Francesc Illas

ResearcherID Loop profile Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 89

Top Venues

ACS applied materials & interfaces

Journal of chemical theory and computation

The journal of physical chemistry. C, Nanomaterials and interfaces

Physical chemistry chemical physics : PCCP

Universitat de Barcelona

Universitat de Barcelona (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Universitat de Barcelona

Spain

Full Professor :: Ciència de Materials i Química Física & IQTCUB

Education History

Universitat de Barcelona

Spain

PHD :: Química Física

Publications

Maria Voccia, Samadhan Kapse, Rocío Sayago, Natividad Gómez-Cerezo, Marcos Fernandez-Garcia, Anna Kubacka, Francesc Viñes, Francesc Illas
Atomic and Electronic Structures of Co-Doped In 2 O 3 from Experiment and Theory. ACS applied materials & interfaces (2024)
Carmen Sousa, Paul S Bagus, Francesc Illas
Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors. The journal of physical chemistry. A 128 (5) (2024)
Ling Meng, Ekaterina V Pokochueva, Zixuan Chen, Alexey Fedorov, Francesc Viñes, Francesc Illas, Igor V Koptyug
Contrasting Metallic (Rh 0 ) and Carbidic (2D-Mo 2 C MXene) Surfaces in Olefin Hydrogenation Provides Insights on the Origin of the Pairwise Hydrogen Addition. ACS catalysis 14 (16) (2024)
Miguel Recio-Poo, Ángel Morales-García, Francesc Illas, Stefan T Bromley
Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles. The journal of physical chemistry letters 15 (32) (2024)
Fereshteh Mahmoodpouri Malayee, Robabeh Bagheri, Fariba Nazari, Francesc Illas
Electrostatic Gating of Phosphorene Polymorphs. The journal of physical chemistry. C, Nanomaterials and interfaces 128 (7) (2024)
Maria Voccia, Samadhan Kapse, Rocío Sayago, Natividad Gómez-Cerezo, Marcos Fernandez-Garcia, Anna Kubacka, Francesc Viñes, Francesc Illas
Atomic and Electronic Structures of Co-Doped In 2 O 3 from Experiment and Theory. ACS applied materials & interfaces 16 (23) (2024)
Fereshteh Mahmoodpouri Malayee, Robabeh Bagheri, Fariba Nazari, Francesc Illas
Electrostatic Gating of Phosphorene Polymorphs. The journal of physical chemistry. C, Nanomaterials and interfaces 128 (7) (2024)
Miguel Recio-Poo, Ángel Morales-García, Francesc Illas, Stefan T Bromley
Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles. The journal of physical chemistry letters (2024)
Carmen Sousa, Paul S Bagus, Francesc Illas
Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors. The journal of physical chemistry. A 128 (5) (2024)
Rosendo Valero, Ángel Morales-García, Francesc Illas
Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures. The journal of physical chemistry. C, Nanomaterials and interfaces 128 (6) (2024)
Ling Meng, Ekaterina V Pokochueva, Zixuan Chen, Alexey Fedorov, Francesc Viñes, Francesc Illas, Igor V Koptyug
Contrasting Metallic (Rh 0 ) and Carbidic (2D-Mo 2 C MXene) Surfaces in Olefin Hydrogenation Provides Insights on the Origin of the Pairwise Hydrogen Addition. ACS catalysis 14 (16) (2024)
Miguel Recio-Poo, Ángel Morales-García, Francesc Illas, Stefan T Bromley
Tuning electronic levels in photoactive hydroxylated titania nanosystems: combining the ligand dipole effect and quantum confinement. Nanoscale (2024)
Carmen Sousa, Paul S Bagus, Francesc Illas
Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors. The journal of physical chemistry. A 128 (5) (2024)
Pablo Lozano-Reis, Pablo Gamallo, Ramon Sayós, Francesc Illas
Comprehensive Density Functional and Kinetic Monte Carlo Study of CO 2 Hydrogenation on a Well-Defined Ni/CeO 2 Model Catalyst: Role of Eley-Rideal Reactions. ACS catalysis 14 (4) (2024)
Miguel Recio-Poo, Ángel Morales-García, Francesc Illas, Stefan T Bromley
Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles. The journal of physical chemistry letters 15 (32) (2024)
Maria Voccia, Samadhan Kapse, Rocío Sayago, Natividad Gómez-Cerezo, Marcos Fernandez-Garcia, Anna Kubacka, Francesc Viñes, Francesc Illas
Atomic and Electronic Structures of Co-Doped In 2 O 3 from Experiment and Theory. ACS applied materials & interfaces 16 (23) (2024)
Pablo Lozano-Reis, Pablo Gamallo, Ramon Sayós, Francesc Illas
Comprehensive Density Functional and Kinetic Monte Carlo Study of CO 2 Hydrogenation on a Well-Defined Ni/CeO 2 Model Catalyst: Role of Eley-Rideal Reactions. ACS catalysis 14 (4) (2024)
Maria Voccia, Samadhan Kapse, Rocío Sayago, Natividad Gómez-Cerezo, Marcos Fernandez-Garcia, Anna Kubacka, Francesc Viñes, Francesc Illas
Atomic and Electronic Structures of Co-Doped In 2 O 3 from Experiment and Theory. ACS applied materials & interfaces 16 (23) (2024)
Hector Prats, Arturo Pajares, Francesc Viñes, Pilar Ramírez de la Piscina, Ramon Sayós, Narcís Homs, Francesc Illas
On the Capabilities of Transition Metal Carbides for Carbon Capture and Utilization Technologies. ACS applied materials & interfaces 16 (22) (2024)
Miguel Recio-Poo, Ángel Morales-García, Francesc Illas, Stefan T Bromley
Tuning electronic levels in photoactive hydroxylated titania nanosystems: combining the ligand dipole effect and quantum confinement. Nanoscale 16 (18) (2024)
Hector Prats, Arturo Pajares, Francesc Viñes, Pilar Ramírez de la Piscina, Ramon Sayós, Narcís Homs, Francesc Illas
On the Capabilities of Transition Metal Carbides for Carbon Capture and Utilization Technologies. ACS applied materials & interfaces 16 (22) (2024)
Miguel Recio-Poo, Ángel Morales-García, Francesc Illas, Stefan T Bromley
Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles. The journal of physical chemistry letters 15 (32) (2024)
Rosendo Valero, Ángel Morales-García, Francesc Illas
Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures. The journal of physical chemistry. C, Nanomaterials and interfaces 128 (6) (2024)
Carmen Sousa, Paul S Bagus, Francesc Illas
Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors. The journal of physical chemistry. A (2024)
Hector Prats, Arturo Pajares, Francesc Viñes, Pilar Ramírez de la Piscina, Ramon Sayós, Narcís Homs, Francesc Illas
On the Capabilities of Transition Metal Carbides for Carbon Capture and Utilization Technologies. ACS applied materials & interfaces 16 (22) (2024)
Hector Prats, Arturo Pajares, Francesc Viñes, Pilar Ramírez de la Piscina, Ramon Sayós, Narcís Homs, Francesc Illas
On the Capabilities of Transition Metal Carbides for Carbon Capture and Utilization Technologies. ACS applied materials & interfaces (2024)
Masoomeh Keyhanian, Néstor García-Romeral, Ángel Morales-García, Francesc Viñes, Francesc Illas
First principles modeling of composites involving TiO 2 clusters supported on M 2 C MXenes. Physical chemistry chemical physics : PCCP (2024)
Eleonora Romeo, María Fernanda Lezana-Muralles, Francesc Illas, Federico Calle-Vallejo
Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices. ACS applied materials & interfaces 15 (18) (2023)
Fatemeh Arab, Fariba Nazari, Francesc Illas
Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System. Journal of chemical theory and computation 19 (4) (2023)
Miguel Recio-Poo, Ángel Morales-García, Francesc Illas, Stefan T Bromley
Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO 2 nanoparticles. Nanoscale 15 (10) (2023)
Néstor García-Romeral, Ángel Morales-García, Francesc Viñes, Iberio de P R Moreira, Francesc Illas
Theoretical Analysis of Magnetic Coupling in the Ti 2 C Bare MXene. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (7) (2023)
Fatemeh Arab, Fariba Nazari, Francesc Illas
Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System. Journal of chemical theory and computation (2023)
Fatemeh Arab, Fariba Nazari, Francesc Illas
Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System. Journal of chemical theory and computation 19 (4) (2023)
Néstor García-Romeral, Ángel Morales-García, Francesc Viñes, Iberio de P R Moreira, Francesc Illas
The nature of the electronic ground state of M 2 C (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes. Physical chemistry chemical physics : PCCP (2023)
Junsic Cho, Taejung Lim, Haesol Kim, Ling Meng, Jinjong Kim, Seunghoon Lee, Jong Hoon Lee, Gwan Yeong Jung, Kug-Seung Lee, Francesc Viñes, Francesc Illas, Kai S Exner, Sang Hoon Joo, Chang Hyuck Choi
Importance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysis. Nature communications 14 (1) (2023)
Eleonora Romeo, María Fernanda Lezana-Muralles, Francesc Illas, Federico Calle-Vallejo
Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices. ACS applied materials & interfaces (2023)
Eleonora Romeo, María Fernanda Lezana-Muralles, Francesc Illas, Federico Calle-Vallejo
Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices. ACS applied materials & interfaces 15 (18) (2023)
Ángel Morales-García, Francesc Viñes, Carmen Sousa, Francesc Illas
Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models. The journal of physical chemistry letters (2023)
Miguel Recio-Poo, Ángel Morales-García, Francesc Illas, Stefan T Bromley
Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO 2 nanoparticles. Nanoscale (2023)
Fatemeh Arab, Fariba Nazari, Francesc Illas
Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System. Journal of chemical theory and computation 19 (4) (2023)
B Moses Abraham, Oriol Piqué, Mohd Aamir Khan, Francesc Viñes, Francesc Illas, Jayant Kumar Singh
Machine Learning-Driven Discovery of Key Descriptors for CO 2 Activation over Two-Dimensional Transition Metal Carbides and Nitrides. ACS applied materials & interfaces (2023)
Néstor García-Romeral, Ángel Morales-García, Francesc Viñes, Iberio de P R Moreira, Francesc Illas
Theoretical Analysis of Magnetic Coupling in the Ti 2 C Bare MXene. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (7) (2023)
Eleonora Romeo, María Fernanda Lezana-Muralles, Francesc Illas, Federico Calle-Vallejo
Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices. ACS applied materials & interfaces 15 (18) (2023)
Eleonora Romeo, Francesc Illas, Federico Calle-Vallejo
Evaluating Adsorbate-Solvent Interactions: Are Dispersion Corrections Necessary? The journal of physical chemistry. C, Nanomaterials and interfaces 127 (21) (2023)
Ricardo Urrego-Ortiz, Santiago Builes, Francesc Illas, Stefan T Bromley, Marta Costa Figueiredo, Federico Calle-Vallejo
Minimum conditions for accurate modeling of urea production via co-electrolysis. Communications chemistry 6 (1) (2023)
Néstor García-Romeral, Ángel Morales-García, Francesc Viñes, Iberio de P R Moreira, Francesc Illas
How does thickness affect magnetic coupling in Ti-based MXenes. Physical chemistry chemical physics : PCCP (2023)
Eleonora Romeo, Francesc Illas, Federico Calle-Vallejo
A general but still unknown characteristic of active oxygen evolution electrocatalysts. Chemical science 14 (13) (2023)
Miguel Recio-Poo, Ángel Morales-García, Francesc Illas, Stefan T Bromley
Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO 2 nanoparticles. Nanoscale 15 (10) (2023)
Elena R Remesal, Ángel Morales-García, Francesc Illas
Role of N Doping in the Reduction of Titania Nanostructures. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (40) (2023)
Eleonora Romeo, María Fernanda Lezana-Muralles, Francesc Illas, Federico Calle-Vallejo
Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices. ACS applied materials & interfaces 15 (18) (2023)
Aliaksei Mazheika, Yang-Gang Wang, Rosendo Valero, Francesc Viñes, Francesc Illas, Luca M Ghiringhelli, Sergey V Levchenko, Matthias Scheffler
Artificial-intelligence-driven discovery of catalyst genes with application to CO 2 activation on semiconductor oxides. Nature communications 13 (1) (2022)
Fabrizio Silveri, Matthew G Quesne, Francesc Viñes, Francesc Illas, C Richard A Catlow, Nora H De Leeuw
Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study. The journal of physical chemistry. C, Nanomaterials and interfaces 126 (11) (2022)
Carlos Jimenez-Orozco, Marc Figueras, Elizabeth Flórez, Francesc Viñes, José A Rodríguez, Francesc Illas
Effect of nanostructuring on the interaction of CO 2 with molybdenum carbide nanoparticles. Physical chemistry chemical physics : PCCP 24 (27) (2022)
José D Gouveia, Ángel Morales-García, Francesc Viñes, José R B Gomes, Francesc Illas
MXenes à la Carte : Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers. ACS nano 16 (8) (2022)
Oriol Piqué, Iskra Z Koleva, Albert Bruix, Francesc Viñes, Hristiyan A Aleksandrov, Georgi N Vayssilov, Francesc Illas
Charting the Atomic C Interaction with Transition Metal Surfaces. ACS catalysis 12 (15) (2022)
Oriol Piqué, Iskra Z Koleva, Albert Bruix, Francesc Viñes, Hristiyan A Aleksandrov, Georgi N Vayssilov, Francesc Illas
Charting the Atomic C Interaction with Transition Metal Surfaces. ACS catalysis 12 (15) (2022)
Bipasa Samanta, Ángel Morales-García, Francesc Illas, Nicolae Goga, Juan Antonio Anta, Sofia Calero, Anja Bieberle-Hütter, Florian Libisch, Ana Belén Muñoz-García, Michele Pavone, Maytal Caspary Toroker
Challenges of modeling nanostructured materials for photocatalytic water splitting. Chemical Society reviews 51 (9) (2022)
Paul S Bagus, Carmen Sousa, Francesc Illas
XPS binding energy shifts as a function of bond distances: a case study of CO. Journal of physics. Condensed matter : an Institute of Physics journal 34 (15) (2022)
Valentin Diez-Cabanes, Ángel Morales-García, Francesc Illas, Mariachiara Pastore
Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches. Journal of chemical theory and computation 17 (6) (2021)
Daniel Dolz, Ángel Morales-García, Francesc Viñes, Francesc Illas
Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity. Nanomaterials (Basel, Switzerland) 11 (1) (2021)
Néstor García-Romeral, Masoomeh Keyhanian, Ángel Morales-García, Francesc Illas
Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes. Nanoscale advances 3 (10) (2021)
Anabel Jurado, Ángel Morales-García, Francesc Viñes, Francesc Illas
Identifying the Atomic Layer Stacking of Mo 2 C MXene by Probe Molecule Adsorption. The journal of physical chemistry. C, Nanomaterials and interfaces 125 (48) (2021)
Valentin Diez Cabanes, Ángel Morales-García, Francesc Illas, Mariachiara Pastore
Tuning the Interfacial Energetics in WO3/WO3 and WO3/TiO2 Heterojunctions by Nanostructure Morphological Engineering. The journal of physical chemistry letters 12 (47) (2021)
Anabel Jurado, Kevin Ibarra, Ángel Morales-García, Francesc Viñes, Francesc Illas
Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure effects. Chemphyschem : a European journal of chemical physics and physical chemistry 22 (23) (2021)
Marc Figueras, Ramón A Gutiérrez, Francesc Viñes, Pedro J Ramírez, José A Rodríguez, Francesc Illas
Supported Molybdenum Carbide Nanoparticles as Hot Hydrogen Reservoirs for Catalytic Applications. The journal of physical chemistry letters 11 (19) (2020)
José D Gouveia, Gerard Novell-Leruth, Pedro M L S Reis, Francesc Viñes, Francesc Illas, José R B Gomes
First-Principles Calculations on the Adsorption Behavior of Amino Acids on a Titanium Carbide MXene. ACS applied bio materials 3 (9) (2020)
Rosendo Valero, Ángel Morales-García, Francesc Illas
Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis. Physical chemistry chemical physics : PCCP 22 (5) (2020)
M R Ajayakumar, César Moreno, Isaac Alcón, Francesc Illas, Concepció Rovira, Jaume Veciana, Stefan T Bromley, Aitor Mugarza, Marta Mas-Torrent
Neutral Organic Radical Formation by Chemisorption on Metal Surfaces. The journal of physical chemistry letters 11 (10) (2020)
Ángel Morales-García, Rosendo Valero, Francesc Illas
Electronic Properties of Realistic Anatase TiO2 Nanoparticles from G0W0 Calculations on a Gaussian and Plane Waves Scheme. Journal of chemical theory and computation 15 (9) (2019)
Hèctor Prats, Ramón A Gutiérrez, Juan José Piñero, Francesc Viñes, Stefan T Bromley, Pedro J Ramírez, José A Rodríguez, Francesc Illas
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. Journal of the American Chemical Society 141 (13) (2019)
Oriol Piqué, Iskra Z Koleva, Francesc Viñes, Hristiyan A Aleksandrov, Georgi N Vayssilov, Francesc Illas
Subsurface Carbon: A General Feature of Noble Metals. Angewandte Chemie (International ed. in English) 58 (6) (2019)
Hector Prats, Juan José Piñero, Francesc Viñes, Stefan T Bromley, Ramon Sayós, Francesc Illas
Assessing the usefulness of transition metal carbides for hydrogenation reactions. Chemical communications (Cambridge, England) 55 (85) (2019)
Francesc Viñes, Carmen Sousa, Francesc Illas
On the prediction of core level binding energies in molecules, surfaces and solids. Physical chemistry chemical physics : PCCP 20 (13) (2018)
João P Prates Ramalho, Francesc Illas, José R B Gomes
Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study. Physical chemistry chemical physics : PCCP 19 (3) (2018)
Michiel J van Setten, Ramon Costa, Francesc Viñes, Francesc Illas
Assessing GW Approaches for Predicting Core Level Binding Energies. Journal of chemical theory and computation 14 (2) (2018)
Daniel Reta, Iberio de P R Moreira, Francesc Illas
Calix[n]arene-based polyradicals: enhancing ferromagnetism by avoiding edge effects. Physical chemistry chemical physics : PCCP 19 (35) (2018)
Ramon Costa, Daniel Reta, Iberio de P R Moreira, Francesc Illas
Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes. The journal of physical chemistry. A 122 (13) (2018)
Rosendo Valero, Ángel Morales-García, Francesc Illas
Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis. Journal of chemical theory and computation 14 (8) (2018)
Oriol Lamiel-Garcia, Andi Cuko, Monica Calatayud, Francesc Illas, Stefan T Bromley
Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals. Nanoscale 9 (3) (2018)
Elham Ashori, Fariba Nazari, Francesc Illas
Influence of NO and (NO)2 adsorption on the properties of Fe-N4 porphyrin-like graphene sheets. Physical chemistry chemical physics : PCCP 19 (4) (2018)
Moein Goodarzi, Fariba Nazari, Francesc Illas
Electronic and structural properties of Lin @Be2 B8 (n = 1-14) and Lin @Be2 B36 (n = 1-21) nanoflakes shed light on possible anode materials for Li-based batteries. Journal of computational chemistry 39 (22) (2018)
Noèlia Pueyo Bellafont, Eugene S Ilton, Carmen Sousa, Francesc Illas
Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case. The Journal of chemical physics 147 (2) (2018)
Sergio Posada-Pérez, David Santos-Carballal, Umberto Terranova, Alberto Roldan, Francesc Illas, Nora H De Leeuw
CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study. Physical chemistry chemical physics : PCCP 20 (31) (2018)
Oriol Lamiel-Garcia, Kyoung Chul Ko, Jin Yong Lee, Stefan T Bromley, Francesc Illas
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. Journal of chemical theory and computation 13 (4) (2017)
Kyoung Chul Ko, Stefan T Bromley, Jin Yong Lee, Francesc Illas
Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis. The journal of physical chemistry letters 8 (22) (2017)
Daeheum Cho, Kyoung Chul Ko, Oriol Lamiel-García, Stefan T Bromley, Jin Yong Lee, Francesc Illas
Correction to Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles. Journal of chemical theory and computation 13 (11) (2017)
Ángel Morales-García, Rosendo Valero, Francesc Illas
Performance of the G0W0 Method in Predicting the Electronic Gap of TiO2 Nanoparticles. Journal of chemical theory and computation 13 (8) (2017)
Francesc Viñes, Gerasimos Konstantatos, Francesc Illas
Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle Morphology. The journal of physical chemistry. B 122 (2) (2017)
Lorena Vega, Judit Ruvireta, Francesc Viñes, Francesc Illas
Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties. Journal of chemical theory and computation 14 (1) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Francesc Illas