Aleix Comas-Vives
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Surface organometallic and coordination chemistry toward single-site heterogeneous catalysts: strategies, methods, structures, and activities
C Coperet, A Comas-Vives, MP Conley, DP Estes, A Fedorov, V Mougel, ...
Chemical reviews 116 (2), 323-421, 2016
CO2-to-Methanol Hydrogenation on Zirconia-Supported Copper Nanoparticles: Reaction Intermediates and the Role of the Metal–Support Interface
K Larmier, WC Liao, S Tada, E Lam, R Verel, A Bansode, A Urakawa, ...
Angewandte Chemie International Edition 56, 2318 –2323, 2017
Cooperativity and Dynamics Increase the Performance of NiFe Dry Reforming Catalysts
SM Kim, PM Abdala, T Margossian, D Hosseini, L Foppa, A Armutlulu, ...
Journal of the American Chemical Society 139 (5), 1937-1949, 2017
Single-site homogeneous and heterogeneized gold (III) hydrogenation catalysts: mechanistic implications
A Comas-Vives, C González-Arellano, A Corma, M Iglesias, F Sánchez, ...
Journal of the American Chemical Society 128 (14), 4756-4765, 2006
NMR Signatures of the Active Sites in Sn‐β Zeolite
P Wolf, M Valla, AJ Rossini, A Comas‐Vives, F Núñez‐Zarur, B Malaman, ...
Angewandte Chemie 126 (38), 10343-10347, 2014
Hydrogen transfer to ketones catalyzed by Shvo's ruthenium hydride complex: a mechanistic insight
A Comas-Vives, G Ujaque, A Lledós
Organometallics 26 (17), 4135-4144, 2007
Proton transfers are key elementary steps in ethylene polymerization on isolated chromium (III) silicates
MF Delley, F Núñez-Zarur, MP Conley, A Comas-Vives, G Siddiqi, ...
Proceedings of the National Academy of Sciences 111, 11624–11629, 2014
Self-Assembly of Mercaptane− Metallacarborane Complexes by an Unconventional Cooperative Effect: A C− H⊙⊙⊙ S− H⊙⊙⊙ H− B Hydrogen/Dihydrogen Bond Interaction
JG Planas, C Viñas, F Teixidor, A Comas-Vives, G Ujaque, A Lledós, ...
Journal of the American Chemical Society 127 (45), 15976-15982, 2005
Intrinsic reactivity of Ni, Pd and Pt surfaces in dry reforming and competitive reactions: Insights from first principles calculations and microkinetic modeling simulations
L Foppa, MC Silaghi, K Larmier, A Comas-Vives
Journal of Catalysis 343, 196, 2016
A computational study of the olefin epoxidation mechanism catalyzed by cyclopentadienyloxidomolybdenum (VI) complexes
A Comas-Vives, A Lledós, R Poli
Chemistry-A European Journal 16 (7), 2147-2158, 2010
Contrasting the Role of Ni/Al2O3 Interfaces in Water-Gas Shift and Dry Reforming of Methane
L Foppa, T Margossian, SM Kim, C Mueller, C Copéret, K Larmier, ...
Journal of the American Chemical Society 139 (47), 17128-17139, 2017
Heterolytic Activation of C–H Bonds on CrIII–O Surface Sites Is a Key Step in Catalytic Polymerization of Ethylene and Dehydrogenation of Propane
MP Conley, MF Delley, F Núñez-Zarur, A Comas-Vives, C Copéret
Inorganic chemistry 54 (11), 5065-5078, 2015
Correlating Synthetic Methods, Morphology, Atomic-level Structure and Catalytic Activity of Sn-β Catalysts
P Wolf, M Valla, F Núñez-Zarur, A Comas-Vives, AJ Rossini, C Firth, ...
ACS Catalysis 6, 4047–4063, 2016
Amorphous SiO2 Surface Models: Energetics of the Dehydroxylation Process, Strain, Ab Initio Atomistic Thermodynamics and IR Spectroscopic Signatures
A Comas-Vives
Physical Chemistry Chemical Physics 18, 7475-7482, 2016
How Important Is Backbonding in Metal Complexes Containing N‐Heterocyclic Carbenes? Structural and NBO Analysis
A Comas‐Vives, JN Harvey
European Journal of Inorganic Chemistry 2011 (32), 5025-5035, 2011
CO2 activation on Ni/γ-Al2O3 Catalysts by First Principles Calculations: From Ideal Surfaces to Supported Nanoparticles
MC Silaghi, A Comas-Vives, C Copéret
ACS Catalysis 6, 4501–4505, 2016
Cooperativity between Al Sites Promotes Hydrogen Transfer and Carbon–Carbon Bond Formation upon Dimethyl Ether Activation on Alumina
A Comas-Vives, M Valla, C Copéret, P Sautet
ACS Central Science 1 (6), 313-319, 2015
Unraveling the pathway of gold (I)-catalyzed olefin hydrogenation: an ionic mechanism
A Comas-Vives, G Ujaque
Journal of the American Chemical Society 135 (4), 1295-1305, 2013
The Wacker Process: Inner‐or Outer‐Sphere Nucleophilic Addition? New Insights from Ab Initio Molecular Dynamics
A Comas‐Vives, A Stirling, A Lledós, G Ujaque
Chemistry–A European Journal 16 (29), 8738-8747, 2010
Local Structures and Heterogeneity of Silica-Supported M(III) Sites Evidenced by EPR, IR, NMR and Luminescence Spectroscopies
MF Delley, G Lapadula, F Nunez-Zarur, A Comas-Vives, V Kalendra, ...
Journal of the American Chemical Society 139 (DOI: 10.1021/jacs.7b02179 …, 2017
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