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    2025

  1. 2024

  2. MHNN: Molecular Hypergraph Neural Networks
    Schwaller. Associated publication: 10.1063/5.0193557.
    Software
  3. philpreikschas/operando-ir: v0.1.1
    Pérez-Ramírez. Associated publication: 10.1038/s41467-024-47447-6.
    Dataset
  4. Clipboard-to-SMILES-Converter
    Laino, Schwaller. Associated publication: 10.1002/ail2.91.
    Software
  5. FG-dataset
    Associated publication: 10.1038/s43588-023-00437-y.
    Dataset
  6. HSQC0
    Luterbacher. Associated publication: 10.1002/ange.202404442.
    Software
  7. amuse
    Associated publication: 10.1039/d3dd00163f.
    Software
  8. operando-ir
    Pérez-Ramírez. Associated publication: 10.1038/s41467-024-47447-6.
    Software
  9. Environmental footprint of Internet consumption
    Guillén-Gosálbez. Associated publication: 10.1038/s41467-024-47621-w.
    Dataset
  10. LitChemPlast database
    Wang, Hellweg. Associated publication: 10.1021/acs.estlett.4c00355.
    Dataset
  11. OpenNMT-py
    Laino. Associated publication: 10.26434/chemrxiv.13273310.v1.
    Software
  12. OpenNMT-py
    Laino. Associated publication: 10.1038/s42256-021-00319-w.
    Software
  13. biomass_sourcing
    Guillén-Gosálbez, Wang, Hellweg. Associated publication: 10.1021/acs.est.4c03005.
    Model
  14. rlaplaza/spock: Release for the manuscript
    Corminboeuf. Associated publication: 10.1021/acscatal.5c00412.
    Software
  15. sfa_flooring
    Wang, Hellweg. Associated publication: 10.1021/acs.est.4c04164.
    Model
  16. 2023

  17. ART Polymerization Networks
    Reiher. Associated publication: 10.1021/acs.jcim.3c00102.
    Dataset
  18. M-ZnZrOx
    Associated publication: 10.1038/s41467-024-47447-6.
    Dataset
  19. NC_proximity_effects_TEM
    Pérez-Ramírez. Associated publication: 10.1002/adma.202307991.
    Dataset
  20. reply-physics-reactions
    Corminboeuf. Associated publication: 10.1088/2632-2153/acee43.
    Software
  21. sac_ml
    Associated publication: 10.1039/d3ta05898k.
    Dataset
  22. Energy crisis in Europe enhances the sustainability of green chemicals
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D3GC01053H.
    Dataset
  23. Environmental Sustainability Assessment of Hydrogen from Waste Polymers
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1021/acssuschemeng.2c05729.
    Dataset
  24. GAME-Net
    Associated publication: 10.1038/s43588-023-00437-y.
    Dataset
  25. Planetary Boundaries Analysis of Low-Carbon Ammonia Production Routes
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1021/acssuschemeng.1c01915.
    Dataset
  26. Trade-offs between Sustainable Development Goals in carbon capture and utilisation
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D2EE01153K.
    Dataset
  27. equidock_public
    Krause. Associated publication: 10.48550/arXiv.2111.07786.
    Software
  28. lcmd-epfl/MLKRR: First release!
    Corminboeuf. Associated publication: 10.1088/2632-2153/ac8e4f.
    Dataset
  29. lcmd-epfl/molassembler_script: Zenodo release updater
    Reiher, Corminboeuf. Associated publication: 10.1039/D2SC01714H.
    Dataset
  30. 2022

  31. Cu-CO3
    Pérez-Ramírez. Associated publication: 10.1021/jacs.3c08079.
    Dataset
  32. FG-dataset (DFT)
    Associated publication: 10.1038/s43588-023-00437-y.
    Dataset
  33. Mn_SAC_N2O
    Jeschke, Pérez-Ramírez. Associated publication: 10.1002/adma.202211260.
    Dataset
  34. CuOCl
    Pérez-Ramírez. Associated publication: 10.1016/j.xcrp.2023.101294.
    Dataset
  35. Pd_hydrodebromination
    Nachtegaal, Pérez-Ramírez. Associated publication: 10.1021/acscatal.2c06394.
    Dataset
  36. Synergistic_bimetallic_Pt-Ru_NC
    Nachtegaal, Pérez-Ramírez. Associated publication: 10.1002/adfm.202206513.
    Dataset
  37. lcmd-epfl/NaviCatGA: v1.0.0
    Corminboeuf.
    Dataset
  38. 2021

  39. Bene94/Plastic-supply-chain-model-including-matlab-code-: V1.0
    Bardow, Guillén-Gosálbez. Associated publication: 10.1038/s41893-022-01054-9.
    Dataset
  40. CH2Br2_Hydrodebromination
    Pérez-Ramírez. Associated publication: 10.1021/acscatal.1c04345.
    Dataset
  41. CH2Br2_Hydrodebromination_Additional
    Pérez-Ramírez. Associated publication: 10.1021/acscatal.1c04345.
    Dataset
  42. Descriptor_acetylene_hydrochlorination
    Nachtegaal, Pérez-Ramírez. Associated publication: 10.1038/s41565-022-01105-4.
    Dataset
  43. Hydrodehalogenation
    Pérez-Ramírez. Associated publication: 10.1021/acscatal.1c04345.
    Dataset
  44. Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation
    Pérez-Ramírez. Associated publication: 10.1016/j.jcat.2021.10.008.
    Dataset
  45. Propylene
    Pérez-Ramírez. Associated publication: 10.1039/D1CY01423D.
    Dataset
  46. descriptor_acetylene_hydrochlorination
    Nachtegaal, Pérez-Ramírez. Associated publication: 10.1038/s41565-022-01105-4.
    Dataset
  47. eFTS-nickel
    Pérez-Ramírez. Associated publication: 10.1038/s41929-022-00803-5.
    Dataset
  48. lcmd-epfl/EPSim: First release of EPSim
    Corminboeuf. Associated publication: 10.1039/D0SC04289G.
    Dataset
  49. lcmd-epfl/reaction-representation: First release
    Corminboeuf. Associated publication: 10.1039/D1SC00482D.
    Dataset
  50. 2020

  51. Fe_CO_nuclearity
    Pérez-Ramírez. Associated publication: 10.1002/cctc.202100235.
    Dataset
  52. N-arylation_Fe_Cu-GCN
    Carreira, Jeschke, Pérez-Ramírez. Associated publication: 10.1021/acscatal.0c03164.
    Dataset