| Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper LRL Ting, R García‐Muelas, AJ Martín, FLP Veenstra, STJ Chen, Y Peng, ... Angewandte Chemie 132 (47), 21258-21265, 2020 | 98 | 2020 |
| Self-driving laboratories for chemistry and materials science G Tom, SP Schmid, SG Baird, Y Cao, K Darvish, H Hao, S Lo, ... Chemical Reviews 124 (16), 9633-9732, 2024 | 58 | 2024 |
| Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks S Pablo-García, S Morandi, RA Vargas-Hernández, K Jorner, Ž Ivković, ... Nature Computational Science 3 (5), 433-442, 2023 | 54 | 2023 |
| Mechanistic routes toward C 3 products in copper-catalysed CO 2 electroreduction S Pablo-García, FLP Veenstra, LRL Ting, R García-Muelas, F Dattila, ... Catalysis Science & Technology 12 (2), 409-417, 2022 | 51 | 2022 |
| An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis JM Bofill, J Ribas-Ariño, SP García, W Quapp The Journal of Chemical Physics 147 (15), 2017 | 35 | 2017 |
| Performance of metal-catalyzed hydrodebromination of dibromomethane analyzed by descriptors derived from statistical learning AJ Saadun, S Pablo-García, V Paunovic, Q Li, A Sabadell-Rendón, ... ACS Catalysis 10 (11), 6129-6143, 2020 | 29 | 2020 |
| ChemOS 2.0: An orchestration architecture for chemical self-driving laboratories M Sim, MG Vakili, F Strieth-Kalthoff, H Hao, RJ Hickman, S Miret, ... Matter 7 (9), 2959-2977, 2024 | 27 | 2024 |
| Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniques S Pablo‐García, R García‐Muelas, A Sabadell‐Rendón, N López Wiley Interdisciplinary Reviews: Computational Molecular Science, e1540, 2021 | 22 | 2021 |
| In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back A Aldossary, JA Campos‐Gonzalez‐Angulo, S Pablo‐García, SX Leong, ... Advanced Materials, 2402369, 2024 | 16 | 2024 |
| Generalizing Performance Equations in Heterogeneous Catalysis from Hybrid Data and Statistical Learning S Pablo-García, A Sabadell-Rendón, AJ Saadun, S Morandi, ... ACS Catalysis 12 (2), 1581-1594, 2022 | 15 | 2022 |
| Atlas: A Brain for Self-driving Laboratories R Hickman, M Sim, S Pablo-García, I Woolhouse, H Hao, Z Bao, ... | 11 | 2023 |
| Nuclearity and Host Effects of Carbon‐Supported Platinum Catalysts for Dibromomethane Hydrodebromination AJ Saadun, SK Kaiser, A Ruiz‐Ferrando, S Pablo‐García, S Büchele, ... Small 17 (16), 2005234, 2021 | 10 | 2021 |
| Turning chemistry into information for heterogeneous catalysis S Pablo‐García, M Álvarez‐Moreno, N López International Journal of Quantum Chemistry 121 (1), e26382, 2021 | 9 | 2021 |
| Automated electrosynthesis reaction mining with multimodal large language models (MLLMs) SX Leong, S Pablo-García, Z Zhang, A Aspuru-Guzik Chemical Science 15 (43), 17881-17891, 2024 | 7 | 2024 |
| rNets: An standalone package to visualize reaction networks. S Pablo-García, R Pérez-Soto, A Sabadell-Rendon, D Garay-Ruiz, ... Digital Discovery, 2024 | 3 | 2024 |
| Does one need to polish electrodes in an eight pattern? Automation provides the answer N Yoshikawa, GD Akkoc, S Pablo-García, Y Cao, H Hao, A Aspuru-Guzik Digital Discovery, 2025 | 2 | 2025 |
| An affordable platform for automated synthesis and electrochemical characterization S Pablo-García, Á García, GD Akkoc, M Sim, Y Cao, M Somers, C Hattrick, ... Available at SSRN 4815518, 2024 | 2 | 2024 |
| Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science AH Cheng, CT Ser, M Skreta, A Guzmán-Cordero, L Thiede, A Burger, ... Faraday Discussions 256, 10-60, 2025 | 1 | 2025 |
| A Foundational Model for Reaction Networks on Metal Surfaces S Morandi, O Loveday, T Renningholtz, S Pablo-García, ... | 1 | 2024 |
| More is Different: Modern Computational Modeling for Heterogeneous Catalysis SP García Carrillo | 1 | 2022 |
