| Open catalyst 2020 (OC20) dataset and community challenges L Chanussot, A Das, S Goyal, T Lavril, M Shuaibi, M Riviere, K Tran, ... Acs Catalysis 11 (10), 6059-6072, 2021 | 563 | 2021 |
| The Open Catalyst 2022 (OC22) dataset and challenges for oxide electrocatalysts R Tran, J Lan, M Shuaibi, BM Wood, S Goyal, A Das, J Heras-Domingo, ... ACS Catalysis 13 (5), 3066-3084, 2023 | 146 | 2023 |
| An introduction to electrocatalyst design using machine learning for renewable energy storage CL Zitnick, L Chanussot, A Das, S Goyal, J Heras-Domingo, C Ho, W Hu, ... arXiv preprint arXiv:2010.09435, 2020 | 92 | 2020 |
| Atomically dispersed iridium on indium tin oxide efficiently catalyzes water oxidation D Lebedev, R Ezhov, J Heras-Domingo, A Comas-Vives, N Kaeffer, ... ACS central science 6 (7), 1189-1198, 2020 | 68 | 2020 |
| Water Adsorption on MO2 (M = Ti, Ru, and Ir) Surfaces. Importance of Octahedral Distortion and Cooperative Effects D Gonzalez, J Heras-Domingo, S Pantaleone, A Rimola, ... ACS omega 4 (2), 2989-2999, 2019 | 34 | 2019 |
| Importance of the oxyl character on the IrO2 surface dependent catalytic activity for the oxygen evolution reaction D González, J Heras-Domingo, M Sodupe, L Rodriguez-Santiago, ... Journal of Catalysis 396, 192-201, 2021 | 31 | 2021 |
| BCN-M: a free computational tool for generating Wulff-like nanoparticle models with controlled stoichiometry D Gonzalez, B Camino, J Heras-Domingo, A Rimola, ... The Journal of Physical Chemistry C 124 (1), 1227-1237, 2019 | 24 | 2019 |
| Interaction between ruthenium oxide surfaces and water molecules. Effect of surface morphology and water coverage J Heras-Domingo, M Sodupe, X Solans-Monfort The Journal of Physical Chemistry C 123 (13), 7786-7798, 2018 | 21 | 2018 |
| Quantitative Description of Metal Center Organization and Interactions in Single‐Atom Catalysts K Rossi, A Ruiz‐Ferrando, DF Akl, VG Abalos, J Heras‐Domingo, ... Advanced Materials 36 (5), 2307991, 2024 | 15 | 2024 |
| Switching acidic and basic catalysis through supramolecular functionalization in a porous 3D covalent imine-based material J Luis-Barrerra, R Cano, G Imani-Shakibaei, J Heras-Domingo, ... Catalysis Science & Technology 9 (21), 6007-6014, 2019 | 13 | 2019 |
| Ru-based nanoparticles supported on carbon nanotubes for electrocatalytic hydrogen evolution: structural and electronic effects N Romero, DA Fenoll, L Gil, S Campos, J Creus, G Martí, ... Inorganic Chemistry Frontiers 10 (20), 5885-5896, 2023 | 8 | 2023 |
| Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set AG Garrison, J Heras-Domingo, JR Kitchin, G dos Passos Gomes, ... Journal of Chemical Information and Modeling 63 (24), 7642-7654, 2023 | 7 | 2023 |
| WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions RY Sanspeur, J Heras-Domingo, JR Kitchin, Z Ulissi Journal of Chemical Information and Modeling 63 (8), 2427-2437, 2023 | 7 | 2023 |
| Pourbaix Machine Learning Framework Identifies Acidic Water Oxidation Catalysts Exhibiting Suppressed Ruthenium Dissolution J Abed, J Heras-Domingo, RY Sanspeur, M Luo, W Alnoush, DM Meira, ... Journal of the American Chemical Society, 2024 | 5 | 2024 |
| The Open Catalyst 2020 (OC20) Dataset and Community Challenges. arXiv e-prints 2020 L Chanussot, A Das, S Goyal, T Lavril, M Shuaibi, M Riviere, K Tran, ... arXiv preprint arXiv:2010.09990, 2010 | 3 | 2010 |
| Quantitative Description of Metal Center Organization and Interactions in Single‐Atom Catalysts (Adv. Mater. 5/2024) K Rossi, A Ruiz‐Ferrando, DF Akl, VG Abalos, J Heras‐Domingo, ... Advanced Materials 36 (5), 2470038, 2024 | 2 | 2024 |
| Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_rev Dataset A Garrison, J Heras-Domingo, J Kitchin, G Gomes, Z Ulissi, S Blau | 1 | 2023 |
| Modeling of RuO₂ surfaces and nanoparticles: their potential use as catalysts for the oxygen evolution reaction J Heras-Domingo | 1 | 2020 |
| Pythonic Chemistry: The Beginner’s Guide to Digital Chemistry J Heras-Domingo, D Garay-Ruiz Journal of Chemical Education 101 (11), 4883-4891, 2024 | | 2024 |
| Unlocking the Potential of EXAFS: Machine Learning Approaches for Spectroscopic Data J Heras-Domingo, A Ruiz-Ferrando, S Pollit, A Clark, S Mitchell, ... Machine Learning, 2024 | | 2024 |
Zachary W. UlissiMeta Fundamental AI Research, Adjunct Professor CMU ChemEmeta.com의 이메일 확인됨
