| MXenes: New Horizons in Catalysis Á Morales-García, F Calle-Vallejo, F Illas ACS Catalysis 10, 13487–13503, 2020 | 339 | 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 | 305 | 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 | 253 | 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 | 191 | 2018 |
| 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 | 153 | 2014 |
| 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 | 148* | 2016 |
| 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 | 130 | 2020 |
| 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 | 109 | 2022 |
| 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 | 97 | 2015 |
| Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes JD Gouveia, A Morales-García, F Viñes, JRB Gomes, F Illas ACS Catalysis 10, 5049-5056, 2020 | 91 | 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 | 71 | 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 | 68 | 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 | 67 | 2015 |
| Carbon Capture and Usage by MXenes R Morales-Salvador, JD Gouveia, Á Morales-García, F Viñes, JRB Gomes, ... ACS Catalysis 11, 11248-11255, 2021 | 61 | 2021 |
| 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 | 60 | 2021 |
| 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 | 59 | 2019 |
| Effect of intrinsic point defects on the catalytic and electronic properties of Cu 2 WS 4 single-layer: Ab initio calculations T Ouahrani, RM Boufatah, M Benaissa, Á Morales-García, M Badawi, ... Physical Review Materials 7, 025403 (1-11), 2023 | 58 | 2023 |
| 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 | 47 | 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 | 46 | 2017 |
| Concepts, models and methods in computational heterogeneous catalysis illustrated through CO2 conversion Á Morales-García, F Viñes, J R. B. Gomes, F Illas WIREs Computational Molecular Science 11 (4), e1530, 2021 | 42 | 2021 |
Francesc IllasDepartament de Ciència de Materials i Química Fisica & IQTCUB, Universitat de BarcelonaПодтвержден адрес электронной почты в домене ub.edu
Francesc ViñesUniversity of BarcelonaПодтвержден адрес электронной почты в домене ub.edu
José R. B. GomesCICECO-Aveiro Institute of Materials, Department of Chemistry, University of AveiroПодтвержден адрес электронной почты в домене ua.pt
Petr NachtigallProfessor of Physical Chemistry, Charles UniversityПодтвержден адрес электронной почты в домене natur.cuni.cz
Stefan T. BromleyICREA Research ProfessorПодтвержден адрес электронной почты в домене ub.edu
Jose D. GouveiaUniversity of AveiroПодтвержден адрес электронной почты в домене ua.pt
Otakar FrankHead of the Department of electrochemical materials, J.Heyrovsky Institute of Physical ChemistryПодтвержден адрес электронной почты в домене jh-inst.cas.cz
"Helio Anderson Duarte" OU "Helio A....Department of Chemistry, Universidade Federal de Minas GeraisПодтвержден адрес электронной почты в домене ufmg.br
MARIA ELENA ARROYO DE DOMPA...Departamento de Química Inorgánica, UCMПодтвержден адрес электронной почты в домене ucm.es
Michael BadawiUniversité de LorraineПодтвержден адрес электронной почты в домене univ-lorraine.fr
Junjie HEassistant professor, Charles University, Prague, CZПодтвержден адрес электронной почты в домене natur.cuni.cz
Pengbo Lyu (吕蓬勃)Associate Professor, XTU-Xiangtan，previously worked in CNRS-Montpellier and studied in CUNI-PragueПодтвержден адрес электронной почты в домене xtu.edu.cn
j. m. reciouniversidad de oviedoПодтвержден адрес электронной почты в домене uniovi.es
Néstor García-RomeralPhD stundent, Universitat de Barcelona & IQTCUBПодтвержден адрес электронной почты в домене ub.edu
Reda M. BoufatahAssociate ProfessorПодтвержден адрес электронной почты в домене univ-tlemcen.dz
Heitor Avelino de AbreuProfessor of Chemistry, Universidade Federal de Minas GeraisПодтвержден адрес электронной почты в домене ufmg.br
Egon Campos dos SantosAssistant Professor, Tohoku UniversityПодтвержден адрес электронной почты в домене tohoku.ac.jp
