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Illas, Francesc
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1

Computationally screening non-precious single atom catalyst..:

Shaldehi, Tahereh Jangjooye ; Meng, Ling ; Rowshanzamir, Soosan...
Catalysis Today.  431 (2024)  - p. 114560 , 2024
Link: https://doi.org/10.1016/..
 
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2

Understanding the Chemical Bond in Semiconductor/MXene Comp..:

García‐Romeral, Néstor ; Keyhanian, Masoomeh ; Morales‐García, Ángel..
Chemistry – A European Journal.  30 (2024)  19 - p. , 2024
Link: https://doi.org/10.1002/..
 
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3

Gas-phase errors in computational electrocatalysis: a revie:

Urrego-Ortiz, Ricardo ; Builes, Santiago ; Illas, Francesc.
EES Catalysis.  2 (2024)  1 - p. 157-179 , 2024
Link: https://doi.org/10.1039/..
 
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4

Theoretical Prediction of Core-Level Binding Energies: Anal..:

Sousa, Carmen ; Bagus, Paul S. ; Illas, Francesc
The Journal of Physical Chemistry A.  128 (2024)  5 - p. 895-901 , 2024
Link: https://doi.org/10.1021/..
 
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5

Estimating Nonradiative Excited-State Lifetimes in Photoact..:

Valero, Rosendo ; Morales-García, Ángel ; Illas, Francesc
The Journal of Physical Chemistry C.  128 (2024)  6 - p. 2713-2721 , 2024
Link: https://doi.org/10.1021/..
 
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6

Correction: The nature of the electronic ground state of M2..:

García-Romeral, Néstor ; Morales-García, Ángel ; Viñes, Francesc..
Physical Chemistry Chemical Physics.  26 (2024)  31 - p. 21303-21303 , 2024
Link: https://doi.org/10.1039/..
 
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7

Comprehensive Density Functional and Kinetic Monte Carlo St..:

Lozano-Reis, Pablo ; Gamallo, Pablo ; Sayós, Ramón.
ACS Catalysis.  14 (2024)  4 - p. 2284-2299 , 2024
Link: https://doi.org/10.1021/..
 
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8

First principles modeling of composites involving TiO2 clus..:

Keyhanian, Masoomeh ; García-Romeral, Néstor ; Morales-García, Ángel..
Physical Chemistry Chemical Physics.  , 2024
Link: https://doi.org/10.1039/..
 
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9

Size-Dependent Ab Initio Atomistic Thermodynamics from Clus..:

Recio-Poo, Miguel ; Morales-García, Ángel ; Illas, Francesc.
The Journal of Physical Chemistry Letters.  , 2024
Link: https://doi.org/10.1021/..
 
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10

MXenes as Electrocatalysts for the CO2 Reduction Reaction: ..:

Meng, Ling ; Tayyebi, Ebrahim ; Exner, Kai S...
ChemElectroChem.  11 (2024)  5 - p. , 2024
Link: https://doi.org/10.1002/..
 
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11

Atomic and Electronic Structures of Co-Doped In2O3 from Exp..:

Voccia, Maria ; Kapse, Samadhan ; Sayago-Carro, Rocío...
ACS Applied Materials & Interfaces.  16 (2024)  23 - p. 30157-30165 , 2024
Link: https://doi.org/10.1021/..
 
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12

Contrasting Metallic (Rh0) and Carbidic (2D-Mo2C MXene) Sur..:

Meng, Ling ; Pokochueva, Ekaterina V. ; Chen, Zixuan...
ACS Catalysis.  , 2024
Link: https://doi.org/10.1021/..
 
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13

Understanding the Reverse Water Gas Shift Reaction over Mo2..:

Dolz, Daniel ; De Armas, Raúl ; Lozano‐Reis, Pablo...
ChemCatChem.  , 2024
Link: https://doi.org/10.1002/..
 
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14

On the Capabilities of Transition Metal Carbides for Carbon..:

Prats, Hector ; Pajares, Arturo ; Viñes, Francesc...
ACS Applied Materials & Interfaces.  16 (2024)  22 - p. 28505-28516 , 2024
Link: https://doi.org/10.1021/..
 
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15

Electrostatic Gating of Phosphorene Polymorphs:

Malayee, Fereshteh Mahmoodpouri ; Bagheri, Robabeh ; Nazari, Fariba.
The Journal of Physical Chemistry C.  128 (2024)  7 - p. 2997-3010 , 2024
Link: https://doi.org/10.1021/..
 
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