Publications

  1. B. Moses Abraham, O. Piqué, M. A. Khan, Francesc Viñes, Francesc Illas, J. K. Singh
    Machine learning-driven Discovery of key descriptors for CO2 activation over two-dimensional transition metal carbides and nitrides
    ACS Appl. Mater. Interfaces 2023, 15, 30117-30126
    DOI:10.1021/acsami.3c02821
    Link: https://pubs.acs.org/doi/full/10.1021/acsami.3c02821
  2. Ling Meng, Francesc Viñes, Francesc Illas
    Theoretical modelling of the hydrogen evolution reaction on MXenes: A critical review
    Curr. Opin. Electrochem. 2023, 40, 101332
    DOI: 10.1016/j.coelec.2023.101332
    Link: https://www.sciencedirect.com/science/article/pii/S2451910323001254
  3. J. Cho, T. Lim, H. Kim, Ling Meng, J. Kim, S. Lee, J. H. Lee, G. Y. Jung, K.-S. Lee, Francesc Viñes, Francesc Illas, K. S. Exner, S. H. Joo, C. H. Choi
    Importance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysis
    Nat. Commun. 2023, 14, 3233
    DOI: 10.1038/s41467-023-38964-x
    Link: https://www.nature.com/articles/s41467-023-38964-x
  4. M. López, K. S. Exner, Francesc Viñes, Francesc Illas
    Theoretical study of the mechanism of the hydrogen evolution reaction on the V2C MXene: Thermodynamic and kinetic aspects
    J. Catal. 2023, 421, 252-263
    DOI: 10.1016/j.cat.2023.03.27
    Link: https://www.sciencedirect.com/science/article/pii/S0021951723001148
  5. Francesc Viñes, Adrià Calzada, P. Gamallo
    Thermodynamic, kinetic and Dynamic aspects of biogas upgrading using nano-engineered grzynes
    J. CO2 Utiliz. 2023, 71, 102459
    DOI: 10.1016/j.cou.2023.102459
    Link: https://www.sciencedirect.com/science/article/pii/S2212982023000707
  6. David Vázquez-Parga, A. Jurado, A. Roldan, Francesc Viñes
    A computational mapo f the probe CO molecule adsorption and dissociation on transtition metal low Miller indices surfaces
    Appl. Surf. Sci. 2023, 618, 156581
    DOI: 10.1016/j.apsusc.2023.156581
    Link: https://www.sciencedirect.com/science/article/pii/S016943322300257X
  7. C. Jimenez-Orozco, E. Flórez, Francesc Viñes, J. A. Rodríguez, Francesc Illas
    Ethylene hydrogenation molecular mechanism on MoCy nanoparticles
    J. Phys. Chem. C 2023, 127, 7666-7673
    DOI: 10.1021/acs.jpcc.3c00435
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c00435
  8. Á. Morales-García, Francesc Viñes, C. Sousa, Francesc Illas
    Toward a rigorous theoretical description of photocatalysis using realistic models
    J. Phys. Chem. Lett. 2023, 14, 3712-3720
    DOI: 10.1021/acs.jpclett.3c00359
    Link: https://pubs.acs.org/doi/full/10.1021/acs.jpclett.3c00359
  9. Néstor García-Romeral, Á. Morales-García, Francesc Viñes, I. P. R. Moreira, Francesc Illas
    Theoretical analysis of magnetic coupling in the Ti2C bare MXene
    J. Phys. Chem. C 2023, 127, 3706-3714
    DOI: 10.1021/acs.jpcc.2c07609
    Link: https://pubs.acs.org/doi/full/10.1021/acs.jpcc.2c07609
  10. Néstor García-Romeral, Á. Morales-García, Francesc Viñes, I. P. R. Moreira, Francesc Illas
    How does thickness affect magnetic coupling in Ti-based MXenes
    Phys. Chem. Chem. Phys. 2023, 25, 17116-17127
    DOI: 10.1039/D3CP01617J
    Link: https://pubs.rsc.org/en/content/articlelanding/2023/CP/D3CP01617J
  11. Diego Ontiveros, Francesc Viñes, C. Sousa
    Bandgap engineering of MXene compounds for water splitting
    J. Mater. Chem. A 2023, 11, 13754-13764
    DOI: 10.1039/D3TA01933K
    Link: https://pubs.rsc.org/en/content/articlelanding/2023/TA/D3TA01933K
  12. Ling Meng, L.-K. Yan, Francesc Viñes, Francesc Illas
    Effect of terminations on the hydrogen evolution reaction mechanism on Ti3C2 MXene
    J. Mater Chem. A 2023, 11, 6886-6900
    DOI: 10.1039/D3TA00261F
    Link: https://pubs.rsc.org/en/content/articlelanding/2023/ta/d3ta00261f/unauth

  1. A. Jurado, Á. Morales-García, Francesc Viñes, Francesc Illas
    Molecular mechanism and microkinetic analysis of the reverse water gas shift reaction heterogeneously catalyzed by the Mo2C MXene
    ACS Catal. 2022, 12, 15658-15667
    DOI: 10.1021/acscatal.2c04489
    Link: https://pubs.acs.org/doi/full/10.1021/acscatal.2c04489
  2. J. D. Gouveia, Á. Morales-García, Francesc Viñes, J. R. B. Gomes, Francesc Illas
    MXenes à la carte: Tailoring the epitaxial growth alternating nitrogen and transition metal layers.
    ACS Nano 2022, 16, 12541-12552
    DOI: 10.1021/acsnano.2c04029
    Link: https://pubs.acs.org/doi/full/10.1021/acsnano.2c04029
  3. O. Piqué, I. Z. Koleva, A. Bruix, Francesc Viñes, H. A. Aleksandrov, G. N. Vayssilov, Francesc Illas
    Charting the atomic C interaction with transition metal surfaces
    ACS Catal. 2022, 12, 9256-9269
    DOI: 10.1021/acscatal.2c01562
    Link: https://pubs.acs.org/doi/full/10.1021/acscatal.2c01562
  4. M. López, K. S. Exner, Francesc Viñes, Francesc Illas
    Computational Pourbaix diagrams for MXenes: A key ingredient towards proper theoretical electrocatalytic studies
    Adv, Theory Simul. 2022, 220217
    DOI: 10.1002/adts.202200217
    Link: https://onlinelibrary.wiley.com/doi/full/10.1002/adts.202200217
  5. F. Silveri, M. G. Quense, Francesc Viñes, Francesc Illas, R. A. Catlow, N. H. de Leeuw
    Catalytic reduction of carbon dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: A computational study
    J. Phys. Chem. C 2022, 126, 5138-5150
    DOI: 10.1021/acs.jpcc.1c10180
    Link: https://pubs.acs.org/doi/full/10.1021/acs.jpcc.1c10180
  6. A. Mazheika, Y.G. Wang, R. Valero, Francesc Viñes, Francesc Illas, L. M. Ghiringhelli, S. V. Levchenko, M. Scheffler
    Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides
    Nat. Commun. 2022, 13, 419
    DOI: 10.1038/s41467-022-28042-z
    Link: https://www.nature.com/articles/s41467-022-28042-z
  7. Á. Morales-Gracía, Francesc Viñes, Francesc Illas
    Química computacional en el estudio de materiales: Más allá de los números
    An. Quim. 2022, 118, 227-240
    Link: https://analesdequimica.es/index.php/AnalesQuimica/issue/view/99
  8. C. Jiménez-Orozco, M. Figueras, E. Flórez, Francesc Viñes, J. A. Rodríguez, Francesc Illas
    Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
    Phys. Chem. Chem. Phys. 2022, 24, 16556-16565
    DOI: 10.1039/D2CP01143C
    Link: https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01143c/unauth
  9. N. Flores-González, M. López, N. Minafra, J. Bohnenberger, Francesc Viñes, S. Rudić, I. Krossing, W. G. Zeier, Francesc Illas, D. H. Gregory
    Understanding the effect of lattice polarizability on the electrochemical properties of lithium tetrahaloaluminates, LiAlX4 (X=Cl, Br, I)
    J. Mater. Chem. A 2022, 10, 13467-13475
    DOI: 10.1039/D2TA02821B
    Link: https://pubs.rsc.org/en/content/articlelanding/2022/TA/D2TA02821B
  10. L. Vega, J. García-Cardona, Francesc Viñes, P. L. Cabot, K. M. Neyman
    Nanostructuring determines poisoning: Tailoring CO adsorption on PtCu bimetallic nanoparticles
    Mater. Adv. 2022, 3, 4159-4169
    DOI: 10.1039/D2MA00196A
    Link: https://pubs.rsc.org/en/content/articlelanding/2022/MA/D2MA00196A
  11. J. J. Piñero, B. Kerkeni, Francesc Viñes, S. T. Bromley
    Can calculated harmonic vibrational spectra rationalize the structure of TiC-based nanoparticles?
    Phys. Chem. Chem. Phys. 2022, 24, 778-785
    DOI: 10.1039/D1CP03406E
    Link: https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03406e/unauth

  1. L. Vega, Francesc Viñes, K. M. Neyman
    Unravelling morphological and topological energy contributions of metal nanoparticles
    Nanomaterials 2021, 12, 17
    DOI: 10.3390/nan012010017
    Link: https://www.mdpi.com/2079-4991/12/1/17
  2. A. Jurado, K. Ibarra, Á. Morales-García, Francesc Viñes, Francesc Illas
    Adsorption and activation of CO2 on nitride MXenes: Composition, temperature and pressure effects
    ChemPhysChem 2021, 22, 2456-2463
    DOI: 10.1002/cphc.202100600
    Link: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.202100600
  3.  A. Jurado, Á. Morales-García, Francesc Viñes, Francesc Illas
    Identifying the atomic layer stacking on Mo2C MXene by probe molecular adsorption
    J. Phys, Chem. C 2021, 125, 26808-26813
    DOI: 10.1021/acs.jpcc.1c07577
    Link: https://pubs.acs.org/doi/full/10.1021/acs.jpcc.1c07577
  4. I. Alcón, N. Papior, G. Calogero, Francesc Viñes, P. Gamallo, M. Brandbyge
    Acetyle-mediated electron transport in nanostructured Graphene and hexagonal boron nitride
    J. Phys. Chem. Lett. 2021, 12, 11220-11227
    DOI: 10.1021/acs.jpclett.1c03166
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03166
  5. M. López, Á. Morales-García, Francesc Viñes, Francesc Illas
    Thermodynamics and kinetics of molecular hydrogen adsorption and dissociation on MXenes: Relevance to heterogeneously catalyzed hydrogenation reactions
    ACS Catal. 2021, 11, 12850-12857
    DOI: 10.1021/acscatal.1c03150
    Link: https://pubs.acs.org/doi/full/10.1021/acscatal.1c03150
  6. R. Morales-Salvador, J. D. Gouveia, Á. Morales-García, Francesc Viñes, J. R. B. Gomes, Francesc Illas
    Carbon capture and usage by MXenes
    ACS Catal. 2021, 11, 11248-11255
    DOI: 10.1021/acscatal.1c02663
    Link: https://pubs.acs.org/doi/full/10.1021/acscatal.1c02663
  7. M. Figueras, R. A. Gutiérrez, Francesc Viñes, P. J. Ramírez, J. A. Rodríguez, Francesc Illas
    Supported molybdenum carbide nanoparticles as an excellent catalyst for CO2 hydrogenation
    ACS Catal. 2021, 11, 9679-9687.
    DOI: 10.1021/acscatal.1c01738
    Link: https://pubs.acs.org/doi/full/10.1021/acscatal.1c01738
  8. Á. Morales-García, Francesc Viñes, J. R. B. Gomes, Francesc Illas
    Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion
    WIREs: Comput. Mol. Sci. 2021, 11, e1530
    DOI: 10.1002/wcms.1530
    Link: https://wires.onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1530
  9. J. D. Gouveia, G. Novell-Leruth, P. M. L. S. Reis, Francesc Viñes, Francesc Illas, J. R. B. Gomes
    The Ti2CO2 MXene as a nucleobase 2D sensor: A first-principles study
    Appl. Surf. Sci. 2021, 544, 148946
    DOI: 10.1016/j.apsusc.2021.148946
    Link: https://www.sciencedirect.com/science/article/abs/pii/S0169433221000222
  10. C. Jiménez-Orozco, M. Figueras, E. Florez, Francesc Viñes, J. A. Rodríguez, Francesc Illas
    Size and stoichiometry effects on the reactivity of MoCy nanoparticles toward ethylene
    J. Phys. Chem. C 2021, 125, 6287-6297.
    DOI: 10.1021/acs.jpcc.0c10689
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c10689
  11. Daniel Dolz, Á. Morales-García, Francesc Viñes, Francesc Illas
    Exfoliation energy as a descriptor of MXenes synthesizability and surface chemical activity
    Nanomaterials 2021, 11, 127
    DOI: 10.3390/nano11010127
    Link: https://www.mdpi.com/2079-4991/11/1/127
  12. L. Vega, H. A. Aleksandrov, R. Farris, A. Bruix, Francesc Viñes, K. M. Neyman
    Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
    Mater. Adv. 2021, 2, 6589-6602
    DOI: 10.1039/D1MA00529D
    Link: https://pubs.rsc.org/en/content/articlelanding/2021/MA/D1MA00529D
  13. B. Martínez, Francesc Viñes, P. H. McBreen, Francesc Illas
    Mo single atoms in the Cu(111) surface as improved catalytic active centers for deoxygenation reactions
    Catal. Sci. Technol. 2021, 11, 4969-4978
    DOI: 10.1039/D1CY00736J
    Link: https://pubs.rsc.org/en/content/articlelanding/2021/cy/d1cy00736j/unauth
  14. B. Martínez, Francesc Viñes, P. H. McBreen, Francesc Illas
    Insights on alkylidene formation on Mo2C: A potential overlap between direct deoxygenation and olefin metathesis
    J. Catal. 2021, 393, 381-389.
    DOI: 10.1016/j.jcat.2020.11.037
    Link: https://www.sciencedirect.com/science/article/abs/pii/S0021951720304899

  1. L. Vega, Francesc Viñes
    Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density.
    J. Comput. Chem. 2020, 41, 2598-2603
    DOI: 10.1002/jcc.26415
    Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26415
  2. M. Figueras, R. A. Gutiérrez, Francesc Viñes, P. J. Ramírez, J. A. Rodríguez, Francesc Illas
    Supported molybdenum carbide nanoparticles as hot hydrogen reservoirs for catalytic applications
    J. Phys. Chem. Lett. 2020, 11, 8437-8441
    DOI: 10.1021/acs.jpclett.0c02608
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c02608
  3. Francesc Viñes, A. Görling
    Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
    Chem. A Eur. J. 2020, 26, 11478-11491
    DOI: 10.1002/chem.201905672
  4. O. Piqué, Francesc Viñes, Francesc Illas, F. Calle-Vallejo
    Elucidating the structure of etanol-producing active sites at oxide-derived Cu electrcatalysts
    ACS Catal. 2020, 10, 10488-10494
    DOI: 10.1021/acscatal.0c01880
    Link: https://pubs.acs.org/doi/abs/10.1021/acscatal.0c01880
  5. J. D. Gouveia, G. Novell-Leruth, P. M. L. S. Reis, Francesc Viñes, Francesc Illas, J. R. B. Gomes
    First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene
    ACS Appl. Bio Mater. 2020, 3, 5913-5921
    DOI: 10.1021/acsabm.0c00621
    Link: https://pubs.acs.org/doi/abs/10.1021/acsabm.0c00621
  6. M. López, Francesc Viñes, M. Nolan, Francesc Illas
    Predicting the effect of dopants on CO2 adsorption in transition metal carbides: Case study on TiC (001)
    J. Phys. Chem. C 2020, 124, 15969-15976
    DOI: 10.1021/acs.jpcc.0c03893
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c03893
  7. A. Pajares, H. Prats, A. romero, Francesc Viñes, P. R. de la Piscina, R. Sayós, N. Homs, Francesc Illas
    Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts
    Appl. Catal. B: Environ. 2020, 267, 118719
    DOI: 10.1016/j.apcatb.2020.118719
    Link: https://www.sciencedirect.com/science/article/abs/pii/S092633732030134X
  8. B. Martínez, O. Piqué, H. Prats, Francesc Viñes, Francesc Illas
    Towards understanding the role of carbon atoms on transition metal surfaces: implications for catalysis
    Appl. Surf. Sci. 2020, 513, 145765
    DOI: 10.1016/j.apsusc.2020.145765
    Link: https://www.sciencedirect.com/science/article/abs/pii/S0169433220305213
  9. J. D. Gouveia, Francesc Viñes, Francesc Illas, J. R. B. Gomes
    MXenes atomic layer stacking phase transitions and their chemical activity consequences
    Phys. Rev. Materials 2020, 4, 054003
    DOI: 10.1103/PhysRevMaterials.4.054003
    Link: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.054003
  10. I. Khalakhan, L. Vega, M. Vorokhta, T. Skála, Francesc Viñes, Y. V. Yakovlev, K. M. Neyman, I. Matolinova
    Irreversible structural dynamics on the Surface of bimetallic PtNi alloys catalyst under alternating oxidizing and reducing environments
    Appl. Catal. B: Environ. 2020, 264, 118476
    DOI: 10.1016/j.apcatb.2019.118476
    Link: https://www.sciencedirect.com/science/article/abs/pii/S0926337319312226
  11. C. Jiménez-Orozco, E. Florez, Francesc Viñes, J. A. Rodríguez, Francesc Illas
    Critical hydrogen coverage effect on the hydrogenation of ethylene catalyzed by δ-MoC (001): An ab initio thermodynamic and kinetic study.
    ACS Catal. 2020, 10, 6213-6222
    DOI: 10.1021/acscatal.0c00144
    Link: https://pubs.acs.org/doi/abs/10.1021/acscatal.0c00144
  12. J. D. Gouveia, Á. Morales-García, Francesc Viñes, J. R. B. Gomes, Francesc Illas
    Facile heterogeneously catalyzed nitrogen fixation by MXenes
    ACS Catal. 2020, 10, 5049-5056
    DOI: 10.1021/acscatal.0c00935
    Link: https://pubs.acs.org/doi/full/10.1021/acscatal.0c00935
  13. G. Di Liberto, S. Tosoni, Francesc Illas, G. Pacchioni
    Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations
    J. Chem. Phys. 2022, 152, 184704
    DOI: 10.1063/5.0007138
    Link: https://pubs.aip.org/aip/jcp/article-abstract/152/18/184704/1061918/Nature-of-SrTiO3-TiO2-anatase-heterostructure-from?redirectedFrom=fulltext
  14. Á. Morales-García, R. Valero, Francesc Illas
    Morphology of TiO2 nanoparticles as a fingerprint for the transient absorption spectra. Implications for photocatalysis
    J. Phys. Chem. C 2020, 124, 11819-11824
    DOI: 10.1021/acs.jpcc.0c02946
    Link: https://pubs.acs.org/doi/full/10.1021/acs.jpcc.0c02946
  15. M. Figueras, A. Jurado, Á. Morales-García, Francesc Viñes, Francesc Illas
    Bulk (in)stability as a possible source of surface reconstruction
    Phys. Chem. Chem. Phys. 2020, 22, 19249-19253
    DOI: 10.1039/D0CP03819A
    Link: https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03819a/unauth
  16. M. R. Ajayakumar, C. Moreno, I. Alcón, Francesc Illas, C. Rovira, J. Veciana, S. T. Bromley
    Neutral organic radical formation by chemisorption on metal surfaces
    J. Phys. Chem. Lett. 2020, 11, 3897-3904
    DOI: 10.1021/acs.jpclett.0c00269
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c00269
  17. H. Prats, H. McAloone, Francesc Viñes, Francesc Illas
    Ultra-high selectivity biogas upgrading through porous MXenes
    J. Mater. Chem. A 2020, 8, 12296-12300
    DOI: 10.1039/D0TA04522E
    Link: https://pubs.rsc.org/en/content/articlelanding/2020/ta/d0ta04522e/unauth
  18. P. Lozano-Reis, R. Sayós, J. A. Rodríguez, Francesc Illas
    Structural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface
    Phys. Chem. Chem. Phys. 2020, 22, 26145-26154
    DOI: 10.1039/D0CP04884D
    Link: https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04884d/unauth
  19. P. S. Bagus, C. Sousa, Francesc Illas
    Limitations of the equivalent core model for understanding core-level spectroccopies
    Phys. Chem. Chem. Phys. 2020, 22, 22617-22626
    DOI: 10.1039/D0CP03569F
    Link: https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03569f/unauth
  20. U. Terranova, Francesc Viñes, Nora H. de Leeuw, Francesc Illas
    Mechanisms of carbon dioxide reduction on strontium titanate perovskites
    J. Mater. Chem. A 2020, 8, 9392-9398
    DOI: 10.1039/D0TA01502D
    Link: https://pubs.rsc.org/en/content/articlelanding/2020/TA/D0TA01502D
  21. M. Figueras, R. A. Gutiérrez, H. Prats, Francesc Viñes, P. J. Ramírez, Francesc Illas, J. A. Rodríguez
    Boosting the activity of transitions metal carbides towards methane activation by nanostructuring
    Phys. Chem. Chem. Phys. 2020, 22, 7110-7118.
    DOI: 10.1039/D0CP00228C
    Link: https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp00228c/unauth
  22. J. D. Gouveia, Á. Morales-García, Francesc Viñes, Francesc Illas, J. R. B. Gomes
    MXenes as promising catalysts for water dissociation
    Appl. Catal. B: Environ. 2020, 260, 118191
    DOI: 10.1016/j.apcatb.2019.118191
    Link: https://www.sciencedirect.com/science/article/abs/pii/S0926337319309385
  23. O. Piqué, Francesc Illas, F. Calle-Vallejo
    Designing water splitting catalysts using rules of thumb: Advantages, dangers, and alternatives
    Phys. Chem. Chem. Phys. 2020, 22, 6797-6803
    DOI: 10.1039/D0CP00896F
    Link: https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp00896f/unauth
  24. R. Valero, Á. Morales-García, Francesc Illas
    Investigating the carácter of excited states in TiO2 nanoparticles from topological descriptors: Implications for photocatalysis
    Phys. Chem. Chem. Phys. 2020, 22, 3017-3029
    DOI: 10.1039/C9CP05526F
    Link: https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05526f/unauth
  25. S. Kim, P. Gamallo, Francesc Viñes, J. Y. Lee
    The nano gold rush: Graphynes as atomic sieves for coinage and Pt-group transition metals
    Appl. Surf. Sci. 2020, 499, 143927
    DOI: 10.1016/j.apsusc.2019.143927
    Link: https://www.sciencedirect.com/science/article/abs/pii/S0169433219327436

  1. S. Kamalinahad, Francesc Viñes, Pablo Gamallo
    Grazynes: Carbon-based two-dimensional composites with anisotropic properties
    J. Phys. Chem. C 2019, 123, 27140-27149
    DOI: 10.1021/acs.jpcc.9b06942
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b06942
  2. S. Olobardi, L. Vega, A. Fortunelli, M. Stener, Francesc Viñes, K. M. Neyman
    Optical properties and chemical ordering of Ag-Pt nanoalloys: A computational study
    J. Phys. Chem. C 2019, 123, 25482-25491
    DOI: 10.1021/acs.jpcc.9b07382
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b07382
  3. Francesc Viñes, O. Lamiel-García
    Approaching the quantitative description of enantioselective adsorption by the density functional theory means
    J. Phys. Chem. C 2019, 123, 11714-11722
    DOI: 10.1021/acs.jpcc.9b01463
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b01463
  4. H. Prats, S. Posada-Pérez, J. A. Rodríguez, R. Sayós, Francesc Illas
    Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts
    ACS Catal. 2019, 9, 9117-9126
    DOI: 10.1021/acscatal.9b02813
    Link: https://pubs.acs.org/doi/abs/10.1021/acscatal.9b02813
  5. Á. Morales-García, R. Valero, Francesc Illas
    Electronic properties of realistic anatase TiO2 nanoparticles from G0W0 on a gaussian and plane wave scheme
    J. Chem. Theory Comput. 2019, 15, 5024-5030
    DOI: 10.1021/acs.jctc.9b00516
    Link: https://pubs.acs.org/doi/full/10.1021/acs.jctc.9b00516
  6. C. Sousa, P. S. Bagus, Francesc Illas
    Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples
    Chem. Phys. Lett. 2019, 731, 136617
    DOI: 10.1016/j.cplett.2019.136617
    Link: https://www.sciencedirect.com/science/article/abs/pii/S0009261419305895?via%3Dihub
  7. A. M. Escatllar, Á. Morales-García, Francesc Illas, S. T. Bromley
    Efficient preparation of TiO2 nanoparticle models using interatomic potentials
    J. Chem. Phys. 2019, 150, 214305
    DOI: 10.1063/1.5095071
    Link: https://pubs.aip.org/aip/jcp/article-abstract/150/21/214305/197962/Efficient-preparation-of-TiO2-nanoparticle-models?redirectedFrom=fulltext
  8. M. Figueras, I. J. Villar-García, Francesc Viñes, C. Sousa, V. A. de la Peña O’Shea, Francesc Illas
    Correcting flaws in the assignment of nitrogen chemical environments in N-doped graphene.
    J. Phys. Chem. C 2019, 123, 11319-11327
    DOI: 10.1021/acs.jpcc.9b02554
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b02554
  9. P. S. Bagus, C. Sousa, Francesc Illas
    Differential many-body effects for initial and core ionic states: impact on XPS spectra
    Theor. Chem. Acc. 2019, 138, 61
    DOI: 10.1007/s00214-019-2450-1
    Link: https://link.springer.com/article/10.1007/s00214-019-2450-1
  10. H. Prats, R. A. Gutierrez, J. J. Piñero, Francesc Viñes, S. T. Bromley, P. J. Ramírez, J. A. Rodríguez, Francesc Illas
    Room temperatura methane capture and activation by Ni clusters supported on TiC (001): Effects of metal-carbide interactions on the cleavage of the C-H bond
    J. Am. Chem. Soc. 2019, 141, 5303-5313
    DOI: 10.1021/jacs.8b13552
    Link: https://pubs.acs.org/doi/abs/10.1021/jacs.8b13552
  11. F. Calle-Vallejo, R. F. de Morais, Francesc Illas, D. Loffreda, P. Sautet
    Affordable estimation of solvation contributions to the adsorption energies of oxygenates on metal nanoparticles
    J. Phys. Chem. C 2019, 123, 5578-5582
    DOI: 10.1021/acs.jpcc.9b01211
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b01211
  12. O. Piqué, I. Z. Koleva, Francesc Viñes, H. A. Aleksandrov, G. N. Vayssilov, Francesc Illas
    Subsurface carbon: A general feature of noble metals
    Angew. Chem. Int. Ed. 2019, 58, 1744-1748.
    DOI: 10.1002/anie.201813037
    Link: https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201813037
  13. C. Kunkel, Francesc Viñes, Francesc Illas
    Surface activity of early transition-metal oxycarbides: CO2 adsorption case study
    J. Phys. Chem. C 2019, 123, 3664-3671.
    DOI: 10.1021/acs.jpcc.8b11942
    Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b11942
  14. H. Prats, J. J. Piñero, Francesc Viñes, S. T. Bromley, R. Sayós, Francesc Illas
    Asssessing the uselfulness of transition metal carbides for hydrogenation reactions
    Chem. Commun. 2019, 55, 12797-12800
    DOI: 10.1039/C9CC06084G
    Link: https://pubs.rsc.org/en/content/articlelanding/2019/cc/c9cc06084g/unauth
  15. Á. Morales-García, M. Mayans-Llorach, Francesc Viñes, Francesc Illas
    Thickness biased capture of CO2 on carbide MXenes
    Phys. Chem. Chem. Phys. 2019, 21, 23136-23142
    DOI: 10.1039/C9CP04833B
    Link: https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp04833b/unauth
  16. José R. B. Gomes, Francesc Viñes, Francesc Illas, José L. C. Fajín
    Implicit solvent effects in the determination of Brønsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions.
    Phys. Chem. Chem. Phys. 2019, 21, 17687-17695
    DOI: 10.1039/C9CP02817J
    Link: https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp02817j/unauth
  17. L. O. Paz-Borbón, F. Buendía, I. L. Garzón, A. Posada-Amarillas, Francesc Illas, J. Li
    CeO2(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters
    Phys. Chem. Chem. Phys. 2019, 21, 15286-15296
    DOI: 10.1039/C9CP01772K
    Link: https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp01772k/unauth
  18. M. Figueras, C. Sousa, Francesc Illas
    Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions
    Phys. Chem. Chem. Phys. 2019, 21, 9399-9406
    DOI: 10.1039/C9CP01569H
    Link: https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp01569h/unauth
  19. Á. Morales-García, A. M. Escatllar, Francesc Illas, S. T. Bromley
    Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles
    Nanoscale 2019, 11, 9032-9041
    DOI: 10.1039/C9NR00812H
    Link: https://pubs.rsc.org/en/content/articlelanding/2019/nr/c9nr00812h/unauth
  20. Jorge Ontaneda, Francesc Viñes, Francesc Illas, Ricardo Grau-Crespo
    Double-well potential energy Surface in the interaction between h-BN and Ni(111)
    Phys. Chem. Chem. Phys. 2019, 21, 10888-10894
    DOI: 10.1039/C8CP07880G
    Link: https://pubs.rsc.org/en/content/articlelanding/2019/cp/c8cp07880g/unauth