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Physical Chemistry Chemical Physics : PCCP|December 6, 2012
Ab initio study of the electrochemical H2SO4/Pt(111) interfaceAleix Comas-Vives, Jochen Bandlow, Timo JacobPhysical Chemistry Chemical Physics : PCCP|February 23, 2016
Amorphous SiO2 surface models: energetics of the dehydroxylation process, strain, ab initio atomistic thermodynamics and IR spectroscopic signaturesAleix Comas-VivesJournal of the American Chemical Society|December 11, 2012
Unraveling the pathway of gold(I)-catalyzed olefin hydrogenation: an ionic mechanismAleix Comas-Vives, Gregori UjaqueAccounts of Chemical Research|December 24, 2025
Nature and Dynamics of Active Sites in Cu-Based Catalysts for the CO2 Hydrogenation to MethanolAleix Comas-Vives, Christophe CopéretChimia|December 16, 2015
The Effect of the Electronic Nature of Spectator Ligands in the C-H Bond Activation of Ethylene by Cr(III) Silicates: An ab initio StudyFrancisco Núñez-Zarur, Aleix Comas-VivesJournal of the American Chemical Society|December 20, 2016
Increased Back-Bonding Explains Step-Edge Reactivity and Particle Size Effect for CO Activation on Ru NanoparticlesLucas Foppa, Christophe Copéret, Aleix Comas-VivesChemistry (Weinheim an Der Bergstrasse, Germany)|January 9, 2010
A computational study of the olefin epoxidation mechanism catalyzed by cyclopentadienyloxidomolybdenum(VI) complexesAleix Comas-Vives, Agustí Lledós, Rinaldo PoliChemical Communications (Cambridge, England)|March 22, 2017
Understanding surface site structures and properties by first principles calculations: an experimental point of view!Aleix Comas-Vives, Kim Larmier, Christophe CopéretChemical Science|December 12, 2022
Ga and Zn increase the oxygen affinity of Cu-based catalysts for the CO hydrogenation according to ab initio atomistic thermodynamicsAndreas Müller, Aleix Comas-Vives, Christophe CopéretThe Journal of Physical Chemistry Letters|November 27, 2019
Proton-Detected Multidimensional Solid-State NMR Enables Precise Characterization of Vanadium Surface Species at Natural AbundanceDeni Mance, Aleix Comas-Vives, Christophe CopéretPageof 18