Chemistry

Listando 76 trabajos del autor/autora 38

Lista de trabajos en el área Chemistry

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Article Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk Vines, Francesc; Lamiel-Garcia, Oriol; Illas, Francesc; Bromley, Stefan T. NANOSCALE 2040-3364 (2017) DOI / 10.1039/c7nr02818k Green accepted, Hybrid

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Article Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes Garcia-Romeral, Nestor; Keyhanian, Masoomeh; Morales-Garcia, Angel; Illas, Francesc NANOSCALE ADVANCES 2516-0230 (2021) DOI / 10.1039/d0na01033b Gold DOAJ

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Article Properties of Single Oxygen Vacancies on a Realistic (TiO2)(84) Nanoparticle: A Challenge for Density Functionals Morales-Garcia, Angel; Lamiel-Garcia, Oriol; Valero, Rosendo; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2018) DOI / 10.1021/acs.jpcc.7b11269

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Article MXenes: New Horizons in Catalysis Morales-Garcia, Angel; Calle-Vallejo, Federico; Illas, Francesc ACS CATALYSIS 2155-5435 (2020) DOI / 10.1021/acscatal.0c03106

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Article When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations Lamiel-Garcia, Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan T.; Illas, Francesc JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2017) DOI / 10.1021/acs.jctc.7b00085 Green accepted

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Article 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, Hector; Gutierrez, Ramon A.; Jose Pinero, Juan; Vines, Francesc; Bromley, Stefan T.; Ramirez, Pedro J.; Rodriguez, Jose A.; Illas, Francesc JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2019) DOI / 10.1021/jacs.8b13552 Green accepted, Green submitted

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Article Structural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface Lozano-Reis, Pablo; Sayos, Ramon; Rodriguez, Jose A.; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp04884d

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Review Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion Morales-Garcia, Angel; Vines, Francesc; Gomes, Jose R. B.; Illas, Francesc WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 1759-0876 (2021) DOI / 10.1002/wcms.1530

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Article Calix[n]arene-based polyradicals: enhancing ferromagnetism by avoiding edge effects Reta, Daniel; Moreira, Iberio de P. R.; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2017) DOI / 10.1039/c7cp04145d Hybrid, Green submitted

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Article Importance of the gas-phase error correction for O2 when using DFT to model the oxygen reduction and evolution reactions Sargeant, Elizabeth; Illas, Francesc; Rodriguez, Paramaconi; Calle-Vallejo, Federico JOURNAL OF ELECTROANALYTICAL CHEMISTRY 1572-6657 (2021) DOI / 10.1016/j.jelechem.2021.115178

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Article Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts Pajares, Arturo; Prats, Hector; Romero, Alexandre; Vines, Francesc; Ramirez de la Piscina, Pilar; Sayos, Ramon; Homs, Narcis; Illas, Francesc APPLIED CATALYSIS B-ENVIRONMENTAL 0926-3373 (2020) DOI / 10.1016/j.apcatb.2020.118719

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Article Assigning XPS features in B,N-doped graphene: input from ab initio quantum chemical calculations Costa, Ramon; Morales-Garcia, Angel; Figueras, Marc; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2021) DOI / 10.1039/d0cp05361a

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Article Understanding the nature and location of hydroxyl groups on hydrated titania nanoparticles Mino, Lorenzo; Morales-Garcia, Angel; Bromley, Stefan T.; Illas, Francesc NANOSCALE 2040-3364 (2021) DOI / 10.1039/d1nr00610j

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Article Subsurface Carbon: A General Feature of Noble Metals Pique, Oriol; Koleva, Iskra Z.; Vines, Francesc; Aleksandrov, Hristiyan A.; Vayssilov, Georgi N.; Illas, Francesc ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2019) DOI / 10.1002/anie.201813037 Green published, Hybrid, Green submitted

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Article y Predicting the Effect of Dopants on CO2 Adsorption in Transition Metal Carbides: Case Study on TiC (001) Lopez, Marti; Vines, Francesc; Nolan, Michael; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2020) DOI / 10.1021/acs.jpcc.0c03893 Green submitted

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Article Electronic Properties of Realistic Anatase TiO2 Nanoparticles from G(0)W(0) Calculations on a Gaussian and Plane Waves Scheme Morales-Garcia, Angel; Valero, Rosendo; Illas, Francesc JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2019) DOI / 10.1021/acs.jctc.9b00516 Green accepted

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Article Carbon Capture and Usage by MXenes Morales-Salvador, Raul; Gouveia, Jose D.; Morales-Garcia, Angel; Vines, Francesc; Gomes, Jose R. B.; Illas, Francesc ACS CATALYSIS 2155-5435 (2021) DOI / 10.1021/acscatal.1c02663

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Article Neutral Organic Radical Formation by Chemisorption on Metal Surfaces Ajayakumar, M. R.; Moreno, Cesar; Alcon, Isaac; Illas, Francesc; Rovira, Concepcio; Veciana, Jaume; Bromley, Stefan T.; Mugarza, Aitor; Mas-Torrent, Marta JOURNAL OF PHYSICAL CHEMISTRY LETTERS 1948-7185 (2020) DOI / 10.1021/acs.jpclett.0c00269 Green accepted

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Article Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure effects Jurado, Anabel; Ibarra, Kevin; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc CHEMPHYSCHEM 1439-4235 (2021) DOI / 10.1002/cphc.202100600 Hybrid

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Article Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation Morales-Salvador, Raul; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp02746c Green submitted, Green accepted

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Article Double-well potential energy surface in the interaction between h-BN and Ni(111) Ontaneda, Jorge; Vines, Francesc; Illas, Francesc; Grau-Crespo, Ricardo PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c8cp07880g Green accepted

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Article CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study Posada-Perez, Sergio; Santos-Carballal, David; Terranova, Umberto; Roldan, Alberto; Illas, Francesc; de Leeuw, Nora H. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp03430c Hybrid, Green submitted, Green accepted, Green published

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Article On the use of DFT plus U to describe the electronic structure of TiO2 nanoparticles: (TiO2)(35) as a case study Morales-Garcia, Angel; Rhatigan, Stephen; Nolan, Michael; Illas, Francesc JOURNAL OF CHEMICAL PHYSICS 0021-9606 (2020) DOI / 10.1063/5.0012271 Green submitted

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Article Boosting the activity of transition metal carbides towards methane activation by nanostructuring Figueras, Marc; Gutierrez, Ramon A.; Prats, Hector; Vines, Francesc; Ramirez, Pedro J.; Illas, Francesc; Rodriguez, Jose A. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp00228c Green submitted, Green accepted

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Article Thermodynamics and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes: Relevance to Heterogeneously Catalyzed Hydrogenation Reactions Lopez, Marti; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc ACS CATALYSIS 2155-5435 (2021) DOI / 10.1021/acscatal.1c03150

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Article The Ti2CO2 MXene as a nucleobase 2D sensor: A first-principles study Gouveia, Jose D.; Novell-Leruth, Gerard; Vin, Francesc; Illas, Francesc; Gomes, Jose R. B. APPLIED SURFACE SCIENCE 0169-4332 (2021) DOI / 10.1016/j.apsusc.2021.148946

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Article Size and Stoichiometry Effects on the Reactivity of MoCy Nanoparticles toward Ethylene Jimenez-Orozco, Carlos; Figueras, Marc; Florez, Elizabeth; Vines, Francesc; Rodriguez, Jose A.; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2021) DOI / 10.1021/acs.jpcc.0c10689

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Article Towards understanding the role of carbon atoms on transition metal surfaces: Implications for catalysis Martinez, Biel; Pique, Oriol; Prats, Hector; Vines, Francesc; Illas, Francesc APPLIED SURFACE SCIENCE 0169-4332 (2020) DOI / 10.1016/j.apsusc.2020.145765

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Article Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties Vega, Lorena; Ruvireta, Judit; Vines, Francesc; Illas, Francesc JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2018) DOI / 10.1021/acs.jctc.7b01047 Green accepted

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Article Assessing the Activity of Ni Clusters Supported on TiC(001) toward CO2 and H-2 Dissociation Lozano-Reis, Pablo; Prats, Hector; Sayos, Ramon; Rodriguez, Jose A.; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2021) DOI / 10.1021/acs.jpcc.1c03219

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Article Orbitals Permit the Interpretation of Core-Level Spectroscopies in Terms of Chemistry Bagus, Paul S.; Illas, Francesc CATALYSIS LETTERS 1011-372X (2020) DOI / 10.1007/s10562-020-03169-0

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Article Adsorption and dissociation of molecular hydrogen on orthorhombic beta-Mo2C and cubic delta-MoC (001) surfaces Posada-Perez, Sergio; Vines, Francesc; Valero, Rosendo; Rodriguez, Jose A.; Illas, Francesc SURFACE SCIENCE 0039-6028 (2017) DOI / 10.1016/j.susc.2016.10.001 Bronze, Green accepted, Green submitted

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Article MXenes as promising catalysts for water dissociation Gouveia, Jose D.; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc; Gomes, Jose R. B. APPLIED CATALYSIS B-ENVIRONMENTAL 0926-3373 (2020) DOI / 10.1016/j.apcatb.2019.118191 Green accepted, Green published

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Article Critical Hydrogen Coverage Effect on the Hydrogenation of Ethylene Catalyzed by delta-MoC(001): An Ab Initio Thermodynamic and Kinetic Study Jimenez-Orozco, Carlos; Florez, Elizabeth; Vines, Francesc; Rodriguez, Jose A.; Illas, Francesc ACS CATALYSIS 2155-5435 (2020) DOI / 10.1021/acscatal.0c00144

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Article Assessing GW Approaches for Predicting Core Level Binding Energies van Setten, Michiel J.; Costa, Ramon; Vines, Francesc; Illas, Francesc JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2018) DOI / 10.1021/acs.jctc.7b01192 Green accepted

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Article Tuning the Interfacial Energetics in WO3/WO3 and WO3/TiO2 Heterojunctions by Nanostructure Morphological Engineering Diez-Cabanes, Valentin; Morales-Garcia, Aprimengel; Illas, Francesc; Pastore, Mariachiara JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021) DOI / 10.1021/acs.jpclett.1c03227

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Article Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles Calle-Vallejo, Federico; de Morais, Rodrigo F.; Illas, Francesc; Loffreda, David; Sautet, Philippe JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2019) DOI / 10.1021/acs.jpcc.9b01211 Green submitted

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Article Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches Diez-Cabanes, Valentin; Morales-Garcia, Angel; Illas, Francesc; Pastore, Mariachiara JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2021) DOI / 10.1021/acs.jctc.1c00293 Green submitted

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Article Morphology of TiO2 Nanoparticles as a Fingerprint for the Transient Absorption Spectra: Implications for Photocatalysis Morales-Garcia, Angel; Valero, Rosendo; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2020) DOI / 10.1021/acs.jpcc.0c02946 Green accepted

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Article General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis Prats, Hector; Illas, Francesc; Sayos, Ramon INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 0020-7608 (2018) DOI / 10.1002/qua.25518 Green accepted, Bronze

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Article Thickness biased capture of CO2 on carbide MXenes Morales-Garcia, Angel; Mayans-Llorach, Marc; Vines, Francesc; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c9cp04833b Green accepted

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Article Interaction of First Row Transition Metals with M2C (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) MXenes: A Quest for Single-Atom Catalysts Oschinski, Hedda; Morales-Garcia, Angel; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2021) DOI / 10.1021/acs.jpcc.0c10877

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Article Tuning transition metal carbide activity by surface metal alloying: a case study on CO2 capture and activation Lopez, Marti; Broderick, Luke; Carey, John J.; Vines, Francesc; Nolan, Michael; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp03648a Green accepted, Green submitted

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Article Surface Activity of Early Transition-Metal Oxycarbides: CO2 Adsorption Case Study Kunkel, Christian; Vines, Francesc; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2019) DOI / 10.1021/acs.jpcc.8b11942 Green accepted

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Article Reduction of Hydrogenated ZrO2 Nanoparticles by Water Desorption Puigdollers, Antonio Ruiz; Illas, Francesc; Pacchioni, Gianfranco ACS OMEGA 2470-1343 (2017) DOI / 10.1021/acsomega.7b00799 Bronze, Green published

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Article Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis Valero, Rosendo; Morales-Garcia, Angel; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/c9cp05526f Green accepted

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Article Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles Morales-Garcia, Angel; Macia Escatllar, Antoni; Illas, Francesc; Bromley, Stefan T. NANOSCALE 2040-3364 (2019) DOI / 10.1039/c9nr00812h Green accepted

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Article Ultra-high selectivity biogas upgrading through porous MXenes Prats, Hector; McAloone, Hannah; Vines, Francesc; Illas, Francesc JOURNAL OF MATERIALS CHEMISTRY A 2050-7488 (2020) DOI / 10.1039/d0ta04522e Green accepted

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Article Multiscale Study of the Mechanism of Catalytic CO2 Hydrogenation: Role of the Ni(111) Facets Lozano-Reis, Pablo; Prats, Hector; Gamallo, Pablo; Illas, Francesc; Sayos, Ramon ACS CATALYSIS 2155-5435 (2020) DOI / 10.1021/acscatal.0c01599

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Article Performance of the G(0)W(0) Method in Predicting the Electronic Gap of TiO2 Nanoparticles Morales-Garcia, Angel; Valero, Rosendo; Illas, Francesc JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2017) DOI / 10.1021/acs.jctc.7b00308 Green accepted

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Article CO2 abatement using two-dimensional MXene carbides Morales-Garcia, Angel; Fernandez-Fernandez, Adrian; Vines, Francesc; Illas, Francesc JOURNAL OF MATERIALS CHEMISTRY A 2050-7488 (2018) DOI / 10.1039/c7ta11379j Green accepted

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Article Bulk (in)stability as a possible source of surface reconstruction Figueras, Marc; Jurado, Anabel; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp03819a

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Article Limitations of the equivalent core model for understanding core-level spectroscopies Bagus, Paul S.; Sousa, Carmen; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp03569f

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Article Efficient preparation of TiO2 nanoparticle models using interatomic potentials Macia Escatllar, Antoni; Morales-Garcia, Angel; Illas, Francesc; Bromley, Stefan T. JOURNAL OF CHEMICAL PHYSICS 0021-9606 (2019) DOI / 10.1063/1.5095071

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Article Influence of NO and (NO)(2) adsorption on the properties of Fe-N4 porphyrin-like graphene sheets Ashori, Elham; Nazari, Fariba; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2017) DOI / 10.1039/c6cp07898b

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Article Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis Valero, Rosendo; Morales-Garcia, Angel; Illas, Francesc JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2018) DOI / 10.1021/acs.jctc.8b00651 Green accepted

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Article CeO2(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters Oliver Paz-Borbon, Lauro; Buendia, Fernando; Garzon, Ignacio L.; Posada-Amarillas, Alvaro; Illas, Francesc; Li, Jun PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c9cp01772k

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Article Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives Pique, Oriol; Illas, Francesc; Calle-Vallejo, Federico PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp00896f

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Article Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations Di Liberto, Giovanni; Tosoni, Sergio; Illas, Francesc; Pacchioni, Gianfranco JOURNAL OF CHEMICAL PHYSICS 0021-9606 (2020) DOI / 10.1063/5.0007138