| Impact of Zeolite Framework Composition and Flexibility on Methanol‐To‐Olefins Selectivity: Confinement or Diffusion? P Ferri, C Li, R Millán, J Martínez‐Triguero, M Moliner, M Boronat, ... Angewandte Chemie 132 (44), 19876-19883, 2020 | 62 | 2020 |
| A new molecular pathway allows the chemoselective reduction of nitroaromatics on non-noble metal catalysts R Millán, L Liu, M Boronat, A Corma Journal of catalysis 364, 19-30, 2018 | 62 | 2018 |
| Spectroscopic evidence and density functional theory (DFT) analysis of low-temperature oxidation of Cu+ to Cu2+ NO x in Cu-CHA catalysts: implications for the SCR-NO x reaction … M Moreno-González, R Millán, P Concepción, T Blasco, M Boronat ACS Catalysis 9 (4), 2725-2738, 2019 | 60 | 2019 |
| Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations R Millan, P Cnudde, V Van Speybroeck, M Boronat JACS Au 1 (10), 1778-1787, 2021 | 31 | 2021 |
| Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH3–SCR–NO x) Conditions R Millan, P Cnudde, AEJ Hoffman, CW Lopes, P Concepción, ... The Journal of Physical Chemistry Letters 11 (23), 10060-10066, 2020 | 25 | 2020 |
| Identification of distinct copper species in Cu-CHA samples using NO as probe molecule. A combined IR spectroscopic and DFT study P Concepción, M Boronat, R Millan, M Moliner, A Corma Topics in Catalysis 60, 1653-1663, 2017 | 24 | 2017 |
| State of the art review and report of new tool for drug discovery Y Martinez-Lopez, Y Caballero, S J Barigye, Y Marrero-Ponce, ... Current topics in medicinal chemistry 17 (26), 2957-2976, 2017 | 17 | 2017 |
| Discrete Derivatives for Atom‐Pairs as a Novel Graph‐Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark … O Martínez‐Santiago, R Millán‐Cabrera, Y Marrero‐Ponce, SJ Barigye, ... Molecular Informatics 33 (5), 343-368, 2014 | 17 | 2014 |
| Extending graph (discrete) derivative descriptors to n-tuple atom-relations OM Santiago, Y Marrero-Ponce, RM Cabrera, SJ Barigye, LMA Martínez Match-Communications in Mathematical and in Computer Chemistry, 2015 | 10 | 2015 |
| Hydrogenation of substituted nitroaromatics on non-noble metal catalysts: mechanistic insights to improve selectivity R Millán, M Boronat Faraday Discussions 229, 297-317, 2021 | 7 | 2021 |
| Generalized molecular descriptors derived from event-based discrete derivative O Martínez-Santiago, RM Cabrera, Y Marrero-Ponce, S J Barigye, ... Current Pharmaceutical Design 22 (33), 5095-5113, 2016 | 7 | 2016 |
| Combined spectroscopic and computational study of nitrobenzene activation on non-noble metals-based mono-and bimetallic catalysts R Millán, MD Soriano, C Cerdá Moreno, M Boronat, P Concepción Nanomaterials 11 (8), 2037, 2021 | 5 | 2021 |
| Effect of Framework Composition and NH3 on the Diffusion of Cu+ in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics R Millan, E Bello-Jurado, M Moliner, M Boronat, R Gomez-Bombarelli ACS Central Science 9 (11), 2044-2056, 2023 | 4 | 2023 |
| Machine-learning-accelerated simulations to enable automatic surface reconstruction X Du, JK Damewood, JR Lunger, R Millan, B Yildiz, L Li, ... Nature Computational Science 3 (12), 1034-1044, 2023 | 3 | 2023 |
| Translocation and confinement of tetraamines in adaptable microporous cavities A Rubio-Gaspar, A Misturini, R Millán, N Almora-Barrios, S Tatay, V Bon, ... Angewandte Chemie, e202402973, 2024 | | 2024 |
| Crystalline phase transition in as-synthesized pure silica zeolite RTH containing tetra-alkyl phosphonium as organic structure directing agent J Martinez-Ortigosa, R Millán, J Simancas, M Hernández-Rodríguez, ... Journal of Materials Chemistry A 12 (2), 876-891, 2024 | | 2024 |
| New tool useful for drug discovery validated through benchmark datasets J Castillo-Garit, Y Martínez-López, Y Caballero, S Barigye, ... MDPI AG, 2018 | | 2018 |
| Sorción de iones níquel2+ con dióxido de silicio hidratado JO Prieto García, B Bucki Wasserman, D Castillo Gonzalez, ... Avances en Energías Renovables y Medio Ambiente 13, 2009 | | 2009 |
