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20242023202220212020
    Zenodo (297)
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    Materials Cloud (15)
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    2025

  1. A Holistic Data-Driven Approach to Synthesis Predictions of Colloidal Nanocrystal Shapes
    Schwaller, Buonsanti. Associated publication: 10.1021/jacs.4c17283.
    Dataset
  2. A Multimodal Spectroscopic Dataset for Chemistry
    Laino. Associated publication: 10.1039/d5dd00131e.
    DatasetTraining set selection
  3. Active sites under electronic effect are more sensitive to micro-environment in CO2 electroreduction
    Buonsanti. Associated publication: 10.1021/jacs.5c05697.
    Dataset
  4. Assessing decarbonization strategies and industrial symbiosis in the chemical and waste-to-energy sector
    Hellweg. Associated publication: 10.1111/jiec.13616.
    Dataset
  5. Biomimetic Enzyme–Micelle Self-Assembled Systems for Semi-Artificial Photosynthesis
    Milton. Associated publication: 10.1002/anie.202424222.
    Publication
  6. Controlling selectivity in the chemical looping oxidative dehydrogenation of propane through interface engineering
    Müller. Associated publication: 10.1038/s41467-025-60428-7.
    Dataset
  7. Coordination environments of Pt single-atom catalysts from NMR signatures
    Copéret, Pérez-Ramírez. Associated publication: 10.1038/s41586-025-09068-x.
    Dataset
  8. Data for Best practices for multi-fidelity Bayesian optimization in materials and molecular research
    Schwaller, Luterbacher. Associated publication: 10.1038/s43588-025-00822-9.
    Dataset
  9. Data for Polycondensation as a universal method for preparing high-density single atom catalyst libraries
    Dyson. Associated publication: 10.1002/adma.202507627.
    Datasetsingle atom catalyst
  10. Data for: Low-Temperature Depolymerization of Polymethacrylamides
    Anastasaki.
    DatasetSynthesis
  11. Data for: Visible light–triggered depolymerization of commercial polymethacrylates
    Jeschke, Anastasaki. Associated publication: 10.1126/science.adr1637.
    DatasetSynthesis
  12. Dataset for Tracking life and death of carbon nitride supports in platinum-catalyzed vinyl chloride synthesis
    Jeschke, Pérez-Ramírez. Associated publication: 10.1038/s41467-025-60169-7.
    Publication
  13. Dataset for publication "Onboard carbon capture for circular marine fuels"
    Guillén-Gosálbez. Associated publication: 10.1021/acssuschemeng.4c08354.
    Dataset
  14. Dataset for the Journal Article 'Ligand Influence on the Performance of Cesium Lead Bromide Perovskite Quantum Dots in Photocatalytic C(sp3)–H Bromination Reactions'
    Carreira, Kovalenko. Associated publication: 10.1021/jacs.4c17013.
    Publicationcompound characterization
  15. Descriptors of InZrOx vs ZnZrOx catalysts for CO2 hydrogenation to methanol
    Jeschke, Pérez-Ramírez, Stark. Associated publication: 10.1002/aenm.202404967.
    Dataset
  16. Droplet-Based EPR Spectroscopy for Real-Time Monitoring of Liquid-Phase Catalytic Reactions
    Jeschke, Pérez-Ramírez, deMello. Associated publication: 10.1002/smtd.202401771.
    Dataset
  17. Engineering of MoSe2 and WSe2 Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations
    Luber. Associated publication: 10.1021/acsami.5c07971.
    Datasetthermodynamic property prediction
  18. EnzyMS
    Buller. Associated publication: 10.1016/j.checat.2025.101445.
    PublicationEnzmye selection
  19. From Spectra to Structure: AI-Powered 31P-NMR Interpretation
    Laino. Associated publication: 10.1021/acs.analchem.5c01460.
    DatasetTraining set selection
  20. ILPSelect
    Corminboeuf. Associated publication: 10.1088/2632-2153/adcd38.
    SoftwareTraining set selection
  21. IR-NMR Multimodal Computational Spectra Dataset for 177K Patent-Extracted Organic Molecules
    Laino.
    DatasetTraining set selection
  22. Ligand-Induced Activation of Single-Atom Palladium Heterogeneous Catalysts for Cross-Coupling Reactions
    Pérez-Ramírez, Marti. Associated publication: 10.1021/acsnano.4c14131.
    Publicationsingle atom catalyst
  23. Low temperature thermal RAFT depolymerization: the effect of Z-group substituents on molecular weight control and yield
    Anastasaki. Associated publication: 10.1039/d4sc07518h.
    Datasetcompound characterization
  24. Mesoporous Electrodes Enhance the Electrocatalytic Performance of [FeFe]-Hydrogenase
    Milton. Associated publication: 10.1002/anie.202416658.
    Publication
  25. PlastChem
    Wang. Associated publication: 10.1038/s41586-025-09184-8.
    DatasetTraining set selection
  26. Porous Organic Polymers Incorporating Shape-persistent Cyclobenzoin Macrocycles for Organic Solvent Separation
    Coskun. Associated publication: 10.1002/anie.202423809.
    PublicationSynthesis
  27. REX3 data including LULUCF emissions and code for the study "Rising GHGs embodied in the global bioeconomy supply chain"
    Hellweg. Associated publication: 10.1038/s43247-025-02144-0.
    Dataset
  28. Raw data for the article "HMF electrooxidation on robust nickel-foam catalysts: effect of pH on electrolysis performance"
    Broekmann. Associated publication: 10.1016/j.jcat.2025.116321.
    Datasetreaction optimization
  29. Raw data for the article "Modelling the chronopotentiometric response of constant current hydrogen evolution from dilute solutions of strong acids"
    Broekmann. Associated publication: 10.1016/j.jcat.2024.115872.
    Datasetreaction optimization
  30. Raw data for the paper "Disentangling the Pitfalls of Rotating Disk Electrode-Based OER Stability Assessmen: Bubble Blockage or Substrate Passivation?"
    Broekmann. Associated publication: 10.1021/acscatal.4c05447.
    Datasetreaction optimization
  31. Repurposing haemoproteins for asymmetric metal-catalysed H atom transfer
    Ward. Associated publication: 10.1038/s41586-025-09308-0.
    Dataset
  32. Source data to create the figures of the study "Rising greenhouse gas emissions embodied in the global bioeconomy supply chain" using REX3 with new GHG extension including LULUCF
    Hellweg.
    Dataset
  33. Spectral data
    Morandi. Associated publication: 10.1021/jacs.5c01707.
    Datasetcompound characterization
  34. TBHubbard Dataset
    Laino.
    DatasetTraining set selection
  35. The Role of Metal Nanostructure in Ceria Supported Catalysts for Ammonia Oxidation to Nitrous Oxide
    Jeschke, Pérez-Ramírez. Associated publication: 10.1016/j.checat.2024.101165.
    Dataset
  36. The chemical nature of the oxide directs the stability and reactivity of copper|oxide interfaces in the electrochemical CO2 reduction reaction
    Buonsanti. Associated publication: 10.1021/acs.chemmater.5c00135.
    Dataset
  37. Unveiling the Roles of Pt and CeO2 during Solvent-Free Amide Hydrogenation Utilizing Operando Photoelectron Photoionization Coincidence Spectroscopy
    Dyson, Bodi. Associated publication: 10.1021/acscatal.4c07955.
    Dataset
  38. What can be learned from the electrostatic environments within nitrogenase enzymes?
    Ward. Associated publication: 10.1002/chem.202501616.
    Dataset

    39. 2024

  39. "Perovskite Quantum Dots for Super-Resolution Optical Microscopy: Where Strong Photoluminescence Blinking Matters" - Article, SI and Dataset
    Kovalenko.
    Dataset
  40. AdsMT: Multi-modal Transformer for Predicting Global Minimum Adsorption Energy
    Schwaller.
    Dataset
  41. Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning
    Schwaller. Associated publications: 10.48550/arxiv.2309.13957, 10.1021/jacsau.4c00066.
    Software
  42. Bayesian optimisation for additive screening and yield improvements – beyond one-hot encoding
    Schwaller.
    Software
  43. Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
    Laino. Associated publication: 10.1039/d3sc05607d.
    Dataset
  44. Data Set for the Journal Article "SCINE - Software for Chemical Interaction Networks"
    Reiher. Associated publication: 10.1063/5.0206974.
    Dataset
  45. Data Set for the Journal Article 'Navigating chemical reaction space with a steering wheel'
    Reiher. Associated publication: 10.1038/s41467-024-47997-9.
    Dataset
  46. Data set for publication: Enhancing C≥2 product selectivity in electrochemical CO2 reduction by controlling the microstructure of gas diffusion electrodes
    Battaglia. Associated publication: 10.1039/d3ey00140g.
    Dataset
  47. Data set for the journal article ''Nanoscale chemical reaction exploration with a quantum magnifying glass''
    Reiher. Associated publication: 10.1038/s41467-024-49594-2.
    Dataset
  48. Dataset for publication 'Operando Observation of (Bi)carbonate Precipitation during Electrochemical CO2 Reduction in Strongly Acidic Electrolytes '
    Battaglia. Associated publication: 10.1021/acscatal.4c01884.
    Dataset
  49. Dataset used in "Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning"
    Krause, Ward. Associated publication: 10.1021/acscentsci.4c00258.
    Software
  50. Dataset: Active learning streamlines development of high performance catalysts for higher alcohol synthesis
    Pérez-Ramírez. Associated publication: 10.1038/s41467-024-50215-1.
    Dataset
  51. Defective Zirconia Promotes Monometallic Iron Catalysts for Higher Alcohol Synthesis
    Pérez-Ramírez. Associated publication: 10.1016/j.checat.2024.101010.
    Dataset
  52. Effective engineering of a ketoreductase for the biocatalytic synthesis of an ipatasertib precursor
    Buller. Associated publication: 10.1038/s42004-024-01130-5.
    Software
  53. Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning
    Krause, Ward.
    Dataset
  54. Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning
    Krause, Ward. Associated publication: 10.1021/acscentsci.4c00258.
    Dataset
  55. Global site-specific health impacts of fossil energy, steel mills, oil refineries and cement plants
    Hellweg. Associated publication: 10.1038/s41598-023-38075-z.
    Dataset
  56. Low-nuclearity CuZn ensembles on ZnZrOx catalyze methanol synthesis from CO2
    Jeschke, Pérez-Ramírez. Associated publication: 10.1038/s41467-024-47447-6.
    Dataset
  57. MHNN: Molecular Hypergraph Neural Networks
    Schwaller. Associated publication: 10.1063/5.0193557.
    Software
  58. Magnetic resonance velocimetry of particle hydrodynamics in a three-dimensional draft tube spout-fluid bed
    Müller. Associated publication: 10.1016/j.cej.2024.149678.
    Dataset
  59. Mixed-metal Ionothermal Synthesis of Metallophthalocyanine Covalent Organic Frameworks for CO2 Capture and Conversion
    Coskun. Associated publication: 10.1002/anie.202309775.
    Dataset
  60. Of Glasses and Crystals: Mitigating the Deactivation of CaO-Based CO2 Sorbents through Calcium Aluminosilicates
    Müller. Associated publication: 10.1021/jacsau.3c00475.
    Dataset
  61. Performance polyamides built on a sustainable carbohydrate core
    Luterbacher, Marti. Associated publication: 10.1038/s41893-024-01298-7.
    Dataset
  62. Probing Surface Transformations of Lanthanum Nickelate Electrocatalysts during Oxygen Evolution Reaction
    Müller. Associated publication: 10.1021/jacs.4c00863.
    Dataset
  63. Reaction-Induced Metal-Metal Oxide Interactions in Pd In2O3/ZrO2 Catalysts Drive Selective and Stable CO2 Hydrogenation to Methanol
    Pérez-Ramírez. Associated publication: 10.1002/anie.202306563.
    Dataset
  64. Reactivity Switch of Platinum with Gallium: From Reverse Water Gas Shift to Methanol Synthesis
    Copéret. Associated publication: 10.1021/jacs.4c01144.
    Dataset
  65. Structure and Role of a Ga-Promoter in Ni-Based Catalysts for the Selective Hydrogenation of CO2 to Methanol
    Müller. Associated publication: 10.1021/jacsau.3c00677.
    Dataset
  66. The Impact of Oxygen Surface Coverage and Carbidic Carbon on the Activity and Selectivity of Two-Dimensional Molybdenum Carbide (2D-Mo2C) in Fischer–Tropsch Synthesis
    Müller. Associated publication: 10.1021/acscatal.3c03956.
    Dataset
  67. The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for activity
    Milton.
    Dataset
  68. The role of chemical and solvent-based recycling within a sustainable circular economy for plastics
    Hellweg. Associated publication: 10.1016/j.scitotenv.2023.167586.
    Software
  69. Tracking Coordination Environment and Reaction Intermediates in Homogeneous and Heterogeneous Epoxidation Catalysts via Ti L2,3-Edge Near-Edge X-ray Absorption Fine Structures
    Copéret. Associated publication: 10.1021/jacs.3c12831.
    Dataset
  70. philpreikschas/operando-ir: v0.1.1
    Pérez-Ramírez. Associated publication: 10.1038/s41467-024-47447-6.
    Dataset
  71. Raw Supplementary information for the article "Benzylic C(sp3)-H Azidation: Copper vs Iron Catalysis"
    Waser. Associated publication: 10.1002/hlca.202400004.
    Dataset
  72. The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for activity
    Milton. Associated publication: 10.1021/jacsau.3c00567.
    Dataset
  73. GAUCHE: A Library for Gaussian Processes in Chemistry
    Schwaller. Associated publication: 10.48550/arxiv.2212.04450.
    Software
  74. An artificial nickel chlorinase based on the biotin–streptavidin technology
    Ward. Associated publication: 10.1039/d3cc05847f.
    Dataset
  75. Artificial Metalloenzyme Catalyzed Enantioselective Carboamination of Alkenes
    Ward. Associated publication: 10.1002/cctc.202400365.
    Dataset
  76. Clipboard-to-SMILES-Converter
    Schwaller, Laino. Associated publication: 10.1002/ail2.91.
    Software
  77. Data and code for "3DReact: Geometric Deep Learning for Chemical Reactions"
    Krause, Corminboeuf. Associated publication: 10.1021/acs.jcim.4c00104.
    Dataset
  78. Dataset supporting "Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States"
    Corminboeuf. Associated publication: 10.1021/acs.jpclett.4c01657.
    Dataset
  79. Dataset supporting Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions
    Corminboeuf. Associated publication: 10.1021/acscatal.4c01175.
    Dataset
  80. Dataset: Embracing Data Science in Catalysis Research
    Pérez-Ramírez. Associated publication: 10.1038/s41929-024-01150-3.
    Dataset
  81. Dataset:  CO Cofeeding Affects Product Distribution in CH3Cl Coupling over ZSM-5 Zeolite: Pressure Twists the Plot
    Pérez-Ramírez, Bodi. Associated publication: 10.1002/ange.202401060.
    Dataset
  82. FG-dataset
    Associated publication: 10.1038/s43588-023-00437-y.
    Dataset
  83. HSQC0
    Luterbacher. Associated publication: 10.1002/ange.202404442.
    Software
  84. Is lithium from geothermal brines the sustainable solution for Li-ion batteries?
    Hellweg. Associated publication: 10.1016/j.rser.2024.114456.
    Dataset
  85. ODEFormer: Symbolic Regression of Dynamical Systems with Transformers
    Schwaller. Associated publication: 10.48550/arxiv.2310.05573.
    Software
  86. amuse
    Associated publication: 10.1039/d3dd00163f.
    Software
  87. https://github.com/rxn4chemistry/rxn4chemistry
    Laino. Associated publication: 10.1038/s41524-024-01290-x.
    Software
  88. operando-ir
    Pérez-Ramírez. Associated publication: 10.1038/s41467-024-47447-6.
    Software
  89. Absolute Sustainability Assessment of Flue Gas Valorization to Ammonia and Synthetic Natural Gas
    Guillén-Gosálbez.
    Dataset
  90. An Artificial [Fe4S4]-Containing Metalloenzyme for the Reduction of CO2 to Hydrocarbons
    Ward. Associated publication: 10.1021/jacs.3c03546.
    Dataset
  91. Artificial Metalloenzyme-Catalyzed Enantioselective Amidation via Nitrene Insertion in Unactivated C(sp3)–H Bonds
    Ward. Associated publication: 10.1021/jacs.3c03969.
    Dataset
  92. Artificial Metalloenzymes with Two Catalytic Cofactors for Tandem Abiotic Transformations
    Hu, Ward. Associated publication: 10.1002/anie.202422783.
    Dataset
  93. Biodiversity impacts of recent land-use change driven by increases in agri-food imports
    Hellweg. Associated publication: 10.1038/s41893-024-01433-4.
    Dataset
  94. CIBO
    Waser, Corminboeuf. Associated publication: 10.1039/d4dd00225c.
    Softwarereaction optimization
  95. ChemCrow: Augmenting large-language models with chemistry tools
    Schwaller. Associated publication: 10.1038/s42256-024-00832-8.
    Dataset
  96. Chemoselective Pd-Based Dyotropic Rearrangement: Fluorocyclization and Regioselective Wacker Reaction of Homoallylic Amides
    Zhu. Associated publications: 10.1021/jacs.4c07706, 10.1021/jacs.4c13359.
    Publication
  97. Copper-Phosphonate Lamella Intermediates Control the Shape of Colloidal Copper Nanocrystals
    Buonsanti. Associated publication: 10.1021/jacs.2c03489.
    Dataset
  98. Cross-Coupling of Mo- and V-Nitrogenases Permits Protein-Mediated Protection from Oxygen Deactivation
    Milton. Associated publication: 10.1002/cbic.202400585.
    Dataset
  99. CyclAmidImid
    Buller. Associated publication: 10.1021/acscatal.4c04474.
    PublicationEnzmye selection
  100. DATA FOR Atom-by-atom design of Cu/ZrOx clusters on MgO for CO2 hydrogenation using liquid-phase atomic layer deposition
    Luterbacher. Associated publication: 10.1038/s41929-024-01236-y.
    Dataset
  101. DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surface
    Luber. Associated publication: 10.1016/j.isci.2025.112045.
    Datasetthermodynamic property prediction
  102. Data Set for the Journal Article "Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks"
    Reiher. Associated publication: 10.1021/acs.jpca.4c03936.
    Dataset
  103. Data for: "A Halted Photodeposition Technique Controls Co-Catalyst Loading and Morphology on Organic Semiconductor Nanoparticles for Solar H2 Production"
    Sivula. Associated publication: 10.1002/aenm.202403372.
    Dataset
  104. Dataset and code: One-tenth of EU's biomethane potential combined with carbon capture and storage can shift the region's ammonia production to net-zero
    Guillén-Gosálbez. Associated publication: 10.1016/j.oneear.2024.11.005.
    Dataset
  105. Dataset for "Integrating emerging technologies deployed at scale within prospective life cycle assessments"
    Guillén-Gosálbez. Associated publication: 10.1016/j.spc.2024.08.016.
    Dataset
  106. Dataset for Reactivity and Mechanism of Recoverable Pd1@C3N4 Single-Atom 2 Catalyst in Buchwald−Hartwig Aminations
    Pérez-Ramírez, Nachtegaal. Associated publication: 10.1021/acscatal.4c05134.
    Datasetsingle atom catalyst
  107. Dataset for Understanding and Controlling Reactivity Patterns of Pd1@C3N4‑Catalyzed Suzuki−Miyaura Couplings
    Pérez-Ramírez, Nachtegaal. Associated publication: 10.1021/acscatal.4c03531.
    Datasetsingle atom catalyst
  108. Dataset for publication "(Bi)carbonate Precipitation and Gas Diffusion Electrode Stability Coexist during Pulsed Electrochemical CO2 Reduction"
    Battaglia. Associated publication: 10.1021/acsenergylett.4c03042.
    Dataset
  109. Dataset of biocatalyzed reactions
    Laino. Associated publication: 10.1016/j.csbj.2024.04.012.
    DatasetEnzyme Engineering
  110. Dataset: Nitrogen fixation and hydrogen evolution by sterically encumbered Mo-nitrogenase
    Milton. Associated publication: 10.1021/jacsau.3c00165.
    Dataset
  111. DeepCV code for "A metadynamics study of water oxidation reactions at (001)-WO3/liquid-water interface"
    Luber. Associated publication: 10.1016/j.checat.2024.101085.
    Softwarethermodynamic property prediction
  112. Design of technical ZnO/ZrO2 catalysts for CO2 hydrogenation to green methanol
    Jeschke, Pérez-Ramírez.
    Dataset
  113. Designer phospholipid capping ligands for soft metal halide nanocrystals
    Kovalenko. Associated publication: 10.1038/s41586-023-06932-6.
    Publicationcompound characterization
  114. Directed Evolution of an Artificial Hydroxylase Based on a Thermostable Human Carbonic Anhydrase Protein
    Ward. Associated publication: 10.1021/acscatal.4c04163.
    Dataset
  115. Droplet-based Microfluidics Reveals Insights into Cross-Coupling Mechanisms over Single-Atom Heterogeneous Catalysts
    Pérez-Ramírez, deMello. Associated publication: 10.1002/anie.202401056.
    Dataset
  116. Enriching productive mutational paths accelerates enzyme evolution
    Krause, Buller. Associated publication: 10.1038/s41589-024-01712-3.
    Publication
  117. Environmental footprint of Internet consumption
    Guillén-Gosálbez. Associated publication: 10.1038/s41467-024-47621-w.
    Dataset
  118. GEMS
    Buller. Associated publication: 10.1101/2024.12.09.627482.
    PublicationEnzyme Engineering
  119. Hybrid Oxide Coatings Generates Stable Cu Catalysts for CO2 Electroreduction
    Buonsanti. Associated publication: 10.1038/s41563-024-01819-x.
    Dataset
  120. Increasing Precursor Reactivity Enables Continuous Tunability of Copper Nanocrystals from Single-Crystalline to Twinned and Stacking Fault-Lined
    Buonsanti. Associated publication: 10.1021/jacs.4c12905.
    Dataset
  121. Integrated Conversion of Lignocellulosic Biomass to Bio-Based Amphiphiles using a Functionalization-Defunctionalization Approach
    Luterbacher. Associated publication: 10.1002/anie.202312823.
    Dataset
  122. Inverse design of singlet fission materials with uncertainty-controlled genetic optimization
    Corminboeuf, Jorner. Associated publication: 10.1002/anie.202415056.
    DatasetInverse designSinglet fission
  123. Leveraging Infrared Spectroscopy for Automated Structure Elucidation
    Laino. Associated publication: 10.1039/d5dd00131e.
    DatasetTraining set selection
  124. LitChemPlast database
    Wang, Hellweg. Associated publication: 10.1021/acs.estlett.4c00355.
    Dataset
  125. Mapping Catalyst–Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions
    Corminboeuf, Cramer. Associated publication: 10.1002/chem.202200399.
    Dataset
  126. Mechanochemically-derived Fe atoms on defective boron nitride for stable propylene production
    Jeschke, Pérez-Ramírez. Associated publication: 10.1039/d4ey00123k.
    Dataset
  127. Methoxycyclization of 1,5-Enynes by Coinage Metal Catalysts: Is Gold Always Superior?
    Corminboeuf. Associated publication: 10.1002/hlca.202100134.
    Dataset
  128. Net-zero transition of the global chemical industry with CO2-feedstock by 2050: feasible yet challenging
    Guillén-Gosálbez, Hellweg. Associated publication: 10.1039/D2GC03047K.
    Dataset
  129. OpenNMT-py
    Laino. Associated publication: 10.26434/chemrxiv.13273310.v1.
    Software
  130. OpenNMT-py
    Laino. Associated publication: 10.1038/s42256-021-00319-w.
    Software
  131. Operando Laser Scattering: Probing the Evolution of Local pH Changes on Complex Electrode Architectures
    Broekmann. Associated publication: 10.1149/1945-7111/ac1212.
    Dataset
  132. PSE evolve
    Luterbacher. Associated publications: 10.1016/j.cej.2024.153524, 10.1021/acssuschemeng.4c03799.
    Dataset
  133. Porous polyisothiocyanurates for selective palladium recovery and heterogeneous catalysis
    Copéret, Coskun, Nachtegaal. Associated publication: 10.1016/j.chempr.2022.05.009.
    Dataset
  134. RAFT polymerization of renewable monomers with dithiobenzoates: Effect of Z-group substituents and reaction conditions
    Anastasaki. Associated publication: 10.1016/j.eurpolymj.2023.112721.
    Datasetcompound characterization
  135. Raw data for the article "Enamine Synthesis via Regiocontrolled 6-endo-dig and 5-exo-dig Tethered Carboamination of Propargylic Alcohols"
    Waser. Associated publication: 10.1002/anie.202411383.
    Datasetcompound characterization
  136. Raw data for the article "ICP–MS Assisted EDX Tomography: A Robust Method for Studying Electrolyte Penetration Phenomena in Gas Diffusion Electrodes Applied to CO₂ Electrolysis"
    Broekmann, Haussener. Associated publication: 10.1002/smtd.202400200.
    Dataset
  137. Raw data for the article "Organic Dye Photocatalyzed Synthesis of Functionalized Lactones and Lactams via a Cyclization-Alkynylation Cascade"
    Waser.
    Dataset
  138. Region-specific sourcing of lignocellulose residues as renewable feedstocks for a net-zero chemical industry
    Guillén-Gosálbez, Wang, Hellweg. Associated publication: 10.1021/acs.est.4c03005.
    Dataset
  139. Repurposing myoglobin into an abiological asymmetric ketoreductase
    Ward. Associated publication: 10.1016/j.chempr.2024.06.010.
    Dataset
  140. Resolved Exiobase version 3 (REX3)
    Hellweg. Associated publication: 10.1038/s41893-024-01433-4.
    Model
  141. Supplementary Information - Data Envelopment Analysis of Long-Term Chemical Storage Routes
    Guillén-Gosálbez. Associated publication: 10.1016/j.spc.2024.11.030.
    Dataset
  142. Surface Coordination Chemistry of Graphitic Carbon Nitride from Ag Molecular Probes
    Copéret.
    Dataset
  143. Surface Coordination Chemistry of Graphitic Carbon Nitride from Ag Molecular Probes
    Copéret. Associated publication: 10.1002/anie.202417428.
    Dataset
  144. The effect of two ecological factors upon the inversion frequencies in D. melanogaster cage population.
    Copéret, Müller.
    Dataset
  145. Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives
    Corminboeuf. Associated publication: 10.1039/D2SC06793E.
    Dataset
  146. ZnO-Promoted Inverse ZrO2–Cu Catalysts for CO2-Based Methanol Synthesis under Mild Conditions
    Pérez-Ramírez. Associated publication: 10.1021/acssuschemeng.1c04751.
    Dataset
  147. biomass_sourcing
    Guillén-Gosálbez, Wang, Hellweg. Associated publication: 10.1021/acs.est.4c03005.
    Model
  148. https://doi.org/10.5281/zenodo.12514988
    Luterbacher, Bodi. Associated publication: 10.1038/s41467-024-50724-z.
    Dataset
  149. lcmd-epfl/volcanic: Locked release for Zenodo.
    Corminboeuf. Associated publication: 10.1038/s41596-022-00726-2.
    Dataset
  150. raw data for the article "Photocatalyzed Azidofunctionalization of Alkenes via Radical-Polar Crossover"
    Waser, Corminboeuf. Associated publication: 10.1002/anie.202420455.
    Datasetcompound characterization
  151. rlaplaza/spock: Release for the manuscript
    Corminboeuf. Associated publication: 10.1021/acscatal.5c00412.
    Software
  152. sfa_flooring
    Wang, Hellweg. Associated publication: 10.1021/acs.est.4c04164.
    Model

    153. 2023

  153. ART Polymerization Networks
    Reiher. Associated publication: 10.1021/acs.jcim.3c00102.
    Dataset
  154. An evolved artificial radical cyclase enables the construction of bicyclic terpenoid scaffolds via an H-atom transfer pathway
    Ward. Associated publication: 10.1038/s41557-024-01562-5.
    Dataset
  155. Chemical compounds standardization with language models
    Laino. Associated publication: 10.1088/2632-2153/ace878.
    Software
  156. Controlling the selectivity of the hydrogenolysis of polyamides catalysed by ceria-supported metal nanoparticles
    Dyson. Associated publication: 10.1038/s41467-023-42246-x.
    Dataset
  157. Data to support the article "Benchmarking machine-readable vectors of chemical reactions on computed activation barriers"
    Corminboeuf. Associated publication: 10.1039/d3dd00175j.
    Dataset
  158. Dataset for Quantitative description of metal center organization in single-atom catalysts
    Pérez-Ramírez. Associated publication: 10.1002/adma.202307991.
    Dataset
  159. Dataset for publication "Parallel experiments in electrochemical CO2 reduction enabled by standardized analytics"
    Battaglia. Associated publication: 10.1038/s41929-024-01172-x.
    Dataset
  160. Enhanced deep-learning model for carbon footprints of chemicals
    Hellweg. Associated publication: 10.1021/acssuschemeng.3c07038.
    Dataset
  161. Evidence of bifunctionality of carbons and metal atoms in catalyzed acetylene hydrochlorination
    Jeschke, Pérez-Ramírez. Associated publication: 10.1038/s41467-023-41344-0.
    Dataset
  162. LibGENiE – A bioinformatic pipeline for the design of information-enriched enzyme libraries
    Buller. Associated publication: 10.1016/j.csbj.2023.09.013.
    Dataset
  163. Raw data for the article "One-Pot Synthesis of Functionalized Bis(trifluoromethylated) Benziodoxoles from Iodine(I) Precursors"
    Waser. Associated publication: 10.1039/d3cc04525k.
    Dataset
  164. Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning"
    Laino, Reiher. Associated publication: 10.1039/d3dd00006k.
    Dataset
  165. Surface chemistry dictates the enhancement of luminescence and stability of InP QDs upon c-ALD ZnO hybrid shell growth
    Buonsanti. Associated publication: 10.1021/jacsau.3c00457.
    Dataset
  166. The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis
    Buller. Associated publication: 10.1038/s41929-023-01018-y.
    Dataset
  167. Dataset of Computational prediction of complex cationic rearrangement outcomes
    Associated publication: 10.1038/s41586-023-06854-3.
    Software
  168. Electrostatic [FeFe]-hydrogenase–carbon nitride assemblies for efficient solar hydrogen production
    Milton. Associated publication: 10.1039/d4sc00640b.
    Dataset
  169. M-ZnZrOx
    Associated publication: 10.1038/s41467-024-47447-6.
    Dataset
  170. NC_proximity_effects_TEM
    Pérez-Ramírez. Associated publication: 10.1002/adma.202307991.
    Dataset
  171. Pd_cross_coupling_droplet_XAS
    Associated publication: 10.1002/anie.202401056.
    Dataset
  172. Pt_acetylene_hydrochlorination
    Associated publication: 10.1038/s41467-023-41344-0.
    Dataset
  173. Reaction-agnostic featurization of bidentate ligands for Bayesian ridge regression of enantioselectivity
    Waser, Corminboeuf. Associated publication: 10.1021/acscatal.4c02452.
    Dataset
  174. A customized Bayesian algorithm to optimize enzyme-catalyzed reactions
    Ward.
    Dataset
  175. Dataset for "Automated prediction of ground state spin for transition metal complexes"
    Corminboeuf. Associated publication: 10.1039/d4dd00093e.
    Dataset
  176. Dataset for "Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design"
    Corminboeuf. Associated publication: 10.1002/adma.202305602.
    Dataset
  177. Dataset of Biomimetic tail-to-head terpene cyclizations using the resorcin[4]arene capsule catalyst
    Associated publication: 10.1038/s41596-023-00919-3.
    Dataset
  178. Dataset supporting "A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target"
    Corminboeuf. Associated publication: 10.1039/d3sc06208b.
    Dataset
  179. Dataset supporting "From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials"
    Corminboeuf. Associated publication: 10.1021/acs.jcim.3c01953.
    Dataset
  180. Dataset supporting Engineering frustrated lewis pair active sites in porous organic scaffolds for catalytic CO₂ hydrogenation
    Corminboeuf. Associated publication: 10.1021/jacs.4c01890.
    Dataset
  181. Datasets used in Aligned Diffusion Schroedinger Bridges
    Krause. Associated publication: 10.48550/arxiv.2302.11419.
    Software
  182. Leveraging large language models for predictive chemistry
    Schwaller. Associated publication: 10.1038/s42256-023-00788-1.
    Dataset
  183. Manganese Transfer Hydrogenases Based on the Biotin‐Streptavidin Technology
    Ward. Associated publication: 10.1002/anie.202311896.
    Dataset
  184. reply-physics-reactions
    Corminboeuf. Associated publication: 10.1088/2632-2153/acee43.
    Software
  185. sac_ml
    Associated publication: 10.1039/d3ta05898k.
    Dataset
  186. A Cation Concentration Gradient Approach to Tune the Selectivity and Activity of CO2 Electroreduction
    Hu. Associated publication: 10.1002/anie.202214173.
    Dataset
  187. A Customized Bayesian Algorithm to Optimize Enzyme-Catalyzed Reactions
    Ward. Associated publication: 10.1021/acssuschemeng.3c02402.
    Dataset
  188. Absolute environmental sustainability assessment of renewable dimethyl ether fuelled heavy-duty trucks
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D2SE01409B.
    Dataset
  189. Activation in the rate of oxygen release of Sr0.8Ca0.2FeO3−δ through removal of secondary surface species with thermal treatment in a CO2-free atmosphere
    Müller. Associated publication: 10.1039/d2ta09102j.
    Dataset
  190. Assessing the Environmental Potential of Hydrogen from Waste Polyethylene
    Guillén-Gosálbez. Associated publication: 10.1016/B978-0-323-85159-6.50322-5.
    Dataset
  191. Assessing the environmental benefit of palladium-based single-atom heterogeneous catalysts for Sonogashira coupling
    Guillén-Gosálbez, Pérez-Ramírez, Marti. Associated publication: 10.1039/D2GC01853E.
    Dataset
  192. Bayesian Symbolic Learning to Build Analytical Correlations from Rigorous Process Simulations: Application to CO2 Capture Technologies
    Guillén-Gosálbez. Associated publication: 10.1021/acsomega.2c04736.
    Dataset
  193. Boosting Nitrate to Ammonia Electroconversion through Hydrogen Gas Evolution over Cu-foam@mesh Catalysts
    Broekmann. Associated publication: 10.1021/acscatal.3c00716.
    Dataset
  194. CO2 Conversion at High Current Densities: Stabilization of Bi(III) Containing Electrocatalysts under CO2 Gas Flow Conditions
    Broekmann.
    Dataset
  195. Chlorination of arenes via the degradation of toxic chlorophenols
    Dyson.
    Dataset
  196. Chlorine-Promoted Copper Catalysts for CO2 Electroreduction into Highly Reduced Products
    Pérez-Ramírez. Associated publication: 10.1016/j.xcrp.2023.101294.
    Dataset
  197. Combining Atomic Layer Deposition with Surface Organometallic Chemistry to Enhance Atomic-Scale Interactions and Improve the Activity and Selectivity of Cu–Zn/SiO2 Catalysts for the Hydrogenation of CO2 to Methanol
    Copéret, Müller, Nachtegaal. Associated publication: 10.1021/jacsau.3c00319.
    Dataset
  198. Data Set for Copper-Catalyzed Benzylic Functionalization of Lignin-Derived Monomers
    Hu. Associated publication: 10.1002/cssc.202300703.
    Dataset
  199. Data for "Transparent Porous Conductive Substrates for Gas-Phase Photoelectrochemical Hydrogen Production"
    Sivula. Associated publication: 10.1002/adma.202208740.
    Dataset
  200. Data for article "Solid-State NMR Spectra of Protons and Quadrupolar Nuclei at 28.2 T: Resolving Signatures of Surface Sites with Fast Magic Angle Spinning"
    Copéret. Associated publication: 10.1021/jacsau.2c00510.
    Dataset
  201. Data from: Cu+ transient species mediate Cu catalyst reconstruction during CO2 electroreduction
    Buonsanti. Associated publication: 10.1038/s41929-023-01070-8.
    Dataset
  202. Data set for the journal article: Colloidal-ALD Grown Metal Oxide Shells Enable the Synthesis of Photoactive Ligand/ Nanocrystal Composite Materials
    Buonsanti. Associated publication: 10.1021/jacs.3c01439.
    Dataset
  203. Data set for the journal article: Social life cycle assessment of green methanol and benchmarking against conventional fossil methanol
    Guillén-Gosálbez. Associated publication: 10.1016/j.scitotenv.2022.153840.
    Dataset
  204. Data set for the journal  article "Hydrogen dissociation sites on indium-based ZrO2-supported catalysts for hydrogenation of CO2 to methanol"
    Müller. Associated publication: 10.1016/j.cattod.2021.04.010.
    Dataset
  205. Data set for the journal  article: Site-Specific Protein Ubiquitylation Using an Engineered, Chimeric E1 Activating Enzyme and E2 SUMO Conjugating Enzyme Ubc9
    Associated publication: 10.1021/acscentsci.1c01490.
    Dataset
  206. Data-Driven Elucidation of Flavor Chemistry
    Hellweg. Associated publication: 10.1021/acs.jafc.3c00909.
    Dataset
  207. Dataset and Code for the Research Paper: "A Smile is All You Need: Predicting Limiting Activity Coefficients from SMILES with Natural Language Processing."
    Bardow. Associated publication: 10.1039/D2DD00058J.
    Dataset
  208. Dataset for "Importance of Substrate Pore Size and Wetting Behavior in Gas Diffusion Electrodes for CO2 Reduction"
    Battaglia. Associated publication: 10.1021/acsaem.2c03054.
    Dataset
  209. Dataset for Colloidal CsPbX3 Nanocrystals with Thin Metal Oxide Gel Coatings
    Kovalenko. Associated publication: 10.1021/acs.chemmater.2c03562.
    Dataset
  210. Dataset for Precursor Nuclearity and Ligand Effects in Atomically-Dispersed Heterogeneous Iron Catalysts for Alkyne Semi-Hydrogenation
    Pérez-Ramírez. Associated publication: 10.1002/cctc.202100235.
    Dataset
  211. Dataset for Process design within planetary boundaries: Application to CO2 based methanol production
    Guillén-Gosálbez. Associated publication: 10.1016/j.ces.2021.116891.
    Dataset
  212. Dataset for Reaction-Induced Formation of Stable Mononuclear Cu(I)Cl Species on Carbon for Low-Footprint Vinyl Chloride Production
    Guillén-Gosálbez, Jeschke, Pérez-Ramírez, Nachtegaal. Associated publication: 10.1002/adma.202211464.
    Dataset
  213. Dataset: Economic and Environmental Barriers of CO2‑Based Fischer−Tropsch Electro-Diesel
    Guillén-Gosálbez. Associated publication: 10.1021/acssuschemeng.2c01983.
    Dataset
  214. Dataset: Facile functionalization of carbon electrodes for efficient electroenzymatic hydrogen production
    Broekmann, Milton. Associated publication: 10.1021/jacsau.2c00551.
    Dataset
  215. Dataset: The implications of microalgae biofuel production for the heavy-duty transport sector under planetary boundary perspective
    Guillén-Gosálbez. Associated publication: 10.1021/acssuschemeng.3c00750.
    Dataset
  216. Deciphering the structural dynamics in molten salt-promoted MgO-based CO2 sorbents and their role in the CO2 uptake. Open data access
    Müller. Associated publication: 10.1126/sciadv.adg5690.
    Dataset
  217. DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space
    Luber. Associated publication: 10.1021/acs.jcim.2c00883.
    Dataset
  218. Design of Flame-Made ZnZrOx Catalysts for Sustainable Methanol Synthesis from CO2
    Jeschke, Pérez-Ramírez, Stark. Associated publication: 10.1002/aenm.202204122.
    Dataset
  219. Diformylxylose as a new polar aprotic solvent produced from renewable biomass
    Luterbacher. Associated publication: 10.1039/D1GC00641J.
    Dataset
  220. Direct conversion of lignin to functionalized diaryl ethers via oxidative cross-coupling
    Dyson. Associated publications: 10.1038/s41557-024-01462-8, 10.1038/s41467-023-38534-1.
    Dataset
  221. Droplet-Based Microfluidics Platform for the Synthesis of Single-Atom Heterogeneous Catalysts
    Pérez-Ramírez, deMello. Associated publication: 10.1002/sstr.202200284.
    Dataset
  222. Economic and Environmental Performance of an Integrated CO2 Refinery
    Guillén-Gosálbez. Associated publication: 10.1021/acssuschemeng.2c06724.
    Dataset
  223. Effects of surface wettability on (001)-WO3 and (100)-WSe2 : A spin-polarized DFT-MD study
    Sivula, Luber. Associated publication: 10.1016/j.apsusc.2022.154203.
    Dataset
  224. Elucidating the transition between CO2 physisorption and chemisorption in 1,2,4-triazolate ionic liquids at a molecular level
    Dyson. Associated publication: 10.1016/j.cej.2022.134956.
    Dataset
  225. Energy crisis in Europe enhances the sustainability of green chemicals
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D3GC01053H.
    Dataset
  226. Enhancing diversity in language based models for single-step retrosynthesis
    Laino. Associated publication: 10.1039/d2dd00110a.
    Dataset
  227. Environmental Sustainability Assessment of Hydrogen from Waste Polymers
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1021/acssuschemeng.2c05729.
    Dataset
  228. Environmental and economic potential of decentralised electrocatalytic ammonia synthesis powered by solar energy
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D2EE02683J.
    Dataset
  229. Environmental sustainability assessment of large-scale hydrogen production using prospective life cycle analysis
    Guillén-Gosálbez. Associated publication: 10.1016/j.ijhydene.2022.11.044.
    Dataset
  230. Evaluation of the potential use of e-fuels in the European aviation sector: a comprehensive economic and environmental assessment including externalities
    Guillén-Gosálbez. Associated publication: 10.1039/D2SE00757F.
    Dataset
  231. Flame-made ternary Pd-In2O3-ZrO2 catalyst with enhanced oxygen vacancy generation for CO2 hydrogenation to methanol
    Jeschke, Pérez-Ramírez, Stark, Nachtegaal. Associated publication: 10.1038/s41467-022-33391-w.
    Dataset
  232. GAME-Net
    Associated publication: 10.1038/s43588-023-00437-y.
    Dataset
  233. Hybridization of Fossil- and CO2-Based Routes for Ethylene Production using Renewable Energy
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1002/cssc.202001312.
    Dataset
  234. Implications of Ga Promotion and Metal-Oxide Interface from Tailored PtGa Propane Dehydrogenation Catalysts Supported on Carbon
    Copéret. Associated publication: 10.1039/d3sc04711c.
    Dataset
  235. Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis
    Laino, Pérez-Ramírez. Associated publication: 10.1038/s41467-023-43836-5.
    Dataset
  236. Legacy and Emerging Plasticizers and Stabilizers in PVC Floorings - Rawdata
    Wang, Hellweg. Associated publication: 10.1021/acs.est.3c04851.
    Dataset
  237. Life Cycle Assessment (LCA) calculations for the article "Geminal-atom catalysis for cross-coupling"
    Guillén-Gosálbez.
    Dataset
  238. Low-Valent Manganese Atoms Stabilized on Ceria for Nitrous Oxide Synthesis
    Jeschke, Pérez-Ramírez. Associated publication: 10.1002/adma.202211260.
    Dataset
  239. Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space
    Luber. Associated publication: 10.1021/acs.jpclett.1c04004.
    Dataset
  240. Mechanistic classification and benchmarking of polyolefin depolymerization over silica-alumina-based catalysts
    Dyson. Associated publication: 10.1038/s41467-022-32563-y.
    Dataset
  241. Multi-Scale Representation Learning on Proteins
    Krause. Associated publication: 10.48550/arXiv.2204.02337.
    Dataset
  242. Navigating within the Safe Operating Space with Carbon Capture On-Board
    Guillén-Gosálbez. Associated publication: 10.1021/acssuschemeng.2c04627.
    Dataset
  243. Pathways to enhance electrochemical CO2 reduction identified through direct pore-level modeling (data for figures)
    Haussener. Associated publication: 10.1039/D3EY00122A.
    Dataset
  244. Peering into buried interfaces with X-rays andelectrons to unveil MgCO3formation during CO2capture in molten salt-promoted MgO
    Müller. Associated publication: 10.1073/pnas.2103971118.
    Dataset
  245. Planetary Boundaries Analysis of Low-Carbon Ammonia Production Routes
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1021/acssuschemeng.1c01915.
    Dataset
  246. Planetary Boundaries Assessment of Flue Gas Valorization into Ammonia and Methane
    Guillén-Gosálbez.
    Dataset
  247. Planetary boundaries analysis of Fischer-Tropsch Diesel for decarbonizing heavy-duty transport
    Guillén-Gosálbez. Associated publication: 10.1016/B978-0-323-85159-6.50328-6.
    Dataset
  248. Planetary boundaries assessment of deep decarbonisation options for building heating in the European Union
    Guillén-Gosálbez. Associated publication: 10.1016/j.enconman.2022.116602.
    Dataset
  249. Pulpo Methanol Case: Case study code & figures
    Guillén-Gosálbez. Associated publication: 10.1111/jiec.13561.
    Software
  250. Raw Data for the Article "Cyclo­penta­dienone triisocyanide iron complexes: general synthesis and crystal structures of tris­­(2,6-di­methyl­phenyl isocyanide)(η4-tetra­phenyl­cyclo­penta­dienone)iron and tris­­(naphthalen-2-yl iso­cyanide)(η4-tetra­phenyl­cyclo­penta­dienone)iron acetone hemisolvate"
    Associated publication: 10.1021/acs.organomet.2c00341.
    Dataset
  251. Raw Data for the Article "Zwitterionic Halido Cyclopentadienone Iron Complexes and Their Catalytic Performance in Hydrogenation Reactions"
    Associated publication: 10.1021/acs.inorgchem.2c04298.
    Dataset
  252. Raw data for article "Acyl-Ethynylbenziodoxolone (acyl-EBX): Access to Ketene Dithio-arylacetals"
    Waser. Associated publication: 10.1021/acs.orglett.3c02869.
    Dataset
  253. Raw data for article "Iron-catalyzed synthesis of α-azido α-amino esters via the alkylazidation of alkenes"
    Waser. Associated publication: 10.1021/acs.orglett.3c02153.
    Dataset
  254. Raw data for the Article "Cyclopentadienone Iron Complex-Catalyzed Hydrogenation of Ketones: An Operando Spectrometric Study Using Pressurized Sample Infusion-Electrospray Ionization-Mass Spectrometry"
    Associated publication: 10.1107/s205698902300498x.
    Dataset
  255. Raw data for the article " Azido-Alkynylation of Alkenes Through Radical-Polar Crossover "
    Waser. Associated publication: 10.1039/d3sc03309k.
    Dataset
  256. Raw data for the article "Effective perspiration is essential to uphold the stability of zero-gap MEA-based cathodes used in CO2 electrolysers"
    Broekmann. Associated publication: 10.1039/D2TA06965B.
    Dataset
  257. Raw data for the article "The role of ionomers in the electrolyte management of zero-gap MEA-based CO2 electrolysers: A Fumion vs. Nafion comparison''
    Broekmann. Associated publication: 10.1016/j.apcatb.2023.122885.
    Dataset
  258. Raw data for the article "Unwrap Them First: Operando Potential-induced Activation Is Required when Using PVP-Capped Ag Nanocubes as Catalysts of CO₂ Electroreduction"
    Broekmann. Associated publication: 10.2533/chimia.2021.163.
    Dataset
  259. Raw data for the article: High-throughput computational solvent screening for lignocellulosic biomass processing
    Luterbacher. Associated publication: 10.1016/j.cej.2022.139476.
    Dataset
  260. Reaction Environment Design for Multigram Synthesis via Sonogashira Coupling over Heterogeneous Palladium Single-Atom Catalysts
    Pérez-Ramírez, Marti. Associated publication: 10.1021/acssuschemeng.3c04183.
    Publicationsingle atom catalyst
  261. Regionalized life cycle assessment of present and future lithium production for Li-ion batteries
    Hellweg. Associated publication: 10.1016/j.resconrec.2022.106611.
    Dataset
  262. Reversible transformation of sub-nanometer Ga-based clusters to isolated [4]Ga(4Si) sites creates active centers for propane dehydrogenation
    Müller. Associated publication: 10.1039/d3cy01446k.
    Dataset
  263. Selectivity Control in Palladium-Catalyzed CH2Br2 Hydrodebromination on Carbon-Based Materials by Nuclearity and Support Engineering
    Pérez-Ramírez, Nachtegaal. Associated publication: 10.1021/acscatal.2c06394.
    Dataset
  264. Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment"
    Reiher. Associated publication: 10.1063/5.0136526.
    Dataset
  265. Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and  Retrosynthesis Planning"
    Laino, Reiher.
    Dataset
  266. Supporting Information for the article "Exploring Photoredox-Catalyzed (Re)functionalizations with Core-Modified Benziodoxolones"
    Waser. Associated publication: 10.1002/hlca.202200161.
    Dataset
  267. The promotional role of Mn in CO2 hydrogenation over Rh-based catalysts from a surface organometallic chemistry approach
    Copéret. Associated publication: 10.1039/D3SC01163A.
    Dataset
  268. The role of hydrogen in heavy transport to operate within planetary boundaries
    Guillén-Gosálbez. Associated publication: 10.1039/D1SE00790D.
    Dataset
  269. The structural evolution of Mo2C and Mo2C/SiO2 under dry reforming of methane conditions: morphology and support effects
    Müller. Associated publication: 10.1039/D2CY00729K.
    Dataset
  270. Trade-offs between Sustainable Development Goals in carbon capture and utilisation
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D2EE01153K.
    Dataset
  271. Ultrahigh Mass Activity Pt Entities Consisting of Pt Single atoms, Clusters, and Nanoparticles for Improved Hydrogen Evolution Reaction
    Nachtegaal. Associated publication: 10.1002/smll.202205885.
    Dataset
  272. Understanding the language of molecules: Predicting pure component parameters for the PC-SAFT equation of state from SMILES: PC-SAFT-Parameter.csv
    Bardow. Associated publication: 10.1039/d4dd00077c.
    Datasetthermodynamic property prediction
  273. equidock_public
    Krause. Associated publication: 10.48550/arXiv.2111.07786.
    Software
  274. lcmd-epfl/MLKRR: First release!
    Corminboeuf. Associated publication: 10.1088/2632-2153/ac8e4f.
    Dataset
  275. lcmd-epfl/mlr_organocatalyst_fragments: Zenodo deposited version of the code and data
    Corminboeuf. Associated publication: 10.1039/D2QO00550F.
    Dataset
  276. lcmd-epfl/molassembler_script: Zenodo release updater
    Reiher, Corminboeuf. Associated publication: 10.1039/D2SC01714H.
    Dataset
  277. raw characterization data for the article "Synthesis of Propargyl Silanes from Terminal Alkynes via a Migratory Sonogashira Reaction"
    Waser. Associated publication: 10.1039/D3CC01847D.
    Dataset
  278. raw data for the article "Copper(I)-BOX Catalyzed Asymmetric 3-Component Reaction for the Synthesis of Trifluoromethylated Propargylic Ethers and Anilines"
    Waser. Associated publication: 10.1002/anie.202305776.
    Dataset

    279. 2022

  279. Sustainable polyesters via direct functionalization of lignocellulosic sugars
    Luterbacher, Marti.
    Dataset
  280. Cu-CO3
    Pérez-Ramírez. Associated publication: 10.1021/jacs.3c08079.
    Dataset
  281. FG-dataset (DFT)
    Associated publication: 10.1038/s43588-023-00437-y.
    Dataset
  282. Mn_SAC_N2O
    Jeschke, Pérez-Ramírez. Associated publication: 10.1002/adma.202211260.
    Dataset
  283. A generalized machine learning framework to predict the space-time yield of methanol from thermocatalytic CO2 hydrogenation
    Pérez-Ramírez. Associated publication: 10.1016/j.apcatb.2022.121530.
    Dataset
  284. Algorithm-aided engineering of aliphatic halogenase WelO5* for the asymmetric late-stage functionalization of soraphens
    Buller. Associated publication: 10.1038/s41467-022-27999-1.
    Dataset
  285. Altering Oxygen Binding by Redox-Inactive Metal Substitution to Control Catalytic Activity: Oxygen Reduction on Manganese Oxide Nanoparticles as a Model System
    Müller. Associated publication: 10.1002/anie.202217186.
    Dataset
  286. An Artificial Metalloenzyme Based on a Copper Heteroscorpionate Enables sp3 C–H Functionalization via Intramolecular Carbene Insertion
    Ward. Associated publication: 10.1021/jacs.2c03311.
    Dataset
  287. Catalytic Synergies in Bimetallic Ru-Pt Single-Atom Catalysts via Speciation Control
    Pérez-Ramírez, Nachtegaal. Associated publication: 10.1002/adfm.202206513.
    Dataset
  288. Chemical Looping Partial Oxidation of Methane: Reducing Carbon Deposition through Alloying
    Müller. Associated publication: 10.1021/acs.energyfuels.2c01345.
    Dataset
  289. Colloidal-ALD Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex
    Buonsanti. Associated publication: 10.1021/jacs.1c12538.
    Dataset
  290. Controlled Formation of Dimers and Spatially Isolated Atoms in Bimetallic Au-Ru Catalysts via Carbon-Host Functionalization
    Pérez-Ramírez. Associated publication: 10.1002/smll.202200224.
    Dataset
  291. CuOCl
    Pérez-Ramírez. Associated publication: 10.1016/j.xcrp.2023.101294.
    Dataset
  292. Data Set for the Journal Article "Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis"
    Reiher. Associated publication: 10.1007/s11244-021-01543-9.
    Dataset
  293. Data set for the journal article "Improving the lifetime of hybrid CoPc@MWCNT catalysts for selective electrochemical CO2-to-CO conversion"
    Broekmann.
    Dataset
  294. Data set for the journal article Structural Analysis of Metal Coordination Sites in Single-Atom Catalysts Based on Carbon Nitrides
    Copéret, Pérez-Ramírez, Müller, Nachtegaal.
    Dataset
  295. Data set for the journal  article "Surface Intermediates in In-Based ZrO2-Supported Catalysts for Hydrogenation of CO2 to Methanol"
    Copéret, Müller. Associated publication: 10.1021/acs.jpcc.1c08814.
    Dataset
  296. Data to support "Physics-based representations for machine learning properties of chemical reactions
    Corminboeuf. Associated publication: 10.1088/2632-2153/ac8f1a.
    Dataset
  297. Data to the journal article  "The capping agent is the key: Structural alterations of Ag NPs during CO2 electrolysis probed in a zero-gap gas-flow configuration"
    Broekmann. Associated publication: 10.1016/j.jcat.2021.10.016.
    Dataset
  298. Dataset for "Oxidase-type C-H/C-H coupling using an isoquinoline-derived organic photocatalyst"
    Hu. Associated publication: 10.1002/anie.202202649.
    Dataset
  299. Dataset for Automated Image Analysis for Single-Atom Detection in Catalytic Materials by Transmission Electron Microscopy
    Pérez-Ramírez. Associated publication: 10.1021/jacs.1c12466.
    Dataset
  300. Dataset of "Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskites Nanocrystals" publication
    Kovalenko. Associated publication: 10.1021/jacs.1c02403.
    Dataset
  301. Dataset of "Tracking high-valent surface iron species in the oxygen evolution reaction on cobalt iron (oxy)hydroxides"
    Hu. Associated publication: 10.1039/D1EE02999A.
    Dataset
  302. Dataset to: Unraveling Radical and Oxygenate Routes in the Oxidative Dehydrogenation of Propane over Boron Nitride
    Pérez-Ramírez, Bodi. Associated publication: 10.1021/jacs.2c12970.
    Dataset
  303. Dataset: Ketenes in the Induction of the Methanol-to-Olefins Process
    Bodi. Associated publication: 10.1002/anie.202207777.
    Dataset
  304. Design of Flame-Made ZnZrOx Catalysts for Sustainable Methanol Synthesis from CO₂
    Jeschke, Pérez-Ramírez, Stark. Associated publication: 10.1002/aenm.202204122.
    Dataset
  305. Dual Photoredox and Copper Catalysis: Enantioselective 1,2- Amidocyanation of 1,3-Dienes
    Zhu. Associated publication: 10.1021/acscatal.3c01782.
    Dataset
  306. Elucidation of radical- and oxygenate-driven paths in zeolite-catalyzed conversion of methanol and methyl chloride to hydrocarbons
    Jeschke, Pérez-Ramírez, Bodi. Associated publication: 10.1038/s41929-022-00808-0.
    Dataset
  307. From ethene to propene (ETP) on tailored silica–alumina supports with isolated Ni(ii) sites: uncovering the importance of surface nickel aluminate sites and the carbon-pool mechanism
    Müller. Associated publication: 10.1039/D2CY01272C.
    Dataset
  308. Long-chain hydrocarbons by CO2 electroreduction using polarized nickel catalysts
    Pérez-Ramírez. Associated publication: 10.1038/s41929-022-00803-5.
    Dataset
  309. Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts
    Laino. Associated publication: 10.1039/d2dd00125j.
    Dataset
  310. Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement
    Zhu, Corminboeuf. Associated publication: 10.1021/jacs.2c06578.
    Dataset
  311. Novel Ni Foam Catalysts for Sustainable Nitrate to Ammonia Electroreduction
    Broekmann. Associated publication: 10.1016/j.jhazmat.2022.129504.
    Dataset
  312. OSCAR: An extensive repository of chemically and functionally diverse organocatalysts
    Corminboeuf. Associated publication: 10.1039/D2SC04251G.
    Dataset
  313. Pd_hydrodebromination
    Pérez-Ramírez, Nachtegaal. Associated publication: 10.1021/acscatal.2c06394.
    Dataset
  314. Raw data for article "Palladium-Catalyzed trans-Hydroalkoxylation: Counterintuitive Use of an Aryl Iodide Additive to Promote C-H Bond Formation"
    Waser. Associated publication: 10.1021/acscatal.2c01809.
    Dataset
  315. Raw data for the article " Pd(II)-Catalyzed Aminoacetoxylation of Alkenes via Tether Formation"
    Waser. Associated publication: 10.1021/acs.orglett.2c01838.
    Dataset
  316. Raw data for the article "Asymmetric Cyclopropanation and Epoxidation via a Catalytically Formed Chiral Auxiliary"
    Waser. Associated publication: 10.1002/anie.202113925.
    Dataset
  317. Raw data for the article "Size-Dependent Structural Alterations in Ag Nanoparticles During CO2 Electrolysis in a Gas-Fed Zero-Gap Electrolyzer"
    Broekmann. Associated publication: 10.1002/celc.202200615.
    Dataset
  318. Raw data for the article "Visualisation and quantification of flooding phenomena in gas diffusion electrodes used for electrochemical CO2 reduction: A combined EDX/ICP–MS approach"
    Broekmann. Associated publication: 10.1016/j.jcat.2022.02.014.
    Dataset
  319. Raw data for the journal article "Cracks as efficient tools to mitigate flooding in gas diffusion electrodes used for the electrochemical reduction of carbon dioxide"
    Broekmann. Associated publication: 10.1002/smtd.202200369.
    Dataset
  320. Redispersion strategy for high-loading carbon-supported metal catalysts with controlled nuclearity
    Jeschke, Pérez-Ramírez. Associated publication: 10.1039/D1TA09238C.
    Dataset
  321. Structure of Na Species in Promoted CaO-Based Sorbents and Their Effect on the Rate and Extent of the CO2 Uptake
    Copéret, Müller. Associated publication: 10.1002/adfm.202302916.
    Dataset
  322. Supplementary Material for Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts
    Corminboeuf. Associated publication: 10.1002/anie.202202727.
    Dataset
  323. Supramolecular Capsule Catalysis Enables the Exploration of Terpenoid Chemical Space Untapped by Nature
    Associated publication: 10.1002/anie.202218625.
    Dataset
  324. Sustainable polyesters via direct functionalization of lignocellulosic sugars
    Luterbacher. Associated publication: 10.1038/s41557-022-00974-5.
    Dataset
  325. Synergistic_bimetallic_Pt-Ru_NC
    Pérez-Ramírez, Nachtegaal. Associated publication: 10.1002/adfm.202206513.
    Dataset
  326. WelO5* bound to Zn(II), Cl, and 2-oxoglutarate
    Buller. Associated publication: 10.1002/cctc.202201115.
    Dataset
  327. Zibunas/Towards-circular-plastics-within-planetary-boundaries: Matlab code & result data
    Guillén-Gosálbez, Bardow. Associated publication: 10.1038/s41893-022-01054-9.
    Dataset
  328. cell2mol: encoding chemistry to interpret crystallographic data
    Corminboeuf. Associated publication: 10.1038/s41524-022-00874-9.
    Dataset
  329. lcmd-epfl/NaviCatGA: v1.0.0
    Corminboeuf.
    Dataset
  330. rxn4chemistry/biocatalysis-model: Initial Release
    Laino. Associated publication: 10.1038/s41467-022-28536-w.
    Dataset

    331. 2021

  331. 1,3,2-Diazaphospholene-Catalyzed Reductive Cyclizations of Organohalides
    Cramer. Associated publication: 10.1002/anie.202202306.
    Dataset
  332. Assessing the persistence of chalcogen bonds in solution with neural network potentials
    Corminboeuf. Associated publication: 10.1063/5.0085153.
    Dataset
  333. Bene94/Plastic-supply-chain-model-including-matlab-code-: V1.0
    Guillén-Gosálbez, Bardow. Associated publication: 10.1038/s41893-022-01054-9.
    Dataset
  334. CH2Br2_Hydrodebromination
    Pérez-Ramírez. Associated publication: 10.1021/acscatal.1c04345.
    Dataset
  335. CH2Br2_Hydrodebromination_Additional
    Pérez-Ramírez. Associated publication: 10.1021/acscatal.1c04345.
    Dataset
  336. Cobalt(III)-Catalyzed Diastereo- and Enantioselective Three-Component C–H Functionalization
    Cramer. Associated publication: 10.1021/acscatal.1c03153.
    Dataset
  337. Data of "Modulating Electric Field Distribution by Alkali Cations for CO2 Electroreduction in Strongly Acidic Medium"
    Haussener, Hu. Associated publication: 10.1038/s41929-022-00761-y.
    Dataset
  338. Dataset for "Perovskite Quantum Dots for Super-Resolution Optical Microscopy: Where Strong Photoluminescence Blinking Matters"
    Kovalenko. Associated publication: 10.1002/adom.202100620.
    Dataset
  339. Dataset: Sustainability footprints of a renewable carbon transition for the petrochemical sector within planetary boundaries
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1016/j.oneear.2021.04.001.
    Dataset
  340. Descriptor_acetylene_hydrochlorination
    Pérez-Ramírez, Nachtegaal. Associated publication: 10.1038/s41565-022-01105-4.
    Dataset
  341. Eectronic Regulation of Ni Single Atom by Confined Ni Nanoparticles for Energy-Efficient CO2 Electroreduction
    Hu. Associated publication: 10.1002/anie.202203335.
    Dataset
  342. Elucidating the structure-dependent selectivity towards methane and ethanol of CuZn in the CO2 electroreduction using tailored Cu/ZnO precatalysts
    Buonsanti. Associated publication: 10.1039/D1SC04271H.
    Dataset
  343. Elucidating the structure-dependent selectivity towards methane and ethanol of CuZn in the CO2 electroreduction using tailored Cu/ZnO precatalysts
    Buonsanti. Associated publication: 10.1039/D1SC04271H.
    Dataset
  344. Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In₂O₃-Catalyzed CO₂ Hydrogenation
    Pérez-Ramírez, Stark, Nachtegaal. Associated publication: 10.1002/aenm.202103707.
    Dataset
  345. Genetic optimization of homogeneous catalysts
    Corminboeuf. Associated publication: 10.1002/cmtd.202100107.
    Dataset
  346. Highly Selective Oxidative Dehydrogenation of Ethane to Ethylene via Chemical Looping with Oxygen Uncoupling through Structural Engineering of the Oxygen Carrier
    Müller. Associated publication: 10.1002/aenm.202200405.
    Dataset
  347. Hydrodehalogenation
    Pérez-Ramírez. Associated publication: 10.1021/acscatal.1c04345.
    Dataset
  348. Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation
    Pérez-Ramírez. Associated publication: 10.1016/j.jcat.2021.10.008.
    Dataset
  349. Na-β-Al2O3 stabilized Fe2O3 oxygen carriers for chemical looping water splitting: correlating structure with redox stability
    Müller. Associated publication: 10.1039/d1ta10507h.
    Dataset
  350. Propylene
    Pérez-Ramírez. Associated publication: 10.1039/D1CY01423D.
    Dataset
  351. Raw data for article "Photocatalytic Umpolung of N- and O- Substituted Alkenes for the Synthesis of 1,2-Amino Alcohols and Diols"
    Waser. Associated publication: 10.1039/D0SC03655B.
    Dataset
  352. Raw data for the article "Activity-Based Approach for Selective Molecular CO2 Sensing"
    Morandi. Associated publication: 10.1021/jacs.2c02361.
    Dataset
  353. Raw data for the article "Cu(I)-Catalyzed gem-Aminoalkynylation of Diazo Compounds: Synthesis of Fluorinated Propargylic Amines"
    Waser. Associated publication: 10.1021/acs.joc.1c01423.
    Dataset
  354. Raw data for the article "Enantioselective Carboetherification/Hydrogenation for the Synthesis of Amino Alcohols via a Catalytically-Formed Chiral Auxiliary"
    Waser. Associated publication: 10.1021/jacs.0c09177.
    Dataset
  355. Raw data for the article "Pd-Catalyzed Direct Deoxygenative Arylation of Non-π-Extended Benzyl Alcohols with Boronic Acids via Transient Formation of Non-Innocent Isoureas"
    Morandi. Associated publication: 10.1021/acscatal.2c01858.
    Dataset
  356. Raw data for the article "Preparation of Recyclable and Versatile Porous Poly(aryl thioether)s by Reversible Pd-Catalyzed C–S/C–S Metathesis"
    Morandi. Associated publication: 10.1021/jacs.1c09884.
    Dataset
  357. Raw data for the article "Tosyloxybenziodoxolone: A Platform for Performing the Umpolung of Alkynes in One-pot Transformations"
    Waser. Associated publication: 10.1021/acs.orglett.1c03771.
    Dataset
  358. Structural insight into an atomic layer deposition (ALD) grown Al2O3 layer on Ni/SiO2: impact on catalytic activity and stability in dry reforming of methane
    Copéret, Müller. Associated publication: 10.1039/D1CY01149A.
    Dataset
  359. Taming the radical cation intermediate enabled one-step access to structurally diverse lignans
    Zhu. Associated publication: 10.1038/s41467-022-31000-4.
    Dataset
  360. The dataset related to the manuscript "Improving the lifetime of hybrid CoPc@MWCNT catalysts for selective electrochemical CO2-to-CO conversion"
    Broekmann. Associated publication: 10.1016/j.jcat.2022.02.001.
    Dataset
  361. descriptor_acetylene_hydrochlorination
    Pérez-Ramírez, Nachtegaal. Associated publication: 10.1038/s41565-022-01105-4.
    Dataset
  362. eFTS-nickel
    Pérez-Ramírez. Associated publication: 10.1038/s41929-022-00803-5.
    Dataset
  363. lcmd-epfl/EPSim: First release of EPSim
    Corminboeuf. Associated publication: 10.1039/D0SC04289G.
    Dataset
  364. lcmd-epfl/reaction-representation: First release
    Corminboeuf. Associated publication: 10.1039/D1SC00482D.
    Dataset
  365. raw data for the article "Direct Photoexcitation of EthynylBenziodoXolones: An Alternative to Photocatalysis for Alkynylation Reactions"
    Waser. Associated publication: 10.1002/anie.202110257.
    Dataset

    366. 2020

  366. Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation
    Dataset
  367. CO2-free conversion of CH4 to syngas using chemical looping
    Müller. Associated publication: 10.1016/j.apcatb.2020.119328.
    Dataset
  368. Cobalt(III)-Catalyzed Enantioselective Intermolecular Carboamination by C−H Functionalization
    Cramer. Associated publication: 10.1002/anie.202011140.
    Dataset
  369. Combined Partial Oxidation of Methane to Synthesis Gas and Production of Hydrogen or Carbon Monoxide in a Fluidized Bed using Lattice Oxygen
    Müller. Associated publication: 10.1002/ente.201900655.
    Dataset
  370. Experimental data supported techno-economic assessment of the oxidative dehydrogenation of ethane through chemical looping with oxygen uncoupling
    Müller. Associated publication: 10.1016/j.rser.2021.111403.
    Dataset
  371. Fe_CO_nuclearity
    Pérez-Ramírez. Associated publication: 10.1002/cctc.202100235.
    Dataset
  372. N-arylation_Fe_Cu-GCN
    Jeschke, Pérez-Ramírez, Carreira. Associated publication: 10.1021/acscatal.0c03164.
    Dataset
  373. https://rxn4chemistry.github.io/rxn_yields/
    Laino. Associated publication: 10.1088/2632-2153/abc81d.
    Software
  374. https://rxn4chemistry.github.io/rxnfp
    Laino. Associated publication: 10.1038/s42256-020-00284-w.
    Software

  375. Surface Intermediates in In-Based ZrO2-Supported Catalysts for Hydrogenation of CO2 to Methanol
    Müller.
    Dataset