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Chimia|April 13, 2019
What Can We Learn from First Principles Multi-Scale Models in Catalysis? The Role of the Ni/Al₂O₃ Interface in Water-Gas Shift and Dry Reforming as a Case StudyLucas Foppa, Kim Larmier, Aleix Comas-Vives
Frontiers in Chemistry|April 6, 2023
Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water-gas shift reactionWenjuan Zhang, Anna Vidal-López, Aleix Comas-Vives
ACS Central Science|May 11, 2016
Cooperativity between Al Sites Promotes Hydrogen Transfer and Carbon-Carbon Bond Formation upon Dimethyl Ether Activation on AluminaAleix Comas-Vives, Maxence Valla, Christophe Copéret, et al.
Angewandte Chemie (International Ed. in English)|November 28, 2018
Taming Radical Intermediates for the Construction of Enantioenriched Trifluoromethylated Quaternary Carbon CentersRoxan Calvo, Aleix Comas-Vives, Antonio Togni, et al.
The Journal of Physical Chemistry Letters|August 5, 2016
Surface Sites in Cu-Nanoparticles: Chemical Reactivity or Microscopy?Kim Larmier, Shohei Tada, Aleix Comas-Vives, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|June 24, 2010
The Wacker process: inner- or outer-sphere nucleophilic addition? New insights from ab initio molecular dynamicsAleix Comas-Vives, András Stirling, Agustí Lledós, et al.
Npj Materials Sustainability|April 6, 2026
Bridging heterogeneous and homogeneous catalysis in carbon dioxide valorizationSergio Posada-Pérez, Anna Vidal-López, Aleix Comas-Vives, et al.
Physical Chemistry Chemical Physics : PCCP|September 25, 2014
Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formationDonato Fantauzzi, Jochen Bandlow, Lehel Sabo, et al.
ACS Materials Au|March 16, 2026
How Realistic Are Idealized Copper Surfaces? A Machine Learning Study of Rough Copper-Water InterfacesLinus C Erhard, Johannes Schörghuber, Aleix Comas-Vives, et al.
The Journal of Physical Chemistry Letters|June 1, 2018
Electronic Structure-Reactivity Relationship on Ruthenium Step-Edge Sites from Carbonyl 13C Chemical Shift AnalysisLucas Foppa, Keishi Yamamoto, Wei-Chih Liao, et al.
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