date | 2018-12-24 | |
| P1433 | published in | ACS Omega | Q27727647 |
| P1476 | title | Toward the Design of New Suitable Materials for Solar Water Splitting Using Density Functional Theory | |
| P478 | volume | 3 |
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