Francesc Illas

Full Professor

University of Barcelona

Spain

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Articles (20)

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2024

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2023

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2023

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2023

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2023

Collaborators (5)

Ángel Morales García

Lecturer

University of Barcelona

SPAIN

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Federico Calle-Vallejo

Ikerbasque Research Associate and Visiting Professor

University of the Basque Country

SPAIN

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Marta Costa Figueiredo

Assistant Professor at Eindhoven University of Technology

Eindhoven University of Technology

NETHERLANDS

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Hector Prats Garcia

TU Wien

AUSTRIA

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Jose Rodriguez

Adjunct Professor of Chemistry

State University of New York

UNITED STATES

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Francesc Illas

Research Interests

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Articles (20)

Catalysis in the digital age: Unlocking the power of data with machine learning

Contrasting Metallic (Rh0) and Carbidic (2D-Mo2C MXene) Surfaces in Olefin Hydrogenation Provides Insights on the Origin of the Pairwise Hydrogen Addition

Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles

Atomic and Electronic Structures of Co-Doped In2O3 from Experiment and Theory

On the Capabilities of Transition Metal Carbides for Carbon Capture and Utilization Technologies

MXenes as Electrocatalysts for the CO2 Reduction Reaction: Recent Advances and Future Challenges

Electrostatic Gating of Phosphorene Polymorphs

Comprehensive Density Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley–Rideal Reactions

Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures

Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors

Minimum conditions for accurate modeling of urea production via co-electrolysis

Limitations of free energy diagrams to predict the catalytic activity: The reverse water gas shift reaction catalyzed by Ni/TiC

C1 Chemistry on Metal Carbide Nanoparticles: Boosting the Conversion of CO2 and CH4

Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review

Machine Learning-Driven Discovery of Key Descriptors for CO2 Activation over Two-Dimensional Transition Metal Carbides and Nitrides

Evaluating Adsorbate–Solvent Interactions: Are Dispersion Corrections Necessary?

Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices

Ethylene Hydrogenation Molecular Mechanism on MoCy Nanoparticles

Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models

Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System

Collaborators (5)

Ángel Morales García

Federico Calle-Vallejo

Marta Costa Figueiredo

Hector Prats Garcia

Jose Rodriguez

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