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 | 802 | 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 | 549 | 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 | 382 | 2017 |
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 | 197 | 2014 |
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 | 196 | 2017 |
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 | 184 | 2016 |
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 | 173 | 2006 |
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 | 164 | 2016 |
Engineering the Cu/Mo2CTx (MXene) interface to drive CO2 hydrogenation to methanol H Zhou, Z Chen, A Vidal López, E Díaz López, E Lam, A Tsoukalou, ... Nature Catalysis 4, 860-871, 2021 | 154 | 2021 |
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 | 147 | 2007 |
CO2 Hydrogenation on Cu/Al2O3: Role of Metal/Support Interface in Driving Activity and Selectivity of a Bifunctional Catalyst E Lam, JJ Corral-Pérez, K Larmier, G Noh, P Wolf, A Comas-Vives, ... Angewandte Chemie International Edition, 2019 | 137 | 2019 |
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 | 136 | 2014 |
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 | 132 | 2016 |
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 Nunez-Zarur, A Comas-Vives, C Coperet Inorganic chemistry 54 (11), 5065-5078, 2015 | 120 | 2015 |
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 | 119 | 2005 |
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 | 105 | 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 | 105 | 2010 |
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 | 97 | 2015 |
Exploiting two-dimensional morphology of molybdenum oxycarbide to enable efficient catalytic dry reforming of methane A Kurlov, EB Deeva, PM Abdala, D Lebedev, A Tsoukalou, ... Nature Communications 11, 4920, 2020 | 90 | 2020 |
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 | 76 | 2011 |