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2024
2023
2022
2021
2020
Zenodo (228)
Iochem-bd (24)
Github (22)
Materials Cloud (14)
Other
2024
"Perovskite Quantum Dots for Super-Resolution Optical Microscopy: Where Strong Photoluminescence Blinking Matters" - Article, SI and Dataset
Kovalenko.
Dataset
AdsMT: Multi-modal Transformer for Predicting Global Minimum Adsorption Energy
Schwaller.
Dataset
Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning
Schwaller. Associated publications:
10.48550/arxiv.2309.13957
,
10.1021/jacsau.4c00066
.
Software
Bayesian optimisation for additive screening and yield improvements – beyond one-hot encoding
Schwaller.
Software
Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
Laino. Associated publication:
10.1039/d3sc05607d
.
Dataset
Data Set for the Journal Article "SCINE - Software for Chemical Interaction Networks"
Reiher. Associated publication:
10.1063/5.0206974
.
Dataset
Data Set for the Journal Article 'Navigating chemical reaction space with a steering wheel'
Reiher. Associated publication:
10.1038/s41467-024-47997-9
.
Dataset
Data set for publication: Enhancing C
≥2
product selectivity in electrochemical CO
2
reduction by controlling the microstructure of gas diffusion electrodes
Battaglia. Associated publication:
10.1039/d3ey00140g
.
Dataset
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
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
Dataset used in "Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning"
Krause, Ward. Associated publication:
10.1021/acscentsci.4c00258
.
Software
Dataset: Active learning streamlines development of high performance catalysts for higher alcohol synthesis
Pérez-Ramírez. Associated publication:
10.1038/s41467-024-50215-1
.
Dataset
Defective Zirconia Promotes Monometallic Iron Catalysts for Higher Alcohol Synthesis
Pérez-Ramírez. Associated publication:
10.1016/j.checat.2024.101010
.
Dataset
Effective engineering of a ketoreductase for the biocatalytic synthesis of an ipatasertib precursor
Buller. Associated publication:
10.1038/s42004-024-01130-5
.
Software
Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning
Krause, Ward. Associated publication:
10.1021/acscentsci.4c00258
.
Dataset
Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning
Krause, Ward.
Dataset
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
Low-nuclearity CuZn ensembles on ZnZrOx catalyze methanol synthesis from CO2
Jeschke, Pérez-Ramírez, López. Associated publication:
10.1038/s41467-024-47447-6
.
Dataset
MHNN: Molecular Hypergraph Neural Networks
Schwaller. Associated publication:
10.1063/5.0193557
.
Software
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
Mixed-metal Ionothermal Synthesis of Metallophthalocyanine Covalent Organic Frameworks for CO2 Capture and Conversion
Coskun. Associated publication:
10.1002/anie.202309775
.
Dataset
Of Glasses and Crystals: Mitigating the Deactivation of CaO-Based CO2 Sorbents through Calcium Aluminosilicates
Müller. Associated publication:
10.1021/jacsau.3c00475
.
Dataset
Performance polyamides built on a sustainable carbohydrate core
Luterbacher, Marti. Associated publication:
10.1038/s41893-024-01298-7
.
Dataset
Probing Surface Transformations of Lanthanum Nickelate Electrocatalysts during Oxygen Evolution Reaction
Müller. Associated publication:
10.1021/jacs.4c00863
.
Dataset
Reaction-Induced Metal-Metal Oxide Interactions in Pd In2O3/ZrO2 Catalysts Drive Selective and Stable CO2 Hydrogenation to Methanol
Pérez-Ramírez, López. Associated publication:
10.1002/anie.202306563
.
Dataset
Reactivity Switch of Platinum with Gallium: From Reverse Water Gas Shift to Methanol Synthesis
Copéret. Associated publication:
10.1021/jacs.4c01144
.
Dataset
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
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
The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for activity
Milton.
Dataset
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
Tracking Coordination Environment and Reaction Intermediates in Homogeneous and Heterogeneous Epoxidation Catalysts via Ti L
2,3
-Edge Near-Edge X-ray Absorption Fine Structures
Copéret. Associated publication:
10.1021/jacs.3c12831
.
Dataset
philpreikschas/operando-ir: v0.1.1
Pérez-Ramírez. Associated publication:
10.1038/s41467-024-47447-6
.
Dataset
Raw Supplementary information for the article "Benzylic C(sp3)-H Azidation: Copper vs Iron Catalysis"
Waser. Associated publication:
10.1002/hlca.202400004
.
Dataset
The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for activity
Milton. Associated publication:
10.1021/jacsau.3c00567
.
Dataset
GAUCHE: A Library for Gaussian Processes in Chemistry
Schwaller. Associated publication:
10.48550/arxiv.2212.04450
.
Software
An artificial nickel chlorinase based on the biotin–streptavidin technology
Ward. Associated publication:
10.1039/d3cc05847f
.
Dataset
Artificial Metalloenzyme Catalyzed Enantioselective Carboamination of Alkenes
Ward. Associated publication:
10.1002/cctc.202400365
.
Dataset
Clipboard-to-SMILES-Converter
Laino, Schwaller. Associated publication:
10.1002/ail2.91
.
Software
Data and code for "3DReact: Geometric Deep Learning for Chemical Reactions"
Krause, Corminboeuf. Associated publication:
10.1021/acs.jcim.4c00104
.
Dataset
Dataset supporting "Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States"
Corminboeuf. Associated publication:
10.1021/acs.jpclett.4c01657
.
Dataset
Dataset supporting Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions
Corminboeuf. Associated publication:
10.1021/acscatal.4c01175
.
Dataset
Dataset: CO Cofeeding Affects Product Distribution in CH
3
Cl Coupling over ZSM-5 Zeolite: Pressure Twists the Plot
Bodi/Hemberger, Pérez-Ramírez. Associated publication:
10.1002/ange.202401060
.
Dataset
Dataset: Embracing Data Science in Catalysis Research
Pérez-Ramírez. Associated publication:
10.1038/s41929-024-01150-3
.
Dataset
FG-dataset
López. Associated publication:
10.1038/s43588-023-00437-y
.
Dataset
HSQC0
Luterbacher. Associated publication:
10.1002/ange.202404442
.
Software
Is lithium from geothermal brines the sustainable solution for Li-ion batteries?
Hellweg. Associated publication:
10.1016/j.rser.2024.114456
.
Dataset
ODEFormer: Symbolic Regression of Dynamical Systems with Transformers
Schwaller. Associated publication:
10.48550/arxiv.2310.05573
.
Software
amuse
López. Associated publication:
10.1039/d3dd00163f
.
Software
https://github.com/rxn4chemistry/rxn4chemistry
Laino. Associated publication:
10.1038/s41524-024-01290-x
.
Software
operando-ir
Pérez-Ramírez. Associated publication:
10.1038/s41467-024-47447-6
.
Software
Absolute Sustainability Assessment of Flue Gas Valorization to Ammonia and Synthetic Natural Gas
Guillén-Gosálbez.
Dataset
An Artificial [Fe4S4]-Containing Metalloenzyme for the Reduction of CO2 to Hydrocarbons
Ward. Associated publication:
10.1021/jacs.3c03546
.
Dataset
Artificial Metalloenzyme-Catalyzed Enantioselective Amidation via Nitrene Insertion in Unactivated C(sp3)–H Bonds
Ward. Associated publication:
10.1021/jacs.3c03969
.
Dataset
ChemCrow: Augmenting large-language models with chemistry tools
Schwaller. Associated publication:
10.1038/s42256-024-00832-8
.
Dataset
Copper-Phosphonate Lamella Intermediates Control the Shape of Colloidal Copper Nanocrystals
Buonsanti. Associated publication:
10.1021/jacs.2c03489
.
Dataset
Dataset: Nitrogen fixation and hydrogen evolution by sterically encumbered Mo-nitrogenase
Milton. Associated publication:
10.1021/jacsau.3c00165
.
Dataset
Design of technical ZnO/ZrO2 catalysts for CO2 hydrogenation to green methanol
Jeschke, Pérez-Ramírez.
Dataset
Droplet-based Microfluidics Reveals Insights into Cross-Coupling Mechanisms over Single-Atom Heterogeneous Catalysts
deMello, Pérez-Ramírez. Associated publication:
10.1002/anie.202401056
.
Dataset
Environmental footprint of Internet consumption
Guillén-Gosálbez. Associated publication:
10.1038/s41467-024-47621-w
.
Dataset
Hybrid Oxide Coatings Generates Stable Cu Catalysts for CO2 Electroreduction
Buonsanti. Associated publication:
10.1038/s41563-024-01819-x
.
Dataset
Integrated Conversion of Lignocellulosic Biomass to Bio-Based Amphiphiles using a Functionalization-Defunctionalization Approach
Luterbacher. Associated publication:
10.1002/anie.202312823
.
Dataset
Mapping Catalyst–Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions
Corminboeuf, Cramer. Associated publication:
10.1002/chem.202200399
.
Dataset
Methoxycyclization of 1,5-Enynes by Coinage Metal Catalysts: Is Gold Always Superior?
Corminboeuf. Associated publication:
10.1002/hlca.202100134
.
Dataset
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
OpenNMT-py
Laino. Associated publication:
10.1038/s42256-021-00319-w
.
Software
OpenNMT-py
Laino. Associated publication:
10.26434/chemrxiv.13273310.v1
.
Software
Operando Laser Scattering: Probing the Evolution of Local pH Changes on Complex Electrode Architectures
Broekmann. Associated publication:
10.1149/1945-7111/ac1212
.
Dataset
Porous polyisothiocyanurates for selective palladium recovery and heterogeneous catalysis
Coskun, Nachtegaal/Safonova, Copéret. Associated publication:
10.1016/j.chempr.2022.05.009
.
Dataset
Raw data for the article "Organic Dye Photocatalyzed Synthesis of Functionalized Lactones and Lactams via a Cyclization-Alkynylation Cascade"
Waser.
Dataset
The effect of two ecological factors upon the inversion frequencies in D. melanogaster cage population.
Müller, Copéret. Associated publication:
10.1002/adfm.202302916
.
Dataset
Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives
Corminboeuf. Associated publication:
10.1039/D2SC06793E
.
Dataset
ZnO-Promoted Inverse ZrO2–Cu Catalysts for CO2-Based Methanol Synthesis under Mild Conditions
Pérez-Ramírez. Associated publication:
10.1021/acssuschemeng.1c04751
.
Dataset
lcmd-epfl/volcanic: Locked release for Zenodo.
Corminboeuf. Associated publication:
10.1038/s41596-022-00726-2
.
Dataset
2023
ART Polymerization Networks
Reiher. Associated publication:
10.1021/acs.jcim.3c00102
.
Dataset
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
Chemical compounds standardization with language models
Laino. Associated publication:
10.1088/2632-2153/ace878
.
Software
Controlling the selectivity of the hydrogenolysis of polyamides catalysed by ceria-supported metal nanoparticles
Dyson. Associated publication:
10.1038/s41467-023-42246-x
.
Dataset
Data to support the article "Benchmarking machine-readable vectors of chemical reactions on computed activation barriers"
Corminboeuf. Associated publication:
10.1039/d3dd00175j
.
Dataset
Dataset for Quantitative description of metal center organization in single-atom catalysts
Pérez-Ramírez, López. Associated publication:
10.1002/adma.202307991
.
Dataset
Dataset for publication "Parallel experiments in electrochemical CO2 reduction enabled by standardized analytics"
Battaglia. Associated publication:
10.1038/s41929-024-01172-x
.
Dataset
Enhanced deep-learning model for carbon footprints of chemicals
Hellweg. Associated publication:
10.1021/acssuschemeng.3c07038
.
Dataset
Evidence of bifunctionality of carbons and metal atoms in catalyzed acetylene hydrochlorination
Jeschke, Pérez-Ramírez, López. Associated publication:
10.1038/s41467-023-41344-0
.
Dataset
LibGENiE – A bioinformatic pipeline for the design of information-enriched enzyme libraries
Buller. Associated publication:
10.1016/j.csbj.2023.09.013
.
Dataset
Raw data for the article "One-Pot Synthesis of Functionalized Bis(trifluoromethylated) Benziodoxoles from Iodine(I) Precursors"
Waser. Associated publication:
10.1039/d3cc04525k
.
Dataset
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
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
The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis
Buller. Associated publication:
10.1038/s41929-023-01018-y
.
Dataset
Dataset of Computational prediction of complex cationic rearrangement outcomes
Tiefenbacher. Associated publication:
10.1038/s41586-023-06854-3
.
Software
Electrostatic [FeFe]-hydrogenase–carbon nitride assemblies for efficient solar hydrogen production
Milton. Associated publication:
10.1039/d4sc00640b
.
Dataset
M-ZnZrOx
López. Associated publication:
10.1038/s41467-024-47447-6
.
Dataset
NC_proximity_effects_TEM
Pérez-Ramírez, López. Associated publication:
10.1002/adma.202307991
.
Dataset
Pd_cross_coupling_droplet_XAS
López. Associated publication:
10.1002/anie.202401056
.
Dataset
Pt_acetylene_hydrochlorination
López. Associated publication:
10.1038/s41467-023-41344-0
.
Dataset
Reaction-agnostic featurization of bidentate ligands for Bayesian ridge regression of enantioselectivity
Corminboeuf, Waser. Associated publication:
10.1021/acscatal.4c02452
.
Dataset
A customized Bayesian algorithm to optimize enzyme-catalyzed reactions
Ward.
Dataset
Dataset for "Automated prediction of ground state spin for transition metal complexes"
Corminboeuf. Associated publication:
10.1039/d4dd00093e
.
Dataset
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
Dataset of Biomimetic tail-to-head terpene cyclizations using the resorcin[4]arene capsule catalyst
Tiefenbacher. Associated publication:
10.1038/s41596-023-00919-3
.
Dataset
Dataset supporting "A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target"
Corminboeuf. Associated publication:
10.1039/d3sc06208b
.
Dataset
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
Dataset supporting Engineering frustrated lewis pair active sites in porous organic scaffolds for catalytic CO₂ hydrogenation
Corminboeuf. Associated publication:
10.1021/jacs.4c01890
.
Dataset
Datasets used in Aligned Diffusion Schroedinger Bridges
Krause. Associated publication:
10.48550/arxiv.2302.11419
.
Software
Leveraging large language models for predictive chemistry
Schwaller. Associated publication:
10.1038/s42256-023-00788-1
.
Dataset
Manganese Transfer Hydrogenases Based on the Biotin‐Streptavidin Technology
Ward. Associated publication:
10.1002/anie.202311896
.
Dataset
reply-physics-reactions
Corminboeuf. Associated publication:
10.1088/2632-2153/acee43
.
Software
sac_ml
López. Associated publication:
10.1039/d3ta05898k
.
Dataset
A Cation Concentration Gradient Approach to Tune the Selectivity and Activity of CO2 Electroreduction
Hu. Associated publication:
10.1002/anie.202214173
.
Dataset
A Customized Bayesian Algorithm to Optimize Enzyme-Catalyzed Reactions
Ward. Associated publication:
10.1021/acssuschemeng.3c02402
.
Dataset
Absolute environmental sustainability assessment of renewable dimethyl ether fuelled heavy-duty trucks
Guillén-Gosálbez, Pérez-Ramírez. Associated publication:
10.1039/D2SE01409B
.
Dataset
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
Assessing the Environmental Potential of Hydrogen from Waste Polyethylene
Guillén-Gosálbez. Associated publication:
10.1016/B978-0-323-85159-6.50322-5
.
Dataset
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
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
Boosting Nitrate to Ammonia Electroconversion through Hydrogen Gas Evolution over Cu-foam@mesh Catalysts
Broekmann. Associated publication:
10.1021/acscatal.3c00716
.
Dataset
CO2 Conversion at High Current Densities: Stabilization of Bi(III) Containing Electrocatalysts under CO2 Gas Flow Conditions
Broekmann.
Dataset
Chlorination of arenes via the degradation of toxic chlorophenols
Dyson.
Dataset
Chlorine-Promoted Copper Catalysts for CO2 Electroreduction into Highly Reduced Products
Pérez-Ramírez, López. Associated publication:
10.1016/j.xcrp.2023.101294
.
Dataset
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
Müller, Nachtegaal/Safonova, Copéret. Associated publication:
10.1021/jacsau.3c00319
.
Dataset
Data Set for Copper-Catalyzed Benzylic Functionalization of Lignin-Derived Monomers
Hu. Associated publication:
10.1002/cssc.202300703
.
Dataset
Data for "Transparent Porous Conductive Substrates for Gas-Phase Photoelectrochemical Hydrogen Production"
Sivula. Associated publication:
10.1002/adma.202208740
.
Dataset
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
Data from: Cu+ transient species mediate Cu catalyst reconstruction during CO2 electroreduction
López, Buonsanti. Associated publication:
10.1038/s41929-023-01070-8
.
Dataset
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
Data set for the journal article: Site-Specific Protein Ubiquitylation Using an Engineered, Chimeric E1 Activating Enzyme and E2 SUMO Conjugating Enzyme Ubc9
Bode. Associated publication:
10.1021/acscentsci.1c01490
.
Dataset
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
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
Data-Driven Elucidation of Flavor Chemistry
Hellweg. Associated publication:
10.1021/acs.jafc.3c00909
.
Dataset
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
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
Dataset for Colloidal CsPbX3 Nanocrystals with Thin Metal Oxide Gel Coatings
Kovalenko. Associated publication:
10.1021/acs.chemmater.2c03562
.
Dataset
Dataset for Precursor Nuclearity and Ligand Effects in Atomically-Dispersed Heterogeneous Iron Catalysts for Alkyne Semi-Hydrogenation
Pérez-Ramírez, López. Associated publication:
10.1002/cctc.202100235
.
Dataset
Dataset for Process design within planetary boundaries: Application to CO2 based methanol production
Guillén-Gosálbez. Associated publication:
10.1016/j.ces.2021.116891
.
Dataset
Dataset for Reaction-Induced Formation of Stable Mononuclear Cu(I)Cl Species on Carbon for Low-Footprint Vinyl Chloride Production
Jeschke, Guillén-Gosálbez, Pérez-Ramírez, Nachtegaal/Safonova, López. Associated publication:
10.1002/adma.202211464
.
Dataset
Dataset: Economic and Environmental Barriers of CO2‑Based Fischer−Tropsch Electro-Diesel
Guillén-Gosálbez. Associated publication:
10.1021/acssuschemeng.2c01983
.
Dataset
Dataset: Facile functionalization of carbon electrodes for efficient electroenzymatic hydrogen production
Broekmann, Milton. Associated publication:
10.1021/jacsau.2c00551
.
Dataset
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
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
DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space
Luber. Associated publication:
10.1021/acs.jcim.2c00883
.
Dataset
Design of Flame-Made ZnZrOx Catalysts for Sustainable Methanol Synthesis from CO2
Jeschke, Pérez-Ramírez, López, Stark. Associated publication:
10.1002/aenm.202204122
.
Dataset
Diformylxylose as a new polar aprotic solvent produced from renewable biomass
Luterbacher. Associated publication:
10.1039/D1GC00641J
.
Dataset
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
Droplet-Based Microfluidics Platform for the Synthesis of Single-Atom Heterogeneous Catalysts
deMello, Pérez-Ramírez. Associated publication:
10.1002/sstr.202200284
.
Dataset
Economic and Environmental Performance of an Integrated CO2 Refinery
Guillén-Gosálbez. Associated publication:
10.1021/acssuschemeng.2c06724
.
Dataset
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
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
Energy crisis in Europe enhances the sustainability of green chemicals
Guillén-Gosálbez, Pérez-Ramírez. Associated publication:
10.1039/D3GC01053H
.
Dataset
Enhancing diversity in language based models for single-step retrosynthesis
Laino. Associated publication:
10.1039/d2dd00110a
.
Dataset
Environmental Sustainability Assessment of Hydrogen from Waste Polymers
Guillén-Gosálbez, Pérez-Ramírez. Associated publication:
10.1021/acssuschemeng.2c05729
.
Dataset
Environmental and economic potential of decentralised electrocatalytic ammonia synthesis powered by solar energy
Guillén-Gosálbez, Pérez-Ramírez. Associated publication:
10.1039/D2EE02683J
.
Dataset
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
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
Flame-made ternary Pd-In2O3-ZrO2 catalyst with enhanced oxygen vacancy generation for CO2 hydrogenation to methanol
Jeschke, Pérez-Ramírez, Nachtegaal/Safonova, Stark. Associated publication:
10.1038/s41467-022-33391-w
.
Dataset
GAME-Net
López. Associated publication:
10.1038/s43588-023-00437-y
.
Dataset
Hybridization of Fossil- and CO2-Based Routes for Ethylene Production using Renewable Energy
Guillén-Gosálbez, Pérez-Ramírez. Associated publication:
10.1002/cssc.202001312
.
Dataset
Implications of Ga Promotion and Metal-Oxide Interface from Tailored PtGa Propane Dehydrogenation Catalysts Supported on Carbon
Copéret. Associated publication:
10.1039/d3sc04711c
.
Dataset
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
Legacy and Emerging Plasticizers and Stabilizers in PVC Floorings - Rawdata
Hellweg, Wang. Associated publication:
10.1021/acs.est.3c04851
.
Dataset
Life Cycle Assessment (LCA) calculations for the article "Geminal-atom catalysis for cross-coupling"
Guillén-Gosálbez.
Dataset
Low-Valent Manganese Atoms Stabilized on Ceria for Nitrous Oxide Synthesis
Jeschke, Pérez-Ramírez, López. Associated publication:
10.1002/adma.202211260
.
Dataset
Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space
Luber. Associated publication:
10.1021/acs.jpclett.1c04004
.
Dataset
Mechanistic classification and benchmarking of polyolefin depolymerization over silica-alumina-based catalysts
Dyson. Associated publication:
10.1038/s41467-022-32563-y
.
Dataset
Multi-Scale Representation Learning on Proteins
Krause. Associated publication:
10.48550/arXiv.2204.02337
.
Dataset
Navigating within the Safe Operating Space with Carbon Capture On-Board
Guillén-Gosálbez. Associated publication:
10.1021/acssuschemeng.2c04627
.
Dataset
Pathways to enhance electrochemical CO2 reduction identified through direct pore-level modeling (data for figures)
Haussener. Associated publication:
10.1039/D3EY00122A
.
Dataset
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
Planetary Boundaries Analysis of Low-Carbon Ammonia Production Routes
Guillén-Gosálbez, Pérez-Ramírez. Associated publication:
10.1021/acssuschemeng.1c01915
.
Dataset
Planetary Boundaries Assessment of Flue Gas Valorization into Ammonia and Methane
Guillén-Gosálbez.
Dataset
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
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
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"
Chen. Associated publication:
10.1021/acs.organomet.2c00341
.
Dataset
Raw Data for the Article "Zwitterionic Halido Cyclopentadienone Iron Complexes and Their Catalytic Performance in Hydrogenation Reactions"
Chen. Associated publication:
10.1021/acs.inorgchem.2c04298
.
Dataset
Raw data for article "Acyl-Ethynylbenziodoxolone (acyl-EBX): Access to Ketene Dithio-arylacetals"
Waser. Associated publication:
10.1021/acs.orglett.3c02869
.
Dataset
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
Raw data for the Article "Cyclopentadienone Iron Complex-Catalyzed Hydrogenation of Ketones: An Operando Spectrometric Study Using Pressurized Sample Infusion-Electrospray Ionization-Mass Spectrometry"
Chen. Associated publication:
10.1107/s205698902300498x
.
Dataset
Raw data for the article " Azido-Alkynylation of Alkenes Through Radical-Polar Crossover "
Waser. Associated publication:
10.1039/d3sc03309k
.
Dataset
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
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
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
Raw data for the article: High-throughput computational solvent screening for lignocellulosic biomass processing
Luterbacher. Associated publication:
10.1016/j.cej.2022.139476
.
Dataset
Regionalized life cycle assessment of present and future lithium production for Li-ion batteries
Hellweg. Associated publication:
10.1016/j.resconrec.2022.106611
.
Dataset
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
Selectivity Control in Palladium-Catalyzed CH2Br2 Hydrodebromination on Carbon-Based Materials by Nuclearity and Support Engineering
Pérez-Ramírez, Nachtegaal/Safonova, López. Associated publication:
10.1021/acscatal.2c06394
.
Dataset
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
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
Supporting Information for the article "Exploring Photoredox-Catalyzed (Re)functionalizations with Core-Modified Benziodoxolones"
Waser. Associated publication:
10.1002/hlca.202200161
.
Dataset
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
The role of hydrogen in heavy transport to operate within planetary boundaries
Guillén-Gosálbez. Associated publication:
10.1039/D1SE00790D
.
Dataset
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
Trade-offs between Sustainable Development Goals in carbon capture and utilisation
Guillén-Gosálbez, Pérez-Ramírez. Associated publication:
10.1039/D2EE01153K
.
Dataset
Ultrahigh Mass Activity Pt Entities Consisting of Pt Single atoms, Clusters, and Nanoparticles for Improved Hydrogen Evolution Reaction
Nachtegaal/Safonova. Associated publication:
10.1002/smll.202205885
.
Dataset
equidock_public
Krause. Associated publication:
10.48550/arXiv.2111.07786
.
Software
lcmd-epfl/MLKRR: First release!
Corminboeuf. Associated publication:
10.1088/2632-2153/ac8e4f
.
Dataset
lcmd-epfl/mlr_organocatalyst_fragments: Zenodo deposited version of the code and data
Corminboeuf. Associated publication:
10.1039/D2QO00550F
.
Dataset
lcmd-epfl/molassembler_script: Zenodo release updater
Corminboeuf, Reiher. Associated publication:
10.1039/D2SC01714H
.
Dataset
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
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
2022
Sustainable polyesters via direct functionalization of lignocellulosic sugars
Luterbacher, Marti.
Dataset
Cu-CO3
Pérez-Ramírez, López. Associated publication:
10.1021/jacs.3c08079
.
Dataset
FG-dataset (DFT)
López. Associated publication:
10.1038/s43588-023-00437-y
.
Dataset
Mn_SAC_N2O
Jeschke, Pérez-Ramírez, López. Associated publication:
10.1002/adma.202211260
.
Dataset
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
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
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
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
Catalytic Synergies in Bimetallic Ru-Pt Single-Atom Catalysts via Speciation Control
Pérez-Ramírez, Nachtegaal/Safonova, López. Associated publication:
10.1002/adfm.202206513
.
Dataset
Chemical Looping Partial Oxidation of Methane: Reducing Carbon Deposition through Alloying
Müller. Associated publication:
10.1021/acs.energyfuels.2c01345
.
Dataset
Colloidal-ALD Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex
Buonsanti. Associated publication:
10.1021/jacs.1c12538
.
Dataset
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
CuOCl
Pérez-Ramírez, López. Associated publication:
10.1016/j.xcrp.2023.101294
.
Dataset
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
Data set for the journal article "Surface Intermediates in In-Based ZrO2-Supported Catalysts for Hydrogenation of CO2 to Methanol"
Müller, Copéret. Associated publication:
10.1021/acs.jpcc.1c08814
.
Dataset
Data set for the journal article "Improving the lifetime of hybrid CoPc@MWCNT catalysts for selective electrochemical CO2-to-CO conversion"
Broekmann.
Dataset
Data set for the journal article Structural Analysis of Metal Coordination Sites in Single-Atom Catalysts Based on Carbon Nitrides
Müller, Pérez-Ramírez, Nachtegaal/Safonova, López, Copéret. Associated publication:
10.1002/smll.202202080
.
Dataset
Data to support "Physics-based representations for machine learning properties of chemical reactions
Corminboeuf. Associated publication:
10.1088/2632-2153/ac8f1a
.
Dataset
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
Dataset for "Oxidase-type C-H/C-H coupling using an isoquinoline-derived organic photocatalyst"
Hu. Associated publication:
10.1002/anie.202202649
.
Dataset
Dataset for Automated Image Analysis for Single-Atom Detection in Catalytic Materials by Transmission Electron Microscopy
Pérez-Ramírez, López. Associated publication:
10.1021/jacs.1c12466
.
Dataset
Dataset of "Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskites Nanocrystals" publication
Kovalenko. Associated publication:
10.1021/jacs.1c02403
.
Dataset
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
Dataset to: Unraveling Radical and Oxygenate Routes in the Oxidative Dehydrogenation of Propane over Boron Nitride
Bodi/Hemberger, Pérez-Ramírez. Associated publication:
10.1021/jacs.2c12970
.
Dataset
Dataset: Ketenes in the Induction of the Methanol-to-Olefins Process
Bodi/Hemberger. Associated publication:
10.1002/anie.202207777
.
Dataset
Design of Flame-Made ZnZrOx Catalysts for Sustainable Methanol Synthesis from CO₂
Jeschke, Pérez-Ramírez, López, Stark. Associated publication:
10.1002/aenm.202204122
.
Dataset
Dual Photoredox and Copper Catalysis: Enantioselective 1,2- Amidocyanation of 1,3-Dienes
Zhu. Associated publication:
10.1021/acscatal.3c01782
.
Dataset
Elucidation of radical- and oxygenate-driven paths in zeolite-catalyzed conversion of methanol and methyl chloride to hydrocarbons
Jeschke, Bodi/Hemberger, Pérez-Ramírez. Associated publication:
10.1038/s41929-022-00808-0
.
Dataset
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
Long-chain hydrocarbons by CO2 electroreduction using polarized nickel catalysts
Pérez-Ramírez, López. Associated publication:
10.1038/s41929-022-00803-5
.
Dataset
Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts
Laino. Associated publication:
10.1039/d2dd00125j
.
Dataset
Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement
Corminboeuf, Zhu. Associated publication:
10.1021/jacs.2c06578
.
Dataset
Novel Ni Foam Catalysts for Sustainable Nitrate to Ammonia Electroreduction
Broekmann. Associated publication:
10.1016/j.jhazmat.2022.129504
.
Dataset
OSCAR: An extensive repository of chemically and functionally diverse organocatalysts
Corminboeuf. Associated publication:
10.1039/D2SC04251G
.
Dataset
Pd_hydrodebromination
Pérez-Ramírez, Nachtegaal/Safonova, López. Associated publication:
10.1021/acscatal.2c06394
.
Dataset
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
Raw data for the article " Pd(II)-Catalyzed Aminoacetoxylation of Alkenes via Tether Formation"
Waser. Associated publication:
10.1021/acs.orglett.2c01838
.
Dataset
Raw data for the article "Asymmetric Cyclopropanation and Epoxidation via a Catalytically Formed Chiral Auxiliary"
Waser. Associated publication:
10.1002/anie.202113925
.
Dataset
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
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
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
Redispersion strategy for high-loading carbon-supported metal catalysts with controlled nuclearity
Jeschke, Pérez-Ramírez. Associated publication:
10.1039/D1TA09238C
.
Dataset
Structure of Na Species in Promoted CaO-Based Sorbents and Their Effect on the Rate and Extent of the CO2 Uptake
Müller, Copéret. Associated publication:
10.1002/adfm.202302916
.
Dataset
Supplementary Material for Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts
Corminboeuf. Associated publication:
10.1002/anie.202202727
.
Dataset
Supramolecular Capsule Catalysis Enables the Exploration of Terpenoid Chemical Space Untapped by Nature
Tiefenbacher. Associated publication:
10.1002/anie.202218625
.
Dataset
Sustainable polyesters via direct functionalization of lignocellulosic sugars
Luterbacher. Associated publication:
10.1038/s41557-022-00974-5
.
Dataset
Synergistic_bimetallic_Pt-Ru_NC
Pérez-Ramírez, Nachtegaal/Safonova, López. Associated publication:
10.1002/adfm.202206513
.
Dataset
WelO5* bound to Zn(II), Cl, and 2-oxoglutarate
Buller. Associated publication:
10.1002/cctc.202201115
.
Dataset
Zibunas/Towards-circular-plastics-within-planetary-boundaries: Matlab code & result data
Bardow, Guillén-Gosálbez. Associated publication:
10.1038/s41893-022-01054-9
.
Dataset
cell2mol: encoding chemistry to interpret crystallographic data
Corminboeuf. Associated publication:
10.1038/s41524-022-00874-9
.
Dataset
lcmd-epfl/NaviCatGA: v1.0.0
Corminboeuf.
Dataset
rxn4chemistry/biocatalysis-model: Initial Release
Laino. Associated publication:
10.1038/s41467-022-28536-w
.
Dataset
2021
1,3,2-Diazaphospholene-Catalyzed Reductive Cyclizations of Organohalides
Cramer. Associated publication:
10.1002/anie.202202306
.
Dataset
Assessing the persistence of chalcogen bonds in solution with neural network potentials
Corminboeuf. Associated publication:
10.1063/5.0085153
.
Dataset
Bene94/Plastic-supply-chain-model-including-matlab-code-: V1.0
Bardow, Guillén-Gosálbez. Associated publication:
10.1038/s41893-022-01054-9
.
Dataset
CH2Br2_Hydrodebromination
Pérez-Ramírez, López. Associated publication:
10.1021/acscatal.1c04345
.
Dataset
CH2Br2_Hydrodebromination_Additional
Pérez-Ramírez, López. Associated publication:
10.1021/acscatal.1c04345
.
Dataset
Cobalt(III)-Catalyzed Diastereo- and Enantioselective Three-Component C–H Functionalization
Cramer. Associated publication:
10.1021/acscatal.1c03153
.
Dataset
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
Dataset for "Perovskite Quantum Dots for Super-Resolution Optical Microscopy: Where Strong Photoluminescence Blinking Matters"
Kovalenko. Associated publication:
10.1002/adom.202100620
.
Dataset
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