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20242023202220212020
    Zenodo (241)
    Github (24)
    Iochem-bd (24)
    Materials Cloud (14)
    Other

    2025

  1. Assessing decarbonization strategies and industrial symbiosis in the chemical and waste-to-energy sector
    Hellweg. Associated publication: 10.1111/jiec.13616.
    Dataset
  2. Controlling selectivity in the chemical looping oxidative dehydrogenation of propane through interface engineering
    Müller. Associated publication: 10.1038/s41467-025-60428-7.
    Dataset
  3. Low temperature thermal RAFT depolymerization: the effect of Z-group substituents on molecular weight control and yield
    Anastasaki.
    Datasetcompound characterization
  4. 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
  5. 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

    6. 2024

  6. "Perovskite Quantum Dots for Super-Resolution Optical Microscopy: Where Strong Photoluminescence Blinking Matters" - Article, SI and Dataset
    Kovalenko.
    Dataset
  7. AdsMT: Multi-modal Transformer for Predicting Global Minimum Adsorption Energy
    Schwaller.
    Dataset
  8. Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning
    Schwaller. Associated publications: 10.48550/arxiv.2309.13957, 10.1021/jacsau.4c00066.
    Software
  9. Bayesian optimisation for additive screening and yield improvements – beyond one-hot encoding
    Schwaller.
    Software
  10. Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
    Laino. Associated publication: 10.1039/d3sc05607d.
    Dataset
  11. Data Set for the Journal Article "SCINE - Software for Chemical Interaction Networks"
    Reiher. Associated publication: 10.1063/5.0206974.
    Dataset
  12. Data Set for the Journal Article 'Navigating chemical reaction space with a steering wheel'
    Reiher. Associated publication: 10.1038/s41467-024-47997-9.
    Dataset
  13. 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
  14. 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
  15. 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
  16. Dataset used in "Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning"
    Krause, Ward. Associated publication: 10.1021/acscentsci.4c00258.
    Software
  17. Dataset: Active learning streamlines development of high performance catalysts for higher alcohol synthesis
    Pérez-Ramírez. Associated publication: 10.1038/s41467-024-50215-1.
    Dataset
  18. Defective Zirconia Promotes Monometallic Iron Catalysts for Higher Alcohol Synthesis
    Pérez-Ramírez. Associated publication: 10.1016/j.checat.2024.101010.
    Dataset
  19. Effective engineering of a ketoreductase for the biocatalytic synthesis of an ipatasertib precursor
    Buller. Associated publication: 10.1038/s42004-024-01130-5.
    Software
  20. Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning
    Krause, Ward.
    Dataset
  21. Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning
    Krause, Ward. Associated publication: 10.1021/acscentsci.4c00258.
    Dataset
  22. 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
  23. Low-nuclearity CuZn ensembles on ZnZrOx catalyze methanol synthesis from CO2
    Jeschke, Pérez-Ramírez. Associated publication: 10.1038/s41467-024-47447-6.
    Dataset
  24. MHNN: Molecular Hypergraph Neural Networks
    Schwaller. Associated publication: 10.1063/5.0193557.
    Software
  25. 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
  26. Mixed-metal Ionothermal Synthesis of Metallophthalocyanine Covalent Organic Frameworks for CO2 Capture and Conversion
    Coskun. Associated publication: 10.1002/anie.202309775.
    Dataset
  27. Of Glasses and Crystals: Mitigating the Deactivation of CaO-Based CO2 Sorbents through Calcium Aluminosilicates
    Müller. Associated publication: 10.1021/jacsau.3c00475.
    Dataset
  28. Performance polyamides built on a sustainable carbohydrate core
    Marti, Luterbacher. Associated publication: 10.1038/s41893-024-01298-7.
    Dataset
  29. Probing Surface Transformations of Lanthanum Nickelate Electrocatalysts during Oxygen Evolution Reaction
    Müller. Associated publication: 10.1021/jacs.4c00863.
    Dataset
  30. 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
  31. Reactivity Switch of Platinum with Gallium: From Reverse Water Gas Shift to Methanol Synthesis
    Copéret. Associated publication: 10.1021/jacs.4c01144.
    Dataset
  32. 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
  33. 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
  34. The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for activity
    Milton.
    Dataset
  35. 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
  36. 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
  37. philpreikschas/operando-ir: v0.1.1
    Pérez-Ramírez. Associated publication: 10.1038/s41467-024-47447-6.
    Dataset
  38. Raw Supplementary information for the article "Benzylic C(sp3)-H Azidation: Copper vs Iron Catalysis"
    Waser. Associated publication: 10.1002/hlca.202400004.
    Dataset
  39. The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for activity
    Milton. Associated publication: 10.1021/jacsau.3c00567.
    Dataset
  40. GAUCHE: A Library for Gaussian Processes in Chemistry
    Schwaller. Associated publication: 10.48550/arxiv.2212.04450.
    Software
  41. An artificial nickel chlorinase based on the biotin–streptavidin technology
    Ward. Associated publication: 10.1039/d3cc05847f.
    Dataset
  42. Artificial Metalloenzyme Catalyzed Enantioselective Carboamination of Alkenes
    Ward. Associated publication: 10.1002/cctc.202400365.
    Dataset
  43. Clipboard-to-SMILES-Converter
    Laino, Schwaller. Associated publication: 10.1002/ail2.91.
    Software
  44. Data and code for "3DReact: Geometric Deep Learning for Chemical Reactions"
    Krause, Corminboeuf. Associated publication: 10.1021/acs.jcim.4c00104.
    Dataset
  45. Dataset supporting "Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States"
    Corminboeuf. Associated publication: 10.1021/acs.jpclett.4c01657.
    Dataset
  46. Dataset supporting Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions
    Corminboeuf. Associated publication: 10.1021/acscatal.4c01175.
    Dataset
  47. Dataset: Embracing Data Science in Catalysis Research
    Pérez-Ramírez. Associated publication: 10.1038/s41929-024-01150-3.
    Dataset
  48. Dataset:  CO Cofeeding Affects Product Distribution in CH3Cl Coupling over ZSM-5 Zeolite: Pressure Twists the Plot
    Bodi, Pérez-Ramírez. Associated publication: 10.1002/ange.202401060.
    Dataset
  49. FG-dataset
    Associated publication: 10.1038/s43588-023-00437-y.
    Dataset
  50. HSQC0
    Luterbacher. Associated publication: 10.1002/ange.202404442.
    Software
  51. Is lithium from geothermal brines the sustainable solution for Li-ion batteries?
    Hellweg. Associated publication: 10.1016/j.rser.2024.114456.
    Dataset
  52. ODEFormer: Symbolic Regression of Dynamical Systems with Transformers
    Schwaller. Associated publication: 10.48550/arxiv.2310.05573.
    Software
  53. amuse
    Associated publication: 10.1039/d3dd00163f.
    Software
  54. https://github.com/rxn4chemistry/rxn4chemistry
    Laino. Associated publication: 10.1038/s41524-024-01290-x.
    Software
  55. operando-ir
    Pérez-Ramírez. Associated publication: 10.1038/s41467-024-47447-6.
    Software
  56. Absolute Sustainability Assessment of Flue Gas Valorization to Ammonia and Synthetic Natural Gas
    Guillén-Gosálbez.
    Dataset
  57. An Artificial [Fe4S4]-Containing Metalloenzyme for the Reduction of CO2 to Hydrocarbons
    Ward. Associated publication: 10.1021/jacs.3c03546.
    Dataset
  58. Artificial Metalloenzyme-Catalyzed Enantioselective Amidation via Nitrene Insertion in Unactivated C(sp3)–H Bonds
    Ward. Associated publication: 10.1021/jacs.3c03969.
    Dataset
  59. Artificial Metalloenzymes with Two Catalytic Cofactors for Tandem Abiotic Transformations
    Hu. Associated publication: 10.1002/anie.202422783.
    Dataset
  60. Biodiversity impacts of recent land-use change driven by increases in agri-food imports
    Hellweg. Associated publication: 10.1038/s41893-024-01433-4.
    Dataset
  61. ChemCrow: Augmenting large-language models with chemistry tools
    Schwaller. Associated publication: 10.1038/s42256-024-00832-8.
    Dataset
  62. Copper-Phosphonate Lamella Intermediates Control the Shape of Colloidal Copper Nanocrystals
    Buonsanti. Associated publication: 10.1021/jacs.2c03489.
    Dataset
  63. Dataset: Nitrogen fixation and hydrogen evolution by sterically encumbered Mo-nitrogenase
    Milton. Associated publication: 10.1021/jacsau.3c00165.
    Dataset
  64. Design of technical ZnO/ZrO2 catalysts for CO2 hydrogenation to green methanol
    Jeschke, Pérez-Ramírez.
    Dataset
  65. Droplet-based Microfluidics Reveals Insights into Cross-Coupling Mechanisms over Single-Atom Heterogeneous Catalysts
    deMello, Pérez-Ramírez. Associated publication: 10.1002/anie.202401056.
    Dataset
  66. Environmental footprint of Internet consumption
    Guillén-Gosálbez. Associated publication: 10.1038/s41467-024-47621-w.
    Dataset
  67. Hybrid Oxide Coatings Generates Stable Cu Catalysts for CO2 Electroreduction
    Buonsanti. Associated publication: 10.1038/s41563-024-01819-x.
    Dataset
  68. Integrated Conversion of Lignocellulosic Biomass to Bio-Based Amphiphiles using a Functionalization-Defunctionalization Approach
    Luterbacher. Associated publication: 10.1002/anie.202312823.
    Dataset
  69. LitChemPlast database
    Wang, Hellweg. Associated publication: 10.1021/acs.estlett.4c00355.
    Dataset
  70. Mapping Catalyst–Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions
    Corminboeuf, Cramer. Associated publication: 10.1002/chem.202200399.
    Dataset
  71. Methoxycyclization of 1,5-Enynes by Coinage Metal Catalysts: Is Gold Always Superior?
    Corminboeuf. Associated publication: 10.1002/hlca.202100134.
    Dataset
  72. 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
  73. OpenNMT-py
    Laino. Associated publication: 10.26434/chemrxiv.13273310.v1.
    Software
  74. OpenNMT-py
    Laino. Associated publication: 10.1038/s42256-021-00319-w.
    Software
  75. Operando Laser Scattering: Probing the Evolution of Local pH Changes on Complex Electrode Architectures
    Broekmann. Associated publication: 10.1149/1945-7111/ac1212.
    Dataset
  76. Porous polyisothiocyanurates for selective palladium recovery and heterogeneous catalysis
    Copéret, Nachtegaal, Coskun. Associated publication: 10.1016/j.chempr.2022.05.009.
    Dataset
  77. 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
  78. Raw data for the article "Organic Dye Photocatalyzed Synthesis of Functionalized Lactones and Lactams via a Cyclization-Alkynylation Cascade"
    Waser.
    Dataset
  79. 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
  80. Resolved Exiobase version 3 (REX3)
    Hellweg. Associated publication: 10.1038/s41893-024-01433-4.
    Model
  81. The effect of two ecological factors upon the inversion frequencies in D. melanogaster cage population.
    Copéret, Müller. Associated publication: 10.1002/adfm.202302916.
    Dataset
  82. Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives
    Corminboeuf. Associated publication: 10.1039/D2SC06793E.
    Dataset
  83. ZnO-Promoted Inverse ZrO2–Cu Catalysts for CO2-Based Methanol Synthesis under Mild Conditions
    Pérez-Ramírez. Associated publication: 10.1021/acssuschemeng.1c04751.
    Dataset
  84. biomass_sourcing
    Guillén-Gosálbez, Wang, Hellweg. Associated publication: 10.1021/acs.est.4c03005.
    Model
  85. lcmd-epfl/volcanic: Locked release for Zenodo.
    Corminboeuf. Associated publication: 10.1038/s41596-022-00726-2.
    Dataset
  86. raw data for the article "Photocatalyzed Azidofunctionalization of Alkenes via Radical-Polar Crossover"
    Waser, Corminboeuf. Associated publication: 10.1002/anie.202420455.
    Datasetcompound characterization
  87. rlaplaza/spock: Release for the manuscript
    Corminboeuf. Associated publication: 10.1021/acscatal.5c00412.
    Software
  88. sfa_flooring
    Wang, Hellweg. Associated publication: 10.1021/acs.est.4c04164.
    Model

    89. 2023

  89. ART Polymerization Networks
    Reiher. Associated publication: 10.1021/acs.jcim.3c00102.
    Dataset
  90. 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
  91. Chemical compounds standardization with language models
    Laino. Associated publication: 10.1088/2632-2153/ace878.
    Software
  92. Controlling the selectivity of the hydrogenolysis of polyamides catalysed by ceria-supported metal nanoparticles
    Dyson. Associated publication: 10.1038/s41467-023-42246-x.
    Dataset
  93. Data to support the article "Benchmarking machine-readable vectors of chemical reactions on computed activation barriers"
    Corminboeuf. Associated publication: 10.1039/d3dd00175j.
    Dataset
  94. Dataset for Quantitative description of metal center organization in single-atom catalysts
    Pérez-Ramírez. Associated publication: 10.1002/adma.202307991.
    Dataset
  95. Dataset for publication "Parallel experiments in electrochemical CO2 reduction enabled by standardized analytics"
    Battaglia. Associated publication: 10.1038/s41929-024-01172-x.
    Dataset
  96. Enhanced deep-learning model for carbon footprints of chemicals
    Hellweg. Associated publication: 10.1021/acssuschemeng.3c07038.
    Dataset
  97. Evidence of bifunctionality of carbons and metal atoms in catalyzed acetylene hydrochlorination
    Jeschke, Pérez-Ramírez. Associated publication: 10.1038/s41467-023-41344-0.
    Dataset
  98. LibGENiE – A bioinformatic pipeline for the design of information-enriched enzyme libraries
    Buller. Associated publication: 10.1016/j.csbj.2023.09.013.
    Dataset
  99. Raw data for the article "One-Pot Synthesis of Functionalized Bis(trifluoromethylated) Benziodoxoles from Iodine(I) Precursors"
    Waser. Associated publication: 10.1039/d3cc04525k.
    Dataset
  100. 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
  101. 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
  102. The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis
    Buller. Associated publication: 10.1038/s41929-023-01018-y.
    Dataset
  103. Dataset of Computational prediction of complex cationic rearrangement outcomes
    Associated publication: 10.1038/s41586-023-06854-3.
    Software
  104. Electrostatic [FeFe]-hydrogenase–carbon nitride assemblies for efficient solar hydrogen production
    Milton. Associated publication: 10.1039/d4sc00640b.
    Dataset
  105. M-ZnZrOx
    Associated publication: 10.1038/s41467-024-47447-6.
    Dataset
  106. NC_proximity_effects_TEM
    Pérez-Ramírez. Associated publication: 10.1002/adma.202307991.
    Dataset
  107. Pd_cross_coupling_droplet_XAS
    Associated publication: 10.1002/anie.202401056.
    Dataset
  108. Pt_acetylene_hydrochlorination
    Associated publication: 10.1038/s41467-023-41344-0.
    Dataset
  109. Reaction-agnostic featurization of bidentate ligands for Bayesian ridge regression of enantioselectivity
    Waser, Corminboeuf. Associated publication: 10.1021/acscatal.4c02452.
    Dataset
  110. A customized Bayesian algorithm to optimize enzyme-catalyzed reactions
    Ward.
    Dataset
  111. Dataset for "Automated prediction of ground state spin for transition metal complexes"
    Corminboeuf. Associated publication: 10.1039/d4dd00093e.
    Dataset
  112. 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
  113. Dataset of Biomimetic tail-to-head terpene cyclizations using the resorcin[4]arene capsule catalyst
    Associated publication: 10.1038/s41596-023-00919-3.
    Dataset
  114. Dataset supporting "A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target"
    Corminboeuf. Associated publication: 10.1039/d3sc06208b.
    Dataset
  115. 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
  116. Dataset supporting Engineering frustrated lewis pair active sites in porous organic scaffolds for catalytic CO₂ hydrogenation
    Corminboeuf. Associated publication: 10.1021/jacs.4c01890.
    Dataset
  117. Datasets used in Aligned Diffusion Schroedinger Bridges
    Krause. Associated publication: 10.48550/arxiv.2302.11419.
    Software
  118. Leveraging large language models for predictive chemistry
    Schwaller. Associated publication: 10.1038/s42256-023-00788-1.
    Dataset
  119. Manganese Transfer Hydrogenases Based on the Biotin‐Streptavidin Technology
    Ward. Associated publication: 10.1002/anie.202311896.
    Dataset
  120. reply-physics-reactions
    Corminboeuf. Associated publication: 10.1088/2632-2153/acee43.
    Software
  121. sac_ml
    Associated publication: 10.1039/d3ta05898k.
    Dataset
  122. A Cation Concentration Gradient Approach to Tune the Selectivity and Activity of CO2 Electroreduction
    Hu. Associated publication: 10.1002/anie.202214173.
    Dataset
  123. A Customized Bayesian Algorithm to Optimize Enzyme-Catalyzed Reactions
    Ward. Associated publication: 10.1021/acssuschemeng.3c02402.
    Dataset
  124. Absolute environmental sustainability assessment of renewable dimethyl ether fuelled heavy-duty trucks
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D2SE01409B.
    Dataset
  125. 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
  126. Assessing the Environmental Potential of Hydrogen from Waste Polyethylene
    Guillén-Gosálbez. Associated publication: 10.1016/B978-0-323-85159-6.50322-5.
    Dataset
  127. Assessing the environmental benefit of palladium-based single-atom heterogeneous catalysts for Sonogashira coupling
    Marti, Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D2GC01853E.
    Dataset
  128. 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
  129. Boosting Nitrate to Ammonia Electroconversion through Hydrogen Gas Evolution over Cu-foam@mesh Catalysts
    Broekmann. Associated publication: 10.1021/acscatal.3c00716.
    Dataset
  130. CO2 Conversion at High Current Densities: Stabilization of Bi(III) Containing Electrocatalysts under CO2 Gas Flow Conditions
    Broekmann.
    Dataset
  131. Chlorination of arenes via the degradation of toxic chlorophenols
    Dyson.
    Dataset
  132. Chlorine-Promoted Copper Catalysts for CO2 Electroreduction into Highly Reduced Products
    Pérez-Ramírez. Associated publication: 10.1016/j.xcrp.2023.101294.
    Dataset
  133. 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, Nachtegaal, Müller. Associated publication: 10.1021/jacsau.3c00319.
    Dataset
  134. Data Set for Copper-Catalyzed Benzylic Functionalization of Lignin-Derived Monomers
    Hu. Associated publication: 10.1002/cssc.202300703.
    Dataset
  135. Data for "Transparent Porous Conductive Substrates for Gas-Phase Photoelectrochemical Hydrogen Production"
    Sivula. Associated publication: 10.1002/adma.202208740.
    Dataset
  136. 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
  137. Data from: Cu+ transient species mediate Cu catalyst reconstruction during CO2 electroreduction
    Buonsanti. Associated publication: 10.1038/s41929-023-01070-8.
    Dataset
  138. 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
  139. 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
  140. 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
  141. 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
  142. Data-Driven Elucidation of Flavor Chemistry
    Hellweg. Associated publication: 10.1021/acs.jafc.3c00909.
    Dataset
  143. 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
  144. 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
  145. Dataset for Colloidal CsPbX3 Nanocrystals with Thin Metal Oxide Gel Coatings
    Kovalenko. Associated publication: 10.1021/acs.chemmater.2c03562.
    Dataset
  146. 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
  147. Dataset for Process design within planetary boundaries: Application to CO2 based methanol production
    Guillén-Gosálbez. Associated publication: 10.1016/j.ces.2021.116891.
    Dataset
  148. Dataset for Reaction-Induced Formation of Stable Mononuclear Cu(I)Cl Species on Carbon for Low-Footprint Vinyl Chloride Production
    Jeschke, Nachtegaal, Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1002/adma.202211464.
    Dataset
  149. Dataset: Economic and Environmental Barriers of CO2‑Based Fischer−Tropsch Electro-Diesel
    Guillén-Gosálbez. Associated publication: 10.1021/acssuschemeng.2c01983.
    Dataset
  150. Dataset: Facile functionalization of carbon electrodes for efficient electroenzymatic hydrogen production
    Broekmann, Milton. Associated publication: 10.1021/jacsau.2c00551.
    Dataset
  151. 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
  152. 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
  153. DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space
    Luber. Associated publication: 10.1021/acs.jcim.2c00883.
    Dataset
  154. Design of Flame-Made ZnZrOx Catalysts for Sustainable Methanol Synthesis from CO2
    Jeschke, Stark, Pérez-Ramírez. Associated publication: 10.1002/aenm.202204122.
    Dataset
  155. Diformylxylose as a new polar aprotic solvent produced from renewable biomass
    Luterbacher. Associated publication: 10.1039/D1GC00641J.
    Dataset
  156. Direct conversion of lignin to functionalized diaryl ethers via oxidative cross-coupling
    Dyson. Associated publications: 10.1038/s41467-023-38534-1, 10.1038/s41557-024-01462-8.
    Dataset
  157. Droplet-Based Microfluidics Platform for the Synthesis of Single-Atom Heterogeneous Catalysts
    deMello, Pérez-Ramírez. Associated publication: 10.1002/sstr.202200284.
    Dataset
  158. Economic and Environmental Performance of an Integrated CO2 Refinery
    Guillén-Gosálbez. Associated publication: 10.1021/acssuschemeng.2c06724.
    Dataset
  159. 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
  160. 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
  161. Energy crisis in Europe enhances the sustainability of green chemicals
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D3GC01053H.
    Dataset
  162. Enhancing diversity in language based models for single-step retrosynthesis
    Laino. Associated publication: 10.1039/d2dd00110a.
    Dataset
  163. Environmental Sustainability Assessment of Hydrogen from Waste Polymers
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1021/acssuschemeng.2c05729.
    Dataset
  164. Environmental and economic potential of decentralised electrocatalytic ammonia synthesis powered by solar energy
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D2EE02683J.
    Dataset
  165. 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
  166. 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
  167. Flame-made ternary Pd-In2O3-ZrO2 catalyst with enhanced oxygen vacancy generation for CO2 hydrogenation to methanol
    Jeschke, Nachtegaal, Stark, Pérez-Ramírez. Associated publication: 10.1038/s41467-022-33391-w.
    Dataset
  168. GAME-Net
    Associated publication: 10.1038/s43588-023-00437-y.
    Dataset
  169. Hybridization of Fossil- and CO2-Based Routes for Ethylene Production using Renewable Energy
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1002/cssc.202001312.
    Dataset
  170. Implications of Ga Promotion and Metal-Oxide Interface from Tailored PtGa Propane Dehydrogenation Catalysts Supported on Carbon
    Copéret. Associated publication: 10.1039/d3sc04711c.
    Dataset
  171. 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
  172. Legacy and Emerging Plasticizers and Stabilizers in PVC Floorings - Rawdata
    Wang, Hellweg. Associated publication: 10.1021/acs.est.3c04851.
    Dataset
  173. Life Cycle Assessment (LCA) calculations for the article "Geminal-atom catalysis for cross-coupling"
    Guillén-Gosálbez.
    Dataset
  174. Low-Valent Manganese Atoms Stabilized on Ceria for Nitrous Oxide Synthesis
    Jeschke, Pérez-Ramírez. Associated publication: 10.1002/adma.202211260.
    Dataset
  175. Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space
    Luber. Associated publication: 10.1021/acs.jpclett.1c04004.
    Dataset
  176. Mechanistic classification and benchmarking of polyolefin depolymerization over silica-alumina-based catalysts
    Dyson. Associated publication: 10.1038/s41467-022-32563-y.
    Dataset
  177. Multi-Scale Representation Learning on Proteins
    Krause. Associated publication: 10.48550/arXiv.2204.02337.
    Dataset
  178. Navigating within the Safe Operating Space with Carbon Capture On-Board
    Guillén-Gosálbez. Associated publication: 10.1021/acssuschemeng.2c04627.
    Dataset
  179. Pathways to enhance electrochemical CO2 reduction identified through direct pore-level modeling (data for figures)
    Haussener. Associated publication: 10.1039/D3EY00122A.
    Dataset
  180. 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
  181. Planetary Boundaries Analysis of Low-Carbon Ammonia Production Routes
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1021/acssuschemeng.1c01915.
    Dataset
  182. Planetary Boundaries Assessment of Flue Gas Valorization into Ammonia and Methane
    Guillén-Gosálbez.
    Dataset
  183. 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
  184. 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
  185. 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
  186. 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
  187. Raw data for article "Acyl-Ethynylbenziodoxolone (acyl-EBX): Access to Ketene Dithio-arylacetals"
    Waser. Associated publication: 10.1021/acs.orglett.3c02869.
    Dataset
  188. 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
  189. 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
  190. Raw data for the article " Azido-Alkynylation of Alkenes Through Radical-Polar Crossover "
    Waser. Associated publication: 10.1039/d3sc03309k.
    Dataset
  191. 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
  192. 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
  193. 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
  194. Raw data for the article: High-throughput computational solvent screening for lignocellulosic biomass processing
    Luterbacher. Associated publication: 10.1016/j.cej.2022.139476.
    Dataset
  195. Regionalized life cycle assessment of present and future lithium production for Li-ion batteries
    Hellweg. Associated publication: 10.1016/j.resconrec.2022.106611.
    Dataset
  196. 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
  197. Selectivity Control in Palladium-Catalyzed CH2Br2 Hydrodebromination on Carbon-Based Materials by Nuclearity and Support Engineering
    Nachtegaal, Pérez-Ramírez. Associated publication: 10.1021/acscatal.2c06394.
    Dataset
  198. 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
  199. 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
  200. Supporting Information for the article "Exploring Photoredox-Catalyzed (Re)functionalizations with Core-Modified Benziodoxolones"
    Waser. Associated publication: 10.1002/hlca.202200161.
    Dataset
  201. 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
  202. The role of hydrogen in heavy transport to operate within planetary boundaries
    Guillén-Gosálbez. Associated publication: 10.1039/D1SE00790D.
    Dataset
  203. 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
  204. Trade-offs between Sustainable Development Goals in carbon capture and utilisation
    Guillén-Gosálbez, Pérez-Ramírez. Associated publication: 10.1039/D2EE01153K.
    Dataset
  205. 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
  206. equidock_public
    Krause. Associated publication: 10.48550/arXiv.2111.07786.
    Software
  207. lcmd-epfl/MLKRR: First release!
    Corminboeuf. Associated publication: 10.1088/2632-2153/ac8e4f.
    Dataset
  208. lcmd-epfl/mlr_organocatalyst_fragments: Zenodo deposited version of the code and data
    Corminboeuf. Associated publication: 10.1039/D2QO00550F.
    Dataset
  209. lcmd-epfl/molassembler_script: Zenodo release updater
    Reiher, Corminboeuf. Associated publication: 10.1039/D2SC01714H.
    Dataset
  210. 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
  211. 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

    212. 2022

  212. Sustainable polyesters via direct functionalization of lignocellulosic sugars
    Marti, Luterbacher.
    Dataset
  213. Cu-CO3
    Pérez-Ramírez. Associated publication: 10.1021/jacs.3c08079.
    Dataset
  214. FG-dataset (DFT)
    Associated publication: 10.1038/s43588-023-00437-y.
    Dataset
  215. Mn_SAC_N2O
    Jeschke, Pérez-Ramírez. Associated publication: 10.1002/adma.202211260.
    Dataset
  216. 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
  217. 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
  218. 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
  219. 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
  220. Catalytic Synergies in Bimetallic Ru-Pt Single-Atom Catalysts via Speciation Control
    Nachtegaal, Pérez-Ramírez. Associated publication: 10.1002/adfm.202206513.
    Dataset
  221. Chemical Looping Partial Oxidation of Methane: Reducing Carbon Deposition through Alloying
    Müller. Associated publication: 10.1021/acs.energyfuels.2c01345.
    Dataset
  222. Colloidal-ALD Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex
    Buonsanti. Associated publication: 10.1021/jacs.1c12538.
    Dataset
  223. 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
  224. CuOCl
    Pérez-Ramírez. Associated publication: 10.1016/j.xcrp.2023.101294.
    Dataset
  225. 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
  226. Data set for the journal article "Improving the lifetime of hybrid CoPc@MWCNT catalysts for selective electrochemical CO2-to-CO conversion"
    Broekmann.
    Dataset
  227. Data set for the journal article Structural Analysis of Metal Coordination Sites in Single-Atom Catalysts Based on Carbon Nitrides
    Copéret, Nachtegaal, Pérez-Ramírez, Müller. Associated publication: 10.1002/smll.202202080.
    Dataset
  228. 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
  229. Data to support "Physics-based representations for machine learning properties of chemical reactions
    Corminboeuf. Associated publication: 10.1088/2632-2153/ac8f1a.
    Dataset
  230. 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
  231. Dataset for "Oxidase-type C-H/C-H coupling using an isoquinoline-derived organic photocatalyst"
    Hu. Associated publication: 10.1002/anie.202202649.
    Dataset
  232. 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
  233. Dataset of "Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskites Nanocrystals" publication
    Kovalenko. Associated publication: 10.1021/jacs.1c02403.
    Dataset
  234. 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
  235. Dataset to: Unraveling Radical and Oxygenate Routes in the Oxidative Dehydrogenation of Propane over Boron Nitride
    Bodi, Pérez-Ramírez. Associated publication: 10.1021/jacs.2c12970.
    Dataset
  236. Dataset: Ketenes in the Induction of the Methanol-to-Olefins Process
    Bodi. Associated publication: 10.1002/anie.202207777.
    Dataset
  237. Design of Flame-Made ZnZrOx Catalysts for Sustainable Methanol Synthesis from CO₂
    Jeschke, Stark, Pérez-Ramírez. Associated publication: 10.1002/aenm.202204122.
    Dataset
  238. Dual Photoredox and Copper Catalysis: Enantioselective 1,2- Amidocyanation of 1,3-Dienes
    Zhu. Associated publication: 10.1021/acscatal.3c01782.
    Dataset
  239. Elucidation of radical- and oxygenate-driven paths in zeolite-catalyzed conversion of methanol and methyl chloride to hydrocarbons
    Bodi, Jeschke, Pérez-Ramírez. Associated publication: 10.1038/s41929-022-00808-0.
    Dataset
  240. 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
  241. Long-chain hydrocarbons by CO2 electroreduction using polarized nickel catalysts
    Pérez-Ramírez. Associated publication: 10.1038/s41929-022-00803-5.
    Dataset
  242. Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts
    Laino. Associated publication: 10.1039/d2dd00125j.
    Dataset
  243. Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement
    Zhu, Corminboeuf. Associated publication: 10.1021/jacs.2c06578.
    Dataset
  244. Novel Ni Foam Catalysts for Sustainable Nitrate to Ammonia Electroreduction
    Broekmann. Associated publication: 10.1016/j.jhazmat.2022.129504.
    Dataset
  245. OSCAR: An extensive repository of chemically and functionally diverse organocatalysts
    Corminboeuf. Associated publication: 10.1039/D2SC04251G.
    Dataset
  246. Pd_hydrodebromination
    Nachtegaal, Pérez-Ramírez. Associated publication: 10.1021/acscatal.2c06394.
    Dataset
  247. 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
  248. Raw data for the article " Pd(II)-Catalyzed Aminoacetoxylation of Alkenes via Tether Formation"
    Waser. Associated publication: 10.1021/acs.orglett.2c01838.
    Dataset
  249. Raw data for the article "Asymmetric Cyclopropanation and Epoxidation via a Catalytically Formed Chiral Auxiliary"
    Waser. Associated publication: 10.1002/anie.202113925.
    Dataset
  250. 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
  251. 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
  252. 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
  253. Redispersion strategy for high-loading carbon-supported metal catalysts with controlled nuclearity
    Jeschke, Pérez-Ramírez. Associated publication: 10.1039/D1TA09238C.
    Dataset
  254. 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
  255. Supplementary Material for Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts
    Corminboeuf. Associated publication: 10.1002/anie.202202727.
    Dataset
  256. Supramolecular Capsule Catalysis Enables the Exploration of Terpenoid Chemical Space Untapped by Nature
    Associated publication: 10.1002/anie.202218625.
    Dataset
  257. Sustainable polyesters via direct functionalization of lignocellulosic sugars
    Luterbacher. Associated publication: 10.1038/s41557-022-00974-5.
    Dataset
  258. Synergistic_bimetallic_Pt-Ru_NC
    Nachtegaal, Pérez-Ramírez. Associated publication: 10.1002/adfm.202206513.
    Dataset
  259. WelO5* bound to Zn(II), Cl, and 2-oxoglutarate
    Buller. Associated publication: 10.1002/cctc.202201115.
    Dataset
  260. Zibunas/Towards-circular-plastics-within-planetary-boundaries: Matlab code & result data
    Bardow, Guillén-Gosálbez. Associated publication: 10.1038/s41893-022-01054-9.
    Dataset
  261. cell2mol: encoding chemistry to interpret crystallographic data
    Corminboeuf. Associated publication: 10.1038/s41524-022-00874-9.
    Dataset
  262. lcmd-epfl/NaviCatGA: v1.0.0
    Corminboeuf.
    Dataset
  263. rxn4chemistry/biocatalysis-model: Initial Release
    Laino. Associated publication: 10.1038/s41467-022-28536-w.
    Dataset

    264. 2021

  264. 1,3,2-Diazaphospholene-Catalyzed Reductive Cyclizations of Organohalides
    Cramer. Associated publication: 10.1002/anie.202202306.
    Dataset
  265. Assessing the persistence of chalcogen bonds in solution with neural network potentials
    Corminboeuf. Associated publication: 10.1063/5.0085153.
    Dataset
  266. Bene94/Plastic-supply-chain-model-including-matlab-code-: V1.0
    Bardow, Guillén-Gosálbez. Associated publication: 10.1038/s41893-022-01054-9.
    Dataset
  267. CH2Br2_Hydrodebromination
    Pérez-Ramírez. Associated publication: 10.1021/acscatal.1c04345.
    Dataset
  268. CH2Br2_Hydrodebromination_Additional
    Pérez-Ramírez. Associated publication: 10.1021/acscatal.1c04345.
    Dataset
  269. Cobalt(III)-Catalyzed Diastereo- and Enantioselective Three-Component C–H Functionalization
    Cramer. Associated publication: 10.1021/acscatal.1c03153.
    Dataset
  270. 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
  271. Dataset for "Perovskite Quantum Dots for Super-Resolution Optical Microscopy: Where Strong Photoluminescence Blinking Matters"
    Kovalenko. Associated publication: 10.1002/adom.202100620.
    Dataset
  272. 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
  273. Descriptor_acetylene_hydrochlorination
    Nachtegaal, Pérez-Ramírez. Associated publication: 10.1038/s41565-022-01105-4.
    Dataset
  274. Eectronic Regulation of Ni Single Atom by Confined Ni Nanoparticles for Energy-Efficient CO2 Electroreduction
    Hu. Associated publication: 10.1002/anie.202203335.
    Dataset
  275. 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
  276. 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
  277. Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In₂O₃-Catalyzed CO₂ Hydrogenation
    Nachtegaal, Stark, Pérez-Ramírez. Associated publication: 10.1002/aenm.202103707.
    Dataset
  278. Genetic optimization of homogeneous catalysts
    Corminboeuf. Associated publication: 10.1002/cmtd.202100107.
    Dataset
  279. 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
  280. Hydrodehalogenation
    Pérez-Ramírez. Associated publication: 10.1021/acscatal.1c04345.
    Dataset
  281. Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation
    Pérez-Ramírez. Associated publication: 10.1016/j.jcat.2021.10.008.
    Dataset
  282. Na-β-Al2O3 stabilized Fe2O3 oxygen carriers for chemical looping water splitting: correlating structure with redox stability
    Müller. Associated publication: 10.1039/d1ta10507h.
    Dataset
  283. Propylene
    Pérez-Ramírez. Associated publication: 10.1039/D1CY01423D.
    Dataset
  284. 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
  285. Raw data for the article "Activity-Based Approach for Selective Molecular CO2 Sensing"
    Morandi. Associated publication: 10.1021/jacs.2c02361.
    Dataset
  286. 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
  287. 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
  288. 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
  289. 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
  290. 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
  291. 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
  292. Taming the radical cation intermediate enabled one-step access to structurally diverse lignans
    Zhu. Associated publication: 10.1038/s41467-022-31000-4.
    Dataset
  293. 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
  294. descriptor_acetylene_hydrochlorination
    Nachtegaal, Pérez-Ramírez. Associated publication: 10.1038/s41565-022-01105-4.
    Dataset
  295. eFTS-nickel
    Pérez-Ramírez. Associated publication: 10.1038/s41929-022-00803-5.
    Dataset
  296. lcmd-epfl/EPSim: First release of EPSim
    Corminboeuf. Associated publication: 10.1039/D0SC04289G.
    Dataset
  297. lcmd-epfl/reaction-representation: First release
    Corminboeuf. Associated publication: 10.1039/D1SC00482D.
    Dataset
  298. raw data for the article "Direct Photoexcitation of EthynylBenziodoXolones: An Alternative to Photocatalysis for Alkynylation Reactions"
    Waser. Associated publication: 10.1002/anie.202110257.
    Dataset

    299. 2020

  299. Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation
    Dataset
  300. CO2-free conversion of CH4 to syngas using chemical looping
    Müller. Associated publication: 10.1016/j.apcatb.2020.119328.
    Dataset
  301. Cobalt(III)-Catalyzed Enantioselective Intermolecular Carboamination by C−H Functionalization
    Cramer. Associated publication: 10.1002/anie.202011140.
    Dataset
  302. 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
  303. 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
  304. Fe_CO_nuclearity
    Pérez-Ramírez. Associated publication: 10.1002/cctc.202100235.
    Dataset
  305. N-arylation_Fe_Cu-GCN
    Carreira, Jeschke, Pérez-Ramírez. Associated publication: 10.1021/acscatal.0c03164.
    Dataset
  306. https://rxn4chemistry.github.io/rxn_yields/
    Laino. Associated publication: 10.1088/2632-2153/abc81d.
    Software
  307. https://rxn4chemistry.github.io/rxnfp
    Laino. Associated publication: 10.1038/s42256-020-00284-w.
    Software

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