MXenes: New Horizons in Catalysis Á Morales-García, F Calle-Vallejo, F Illas ACS Catalysis 10, 13487–13503, 2020 | 292 | 2020 |
DFT+ U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs ME Arroyo-de Dompablo, A Morales-García, M Taravillo The Journal of Chemical Physics 135 (5), 054503, 2011 | 288 | 2011 |
An Empirical, Yet Practical Way to Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations Á Morales-García, R Valero, F Illas The Journal of Physical Chemistry C 121, 18862–18866, 2017 | 231 | 2017 |
CO 2 abatement using two-dimensional MXene carbides Á Morales-García, A Fernández-Fernández, F Viñes, F Illas Journal of Materials Chemistry A 6 (8), 3381-3385, 2018 | 176 | 2018 |
Two-dimensional Janus MXenes: High-temperature Spin-polarized Semiconductor with Zero Magnetization J He, P Lyu, L Sun, A Morales-Garcia, P Nachtigall Journal of Materials Chemistry C 4, 6500-6509, 2016 | 142* | 2016 |
First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS) Á Morales García, AL Soares, EC Dos Santos, HA De Abreu, HA Duarte The Journal of Physical Chemistry A 118 (31), 5823–5831, 2014 | 142 | 2014 |
MXenes as promising catalysts for water dissociation JD Gouveia, A Morales-García, F Viñes, F Illas, JRB Gomes Applied Catalysis B: Environmental 260, 118191, 2020 | 114 | 2020 |
Single layer molybdenum disulfide under direct out-of-plane compression: low-stress band-gap engineering M Pena-Alvarez, E del Corro, A Morales-Garcia, L Kavan, M Kalbac, ... Nano letters 15 (5), 3139-3146, 2015 | 94 | 2015 |
Challenges of modeling nanostructured materials for photocatalytic water splitting L Samanta, Á Morales-García, F Illas, N Goga, JA Anta, S Calero, ... Chemical Society Reviews 51, 3794-3818, 2022 | 82 | 2022 |
Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes JD Gouveia, A Morales-García, F Viñes, JRB Gomes, F Illas ACS Catalysis 10, 5049-5056, 2020 | 78 | 2020 |
Thickness Biased Capture of CO2 on Carbide MXenes Á Morales-García, M Mayans, F Viñes, F Illas Physical Chemistry Chemical Physics 21, 23136-23142, 2019 | 67 | 2019 |
Two-Dimensional Nitrides as Highly Efficient Potential Candidates for CO2 Capture and Activation R Morales-Salvador, A Morales-García, F Viñes, F Illas Physical Chemistry Chemical Physics 20, 17117-17124, 2018 | 64 | 2018 |
Taking steps forward in undertanding the electrochemical behavior of Na2Ti3O7 J Nava-Avendaño, A Morales-Garcia, A Ponrouch, G Rousse, C Frontera, ... Journal of Materials Chemistry A 3, 22280-22286, 2015 | 62 | 2015 |
Understanding the Interplay between Size, Morphology and Energy Gap in Photoactive TiO2 Nanoparticles Á Morales-García, A Macià, F Illas, ST Bromley Nanoscale 11, 9032-9041, 2019 | 53 | 2019 |
Interaction of First Row Transition Metals with M2C (M=Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) MXenes: A Quest for Single-Atom Catalysts H Oschinski, Á Morales-García, F Illas The Journal of Physical Chemistry C 125, 2477-2484, 2021 | 51 | 2021 |
Carbon Capture and Usage by MXenes R Morales-Salvador, JD Gouveia, Á Morales-García, F Viñes, JRB Gomes, ... ACS Catalysis 11, 11248-11255, 2021 | 48 | 2021 |
Understanding the Nature and Location of Hydroxyl Groups on Hydrated Titania Nanoparticles L Mino, Á Morales-García, ST Bromley, F Illas Nanoscale 13, 6577-6585, 2021 | 41 | 2021 |
Surfaces and Morphologies of Covellite (CuS) Nanoparticles by means of ab initio Atomistic Thermodynamics Á Morales-García, H Junjie, A Lenito-Soares, HA Duarte CrystEngComm 19, 3078-3084, 2017 | 41 | 2017 |
The influence of water on the performance of molybdenum carbide catalysts in HDO reactions- A combined theoretical and experimental study J Engelhardt, P Lyu, P Nachtigall, F Schüth, A Morales-García ChemCatChem 9, 1985–1991, 2017 | 37* | 2017 |
Pbca-Type In2O3: The High-Pressure Post-Corundum Phase at Room Temperature B Garcia-Domene, JA Sans, O Gomis, FJ Manjon, HM Ortiz, ... The Journal of Physical Chemistry C 118 (35), 20545-20552, 2014 | 34 | 2014 |