| 1 |
Orbitals Permit the Interpretation of Core-Level Spectroscopies in Terms of Chemistry
Bagus PS, Illas F
Catalysis Letters, 150(9), 2457, 2020 |
| 2 |
Room Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal-Carbide Interactions on the Cleavage of the C-H Bond
Prats H, Gutierrez RA, Pinero JJ, Vines F, Bromley ST, Ramirez PJ, Rodriguez JA, Illas F
Journal of the American Chemical Society, 141(13), 5303, 2019 |
| 3 |
Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes
Costa R, Reta D, Moreira IDR, Illas F
Journal of Physical Chemistry A, 122(13), 3423, 2018 |
| 4 |
Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle Morphology
Vines F, Konstantatos G, Illas F
Journal of Physical Chemistry B, 122(2), 521, 2018 |
| 5 |
Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory
Kunkel C, Vines F, Lourenco MAO, Ferreira P, Gomes JRB, Illas F
Chemical Physics Letters, 671, 161, 2017 |
| 6 |
Open data settled in materials theory
Draxl C, Illas F, Scheffler M
Nature, 548(7669), 523, 2017 |
| 7 |
High efficiency of Pt2+ - CeO2 novel thin film catalyst as anode for proton exchange membrane fuel cells
Fiala R, Figueroba A, Bruix A, Vaclavu M, Rednyk A, Khalakhan I, Vorokhta M, Lavkova J, Illas F, Potin V, Matolinova I, Neyman KM, Matolin V
Applied Catalysis B: Environmental, 197, 262, 2016 |
| 8 |
Kinetic Monte Carlo simulations of the water gas shift reaction on Cu (111) from density functional theory based calculations
Prats H, Alvarez L, Illas F, Sayos R
Journal of Catalysis, 333, 217, 2016 |
| 9 |
Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: Step sites do not always enhance the overall reactivity
Prats H, Gamallo P, Illas F, Sayos R
Journal of Catalysis, 342, 75, 2016 |
| 10 |
Helical Folding-Induced Stabilization of Ferromagnetic Polyradicals Based on Triarylmethyl Radical Derivatives
Maneru DR, Moreira IDR, Illas F
Journal of the American Chemical Society, 138(16), 5271, 2016 |
