| P50 | author | Francesc Illas Riera | Q29555932 |
| | Amador C. Caballero | Q60185157 |
| P2093 | author name string | Oriol Lamiel-Garcia | |
| | Daniel Fernandez-Hevia | |
| P2860 | cites work | From ultrasoft pseudopotentials to the projector augmented-wave method | Q21708488 |
| | 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 |
| | Special points for Brillouin-zone integrations | Q26778424 |
| | Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set | Q26778473 |
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| | Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides | Q28036738 |
| | Revisiting the fundamental physical chemistry in heterogeneous photocatalysis: its thermodynamics and kinetics | Q38169988 |
| | Validation of Koopmans' theorem for density functional theory binding energies. | Q38310569 |
| | Hole Scavenging by Organic Adsorbates on the TiO2 Surface: A DFT Model Study | Q40632501 |
| | Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements | Q43868886 |
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| | Semiconductor-based photocatalytic hydrogen generation. | Q46889594 |
| | Anatase TiO2 single crystals with a large percentage of reactive facets | Q47678017 |
| | Spectroscopic properties of doped and defective semiconducting oxides from hybrid density functional calculations | Q48863902 |
| | Sub-10 nm rutile titanium dioxide nanoparticles for efficient visible-light-driven photocatalytic hydrogen production. | Q50441970 |
| | Effect of microhydration on dissociation of trifluoroacetic acid. | Q50466451 |
| | Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies. | Q50903100 |
| | Disinfection of surfaces by photocatalytic oxidation with titanium dioxide and UVA light. | Q54520954 |
| | Hybrid functional studies of the oxygen vacancy inTiO2 | Q56423721 |
| | Photooxidative self-cleaning transparent titanium dioxide films on glass | Q56688595 |
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| | Trends in non-metal doping of anatase TiO2: B, C, N and F | Q57783550 |
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| | Relative Stability of F-Covered TiO2 Anatase (101) and (001) Surfaces from Periodic DFT Calculations and ab Initio Atomistic Thermodynamics | Q58228266 |
| | Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples | Q58228275 |
| | Theoretical study of the Fluorine doped anatase surfaces | Q58228318 |
| | Assessing the importance of Van der Waals interactions on the adsorption of azobenzene on the rutile TiO2(110) surface | Q58228324 |
| | A review and recent developments in photocatalytic water-splitting using TiO2 for hydrogen production | Q58450586 |
| P433 | issue | 36 | |
| P407 | language of work or name | English | Q1860 |
| P921 | main subject | density functional theory | Q1048589 |
| P304 | page(s) | 23627-23633 | |
| P577 | publication date | 2015-09-01 | |
| P1433 | published in | Physical Chemistry Chemical Physics | Q3018671 |
| P1476 | title | Adsorption properties of trifluoroacetic acid on anatase (101) and (001) surfaces: a density functional theory study | |
| P478 | volume | 17 | |