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Energy and Environmental Science, ISSN 1754-5692, 01/2016, Volume 9, Issue 1, pp. 141 - 144
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2017, Volume 38, Issue 11, pp. 781 - 789
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 31, pp. 20548 - 20554
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 3/2018, Volume 2, Issue 13, pp. 843 - 841
Core level binding energies, directly measured by X-ray photoelectron spectroscopy (XPS), provide unique information regarding the chemical environment of... 
WAVE-FUNCTIONS | ELECTRON-GAS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RAY PHOTOELECTRON-SPECTROSCOPY | CHEMISTRY, PHYSICAL | DYSON ORBITALS | SHIFTS | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP ELEMENTS | GENERALIZED GRADIENT APPROXIMATION | KOOPMANS THEOREM | INSIGHTS | Atomic beam spectroscopy | X ray photoelectron spectroscopy | Binding energy
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2017, Volume 38, Issue 8, pp. 523 - 529
The atomic and electronic structure of stoichiometric and reduced ZnO wurtzite has been studied using a periodic relativistic all electron hybrid density... 
band gaps | O vacancies | ZnO | DFT | Band gaps | PERFORMANCE | BAND-GAPS | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | HYDROGEN | PHOTOCATALYTIC DEGRADATION | PROGRESS | THIN-FILM TRANSISTORS | BASIS-SETS | EXCHANGE | SURFACES | Specific gravity | Zinc oxide | Analysis
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 02/2019, Volume 58, Issue 6, pp. 1744 - 1748
Journal Article
Carbon, ISSN 0008-6223, 12/2015, Volume 95, pp. 525 - 534
Transition Metal ( ) atoms adsorption on graphene results in a tuning of their electronic, magnetic, storage, sensing, and catalytic properties. Herein we... 
OXIDATION | ELECTRONIC-PROPERTIES | DFT | MATERIALS SCIENCE, MULTIDISCIPLINARY | PLATINUM | GAS | CHEMISTRY, PHYSICAL | MAGNETIC-PROPERTIES | ADSORPTION | CARBON NANOTUBES | CATALYSTS | Density functionals | Magnetism | Transition metal compounds | Adsorption | Graphene | Graphite
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 5, pp. 3819 - 3830
The attachment of H2 to the full set of transition metal (TM) adatoms supported on graphene is studied by using density functional theory. Methodology... 
Electron transfer | Magnetic moments | Iron | Palladium | Zirconium | Graphene | Benzene | Breakage | Titanium | Density functional theory | Nickel | Charge transfer | Elongation | Gravimetry | Manganese
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 25, pp. 17117 - 17124
The performance of novel two-dimensional nitrides in carbon capture and storage (CCS) is analyzed for a broad range of pressures and temperatures. Employing an... 
Nitrides | Tantalum | Zirconium | Tungsten | Carbon dioxide | Titanium | Chromium | Density functional theory | Activation | Carbon capture and storage | Molybdenum | Niobium
Journal Article
Journal of Materials Chemistry A, ISSN 2050-7488, 2018, Volume 6, Issue 8, pp. 3381 - 3385
Two-dimensional transition metal carbides with a formula of M2C (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) have been recently synthesized and isolated, and are... 
CAPACITY | ACTIVATION | CONVERSION | ENERGY & FUELS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | CARBON-DIOXIDE CAPTURE | REDUCTION | TRANSITION-METAL CARBIDES | ENERGY-STORAGE | DENSITY-FUNCTIONAL THEORY | ZEOLITE | SURFACES | Metalls de transició | Transition metals | Carburs | Carbides
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 02/2017, Volume 121, Issue 7, pp. 3970 - 3977
The so-called CO/Pt(111) puzzle, the experimentally demonstrated preference of CO to adsorb on the top site on the Pt(111) surface rather than the 3-fold... 
TRANSITION | DESORPTION | DENSITY-FUNCTIONAL METHODS | CO ADSORPTION | THERMOCHEMISTRY | MATERIALS SCIENCE, MULTIDISCIPLINARY | ADSORPTION ENERGIES | SURFACE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | GENERALIZED GRADIENT APPROXIMATION | ACCURACY | Density functionals | Teoria del funcional de densitat
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 7/2013, Volume 15, Issue 3, pp. 12617 - 12625
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 9/2018, Volume 2, Issue 37, pp. 2449 - 24493
Correction for 'Two-dimensional nitrides as highly efficient potential candidates for CO 2 capture and activation' by Raul Morales-Salvador et al. , Phys.... 
Nitrides | Activation | Carbon capture and storage | Carbon dioxide
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 7/2016, Volume 135, Issue 7, pp. 1 - 9
Here we present a density-functional theory (DFT) study on the suitability of modern corrections for the inclusion of dispersion-related terms (DFT-D) in... 
Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Graphene | Atomic/Molecular Structure and Spectra | Dispersive forces | Density functional theory | Inorganic Chemistry | Organic Chemistry | DENSITY | CHEMISTRY, PHYSICAL | CARBON | Density functionals | Analysis | Graphite | Grafè | Teoria del funcional de densitat
Journal Article