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Comas Vives, Aleix
 
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Results 1-17 of 17 (Search time: 0.001 seconds).

PreviewAuthor(s)TitleTypeIssue Date
1Usuga, A. F. ; Praveen, C. S. ; Comas-Vives, A. Local descriptors-based machine learning model refined by cluster analysis for accurately predicting adsorption energies on bimetallic alloysArticle Artikel 4-Dec-2023
2Díaz López, Estefanía ; Comas-Vives, Aleix CO₂ activation dominating the dry reforming of methane catalyzed by Rh(111) based on multiscale modellingArticle Artikel 15-Nov-2023
3Kontoupi, Evgenia ; Barrios, Alan J. ; Chen, Zixuan ; Müller, Christoph R. ; Ordomsky, Vitaly ; Comas Vives, Aleix ; Fedorov, Alexey Low Oxygen Surface Coverage Drives the Activity of Two-Dimensional Molybdenum Carbide in the Fischer-Tropsch Synthesis (FTS)Presentation Vortrag21-Jun-2023
4Theerathanagorn, Tharinee ; Vidal-López, Anna ; Comas-Vives, Aleix ; Poater, Albert ; D′ Elia, Valerio Cycloaddition of CO₂ to epoxides “around water”: a strategy to apply and recycle efficient water-soluble bio-based organocatalysts in biphasic mediaArticle Artikel 4-May-2023
5Jurado-2023-Catalysis Science Technology-vor.pdf.jpgJurado, Lole ; Esvan, Jerome ; Luque-Álvarez, Ligia A ; Bobadilla, Luis F ; Odriozola, José A ; Posada-Pérez, Sergio ; Poater, Albert ; Comas-Vives, Aleix ; Axet, M Rosa Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reactionArticle Artikel 7-Mar-2023
6Zhang-2023-Frontiers in Chemistry-vor.pdf.jpgZhang, Wenjuan ; Vidal-López, Anna ; Comas-Vives, Aleix Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water-gas shift reactionArticle Artikel 2023
7Comas-Vives, Aleix Dynamic Modelling of Active Sites in Heterogeneous CatalysisPresentation Vortrag9-Dec-2022
8Mueller-2022-Chemical Science-vor.pdf.jpgMüller, Andreas ; Comas-Vives, Aleix ; Copéret, Christophe Ga and Zn increase the oxygen affinity of Cu-based catalysts for the COx hydrogenation according to ab initio atomistic thermodynamicsArticle Artikel 7-Dec-2022
9Alfke-2022-Physical Chemistry Chemical Physics-vor.pdf.jpgAlfke, Jan L. ; Mueller Andreas ; Clark, Adam H. ; Cervellino, Antonio ; Plodinec, Milivoj ; Comas-Vives, Aleix ; Copéret, Christophe ; Safonova, Olga V. BCC-Cu nanoparticles: from a transient to a stable allotrope by tuning size and reaction conditionsArticle Artikel 21-Oct-2022
10Comas-Vives, Aleix Si-Si Hydrogenolysis and C-C Coupling Rationalized by TheoryPresentation Vortrag8-Sep-2022
11Comas-Vives, Aleix Rethinking the Active Site Concept in Computational Heterogeneous CatalysisPresentation Vortrag1-Sep-2022
12Comas-Vives, Aleix Ab Initio Molecular DynamicsPresentation VortragSep-2022
13Comas Vives, Aleix Modelling the Dynamics of Heterogeneous Catalysts: Challenges and OpportunitiesPresentation Vortrag12-Jul-2022
14Comas-Vives, Aleix Static vs. dynamic approach in computational heterogeneous catalysis: Revisiting the active site conceptPresentation Vortrag22-Jun-2022
15Díaz López, Estefanía ; Comas-Vives, Aleix Kinetic Monte Carlo simulations of the dry reforming of methane catalyzed by the Ru (0001) surface based on density functional theory calculationsArticle Artikel 5-May-2022
16Comas-Vives, Aleix Atomistic Simulations of Thermocatalytic Conversion of CO2Presentation Vortrag20-Apr-2022
17Comas-Vives, Aleix Reptes i Oportunitats en la Modelització de Catalitzadors HeterogenisPresentation Vortrag25-Jan-2022