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20242023202220212020
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    Gold(162)/ Hybrid(140)/ Green(56) OA
    /
    Major(336)/ minor(40) contribution
    Joint publication by X groups (80)

    2024

  1. 2

    3DReact: Geometric deep learning for chemical reactions

    P. van Gerwen, K.R. Briling, C. Bunne, V.R. Somnath, R. Laplaza, A. Krause, C. CorminboeufJ. Chem. Inf. Model. 2024, 64, 5771. DOI: 10.1021/acs.jcim.4c00104. Dataset: 10.5281/zenodo.12744940 (Zenodo).

  2. 109Ag NMR chemical shift as a descriptor for Brønsted acidity from molecules to materials

    C. Hansen, S.R. Docherty, W. Cao, A. Yakimov, C. CopéretChem. Sci. 2024, 15, 3028. DOI: 10.1039/d3sc04067d.

  3. A Ni(0) methyl complex based on a bimetallic Ni–Ga framework

    M.M. Andrey, A. Bütikofer, R. Wolf, S.A. Künzi, P. ChenOrganometallics 2024, 43, 1276. DOI: 10.1021/acs.organomet.4c00111.

  4. A generalized model for estimating adsorption energies of single atoms on doped carbon materials

    M.G. Minotaki, J. Geiger, A. Ruiz-Ferrando, A. Sabadell-Rendón, N. LópezJ. Mater. Chem. A 2024, 12, 11049. DOI: 10.1039/d3ta05898k. Dataset: 10.19061/iochem-bd-1-329 (ioChem-BD).

  5. A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

    S. Gallarati, P. van Gerwen, R. Laplaza, L. Brey, A. Makaveev, C. CorminboeufChem. Sci. 2024, 15, 3640. DOI: 10.1039/d3sc06208b. Dataset: 10.24435/materialscloud:p4-gz (Materials Cloud).

  6. A human-machine interface for automatic exploration of chemical reaction networks

    M. Steiner, M. ReiherNat. Commun. 2024, 15, 3680. DOI: 10.1038/s41467-024-47997-9. Dataset: 10.5281/zenodo.10611686 (Zenodo).

  7. Accelerated chemical science with AI

    S. Back, A. Aspuru-Guzik, M. Ceriotti, G. Gryn'ova, B. Grzybowski, G.H. Gu, J. Hein, K. Hippalgaonkar, R. Hormázabal, Y. Jung, S. Kim, W.Y. Kim, S.M. Moosavi, J. Noh, C. Park, J. Schrier, P. Schwaller, K. Tsuda, T. Vegge, O.A. von Lilienfeld, A. WalshDigital Discovery 2024, 3, 23. DOI: 10.1039/d3dd00213f.

  8. Active learning streamlines development of high performance catalysts for higher alcohol synthesis

    M. Suvarna, T. Zou, S.H. Chong, Y. Ge, A.J. Martín, J. Pérez-RamírezNat. Commun. 2024, 15, 5844. DOI: 10.1038/s41467-024-50215-1. Dataset: 10.5281/zenodo.11639494 (Zenodo).

  9. An artificial nickel chlorinase based on the biotin–streptavidin technology

    K. Yu, K. Zhang, R.P. Jakob, T. Maier, T.R. WardChem. Commun. 2024, 60, 1944. DOI: 10.1039/d3cc05847f. Dataset: 10.5281/zenodo.12515594 (Zenodo).

  10. An evolved artificial radical cyclase enables the construction of bicyclic terpenoid scaffolds via an H-atom transfer pathway

    D. Chen, X. Zhang, A.A. Vorobieva, R. Tachibana, A. Stein, R.P. Jakob, Z. Zou, D.A. Graf, A. Li, T. Maier, B.E. Correia, T.R. WardNat. Chem. 2024, in press. DOI: 10.1038/s41557-024-01562-5. Dataset: 10.5281/zenodo.12914139. (Zenodo).

  11. Artificial metalloenzyme‐catalyzed enantioselective carboamination of alkenes

    K. Yu, R. Tachibana, C. Rumo, N.V. Igareta, K. Zhang, T.R. WardChemCatChem 2024, 16, e202400365. DOI: 10.1002/cctc.202400365. Dataset: 10.5281/zenodo.12683879 (Zenodo).

  12. Arylative ring expansion of 3‐vinylazetidin‐3‐ols and 3‐vinyloxetan‐3‐ols to dihydrofurans by dual palladium and acid catalysis

    T. Fujii, Q. Wang, J. ZhuAngew. Chem. 2024, 63, e202403484. DOI: 10.1002/anie.202403484.

  13. Augmented memory: Sample-efficient generative molecular design with reinforcement learning

    J. Guo, P. SchwallerJACS Au 2024, 4, 2160. DOI: 10.1021/jacsau.4c00066. Dataset: schwallergroup/augmented_memory (GitHub).

  14. Augmenting large language models with chemistry tools

    A.M. Bran, S. Cox, O.T. Schilter, C. Baldassari, A.D. White, P. SchwallerNat. Mach. Intell. 2024, 6, 525. DOI: 10.1038/s42256-024-00832-8. Dataset: 10.5281/zenodo.10884639 (Zenodo).

  15. Automated prediction of ground state spin for transition metal complexes

    C. Yuri, R. Laplaza, S. Vela, C. CorminboeufDigital Discovery 2024, 3, 1638. DOI: 10.1039/d4dd00093e. Dataset: 10.24435/materialscloud:jx-a5 (Materials Cloud).
  16. 2

    Balancing computational chemistry's potential with its environmental impact

    O.T. Schilter, P. Schwaller, T. LainoGreen Chem. 2024, 26, 8669. DOI: 10.1039/d4gc01745e.

  17. Bayesian optimisation for additive screening and yield improvements – beyond one-hot encoding

    B. Ranković, R. Griffiths, H.B. Moss, P. SchwallerDigital Discovery 2024, 3, 654. DOI: 10.1039/d3dd00096f.

  18. Beam enumeration: Probabilistic explainability for sample efficient self-conditioned molecular design

    J. Guo, P. SchwallerICLR 2024. DOI: 10.48550/arxiv.2309.13957. Dataset: schwallergroup/augmented_memory (GitHub).

  19. Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

    P. van Gerwen, K.R. Briling, Y. Calvino Alonso, M. Franke, C. CorminboeufDigital Discovery 2024, 3, 932. DOI: 10.1039/d3dd00175j. Dataset: 10.5281/zenodo.8309464 (Zenodo).
  20. 2

    Benzylic C(sp3)−H azidation: Copper vs iron catalysis

    A. Rentería‐Gómez, R.O. Torres‐Ochoa, P. Palamini, R. Simonet‐Davin, Q. Wang, J. Waser, J. ZhuHelv. Chim. Acta 2024, 107, e202400004. DOI: 10.1002/hlca.202400004. Dataset: 10.5281/zenodo.10620281 (Zenodo).
  21. 2

    CMD + V for chemistry: Image to chemical structure conversion directly done in the clipboard

    O.T. Schilter, T. Laino, P. SchwallerApplied AI Letters 2024, 5, e91. DOI: 10.1002/ail2.91. Dataset: o-schilter/clipboard-to-smiles-converter (GitHub).
  22. 2

    CO cofeeding affects product distribution in CH3Cl coupling over ZSM‐5 zeolite: Pressure twists the plot

    Z. Zhang, M. Vanni, X. Wu, P. Hemberger, A. Bodi, S. Mitchell, J. Pérez-RamírezAngew. Chem. 2024, 136, e202401060. DOI: 10.1002/ange.202401060. Dataset: 10.5281/zenodo.7916390 (Zenodo).

  23. Carbon–carbon bond cleavage for a lignin refinery

    Z. Luo, C. Liu, A. Radu, D.F. de Waard, Y. Wang, J. Behaghel de Bueren, P.D. Kouris, M.D. Boot, J. Xiao, H. Zhang, R. Xiao, J.S. Luterbacher, E.J.M. HensenNat. Chem. Eng. 2024, 1, 61. DOI: 10.1038/s44286-023-00006-0.

  24. Circularity assessment in a chemical company. Evaluation of mass-based vs. impact-based circularity

    M. Wiprächtiger, S. HellwegResour., Conserv. Recycl. 2024, 204, 107458. DOI: 10.1016/j.resconrec.2024.107458.

  25. Colloidal atomic layer deposition on nanocrystals using ligand-modified precursors

    P.B. Green, O. Segura Lecina, P.P. Albertini, M.A. Newton, K. Kumar, C. Boulanger, J. Leemans, P.B. Thompson, A. Loiudice, R. BuonsantiJ. Am. Chem. Soc. 2024, 146, 10708. DOI: 10.1021/jacs.4c00538.

  26. Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes

    O.T. Schilter, D.P. Gutierrez, L.M. Folkmann, A. Castrogiovanni, A. García-Durán, F. Zipoli, L.M. Roch, T. LainoChem. Sci. 2024, 15, 7732. DOI: 10.1039/d3sc05607d. Dataset: 10.5281/zenodo.10022311 (Zenodo).

  27. Computational prediction of complex cationic rearrangement outcomes

    T. Klucznik, L. Syntrivanis, S. Baś, B. Mikulak-Klucznik, M. Moskal, S. Szymkuć, J. Mlynarski, L. Gadina, W. Beker, M.D. Burke, K. Tiefenbacher, B. GrzybowskiNature 2024, 625, 508. DOI: 10.1038/s41586-023-06854-3. Dataset: nanotekton/ellipsoid_cavity (GitHub).

  28. Contrasting views of the electric double layer in electrochemical CO2 reduction: Continuum models vs molecular dynamics

    E.F. Johnson, S. HaussenerJ. Phys. Chem. C 2024, 128, 10450. DOI: 10.1021/acs.jpcc.4c03469.

  29. Current developments in operando electron paramagnetic resonance spectroscopy

    J. Fischer, M. Agrachev, J. Forrer, R. Tschaggelar, O. Oberhänsli, G. JeschkeChimia 2024, 78, 326. DOI: 10.2533/chimia.2024.326.

  30. Cyclopentadienone iron complex-catalyzed hydrogenation of ketones: The influence of the charge-tag on catalytic performance

    A. Bütikofer, V. Kesselring, P. ChenOrganometallics 2024, 43, 934. DOI: 10.1021/acs.organomet.3c00489.

  31. Defective zirconia promotes monometallic iron catalysts for higher alcohol synthesis

    Y. Ge, T. Zou, A.J. Martín, T. Black, R. Pöttgen, J. Pérez-RamírezChem Catal. 2024, 4, 101010. DOI: 10.1016/j.checat.2024.101010. Dataset: 10.5281/zenodo.10619310 (Zenodo).
  32. 2

    Design of technical ZnO/ZrO2 catalysts for CO2 hydrogenation to green methanol

    T. Zou, T. Pinheiro Araújo, M. Agrachev, X. Jin, F. Krumeich, G. Jeschke, S. Mitchell, J. Pérez-RamírezJ. Catal. 2024, 430, 115344. DOI: 10.1016/j.jcat.2024.115344.
  33. 2

    Droplet‐based microfluidics reveals insights into cross‐coupling mechanisms over single‐atom heterogeneous catalysts

    T. Moragues, G. Giannakakis, A. Ruiz-Ferrando, C.N. Borca, T. Huthwelker, A. Bugaev, A.J. de Mello, J. Pérez-Ramírez, S. MitchellAngew. Chem. 2024, 63, e202401056. DOI: 10.1002/anie.202401056. Datasets: 10.19061/iochem-bd-1-291 (ioChem-BD), 10.5281/zenodo.8399256 (Zenodo).

  34. Editing tetrasubstituted carbon: Dual C–O bond functionalization of tertiary alcohols enabled by palladium-based dyotropic rearrangement

    T. Delcaillau, B. Yang, Q. Wang, J. ZhuJ. Am. Chem. Soc. 2024, 146, 11061. DOI: 10.1021/jacs.4c02924.

  35. Effective engineering of a ketoreductase for the biocatalytic synthesis of an ipatasertib precursor

    S. Honda Malca, N. Duss, J. Meierhofer, D. Patsch, M. Niklaus, S. Reiter, S.P. Hanlon, D. Wetzl, B. Kuhn, H. Iding, R.M. BullerCommun. Chem. 2024, 7, 46. DOI: 10.1038/s42004-024-01130-5. Dataset: ccbiozhaw/ssal-kred_evolution (GitHub).

  36. Electron-transferring metalloenzymes and their potential biotechnological applications

    R.D. MiltonChimia 2024, 78, 13. DOI: 10.2533/chimia.2024.13.

  37. Electrostatic [FeFe]-hydrogenase–carbon nitride assemblies for efficient solar hydrogen production

    Y. Liu, C. Pulignani, S. Webb, S.J. Cobb, S. Rodríguez-Jiménez, D. Kim, R.D. Milton, E. ReisnerChem. Sci. 2024, 15, 6088. DOI: 10.1039/d4sc00640b. Dataset: 10.17863/cam.106936 (Zenodo).

  38. Embracing data science in catalysis research

    M. Suvarna, J. Pérez-RamírezNat. Catal. 2024, 7, 624. DOI: 10.1038/s41929-024-01150-3. Dataset: 10.5281/zenodo.10640876 (Zenodo).

  39. Engineering frustrated Lewis pair active sites in porous organic scaffolds for catalytic CO2 hydrogenation

    S. Das, R. Laplaza, J.T. Blaskovits, C. CorminboeufJ. Am. Chem. Soc. 2024, 146, 15806. DOI: 10.1021/jacs.4c01890. Dataset: 10.24435/materialscloud:90-b6 (Materials Cloud).
  40. 2

    Enhanced deep-learning model for carbon footprints of chemicals

    D. Zhang, Z. Wang, C. Oberschelp, E. Bradford, S. HellwegACS Sustainable Chem. Eng. 2024, 12, 2700. DOI: 10.1021/acssuschemeng.3c07038. Dataset: 10.5281/zenodo.10410702 (Zenodo).
  41. 2

    Enhanced sequence-activity mapping and evolution of artificial metalloenzymes by active learning

    T. Vornholt, M. Mutný, G.W. Schmidt, C. Schellhaas, R. Tachibana, S. Panke, T.R. Ward, A. Krause, M. JeschekACS Cent. Sci. 2024, 10, 1357. DOI: 10.1021/acscentsci.4c00258. Datasets: 10.5281/zenodo.12578395 (Zenodo), 10.1021/acscentsci.4c00258 (GitHub).

  42. Excelzyme: A Swiss university-industry collaboration for accelerated biocatalyst development

    S. Honda Malca, P. Stockinger, N. Duss, D. Milbredt, H. Iding, R.M. BullerChimia 2024, 78, 108. DOI: 10.2533/chimia.2024.108.

  43. From organic fragments to photoswitchable catalysts: The OFF–ON structural repository for transferable kernel-based potentials

    F. Celerse, M.D. Wodrich, S. Vela, S. Gallarati, R. Fabregat I De Aguilar-Amat, V. Jurásková, C. CorminboeufJ. Chem. Inf. Model. 2024, 64, 1201. DOI: 10.1021/acs.jcim.3c01953. Dataset: 10.24435/materialscloud:pz-2y (Materials Cloud).

  44. Fuelling the digital chemistry revolution with language models

    A. Cardinale, A. Castrogiovanni, T. Gaudin, J. Geluykens, T. Laino, M. Manica, D. Probst, P. Schwaller, A. Sobczyk, A. Toniato, A.C. Vaucher, H. Wolf, F. ZipoliChimia 2024, 77, 484. DOI: 10.2533/chimia.2023.484.

  45. GAUCHE: A library for Gaussian processes in chemistry

    R. Griffiths, L. Klarner, H. Moss, A. Ravuri, Y. Du, S.C. Stanton, G. Tom, B. Ranković, A.R. Jamasb, A. Deshwal, J. Schwartz, A. Tripp, G. Kell, S. Frieder, A. Bourached, A. Chan, J. Moss, C. Guo, J.P. Dürholt, J.W. Park, F. Strieth‐Kalthoff, A.A. Lee, B. Cheng, A. Aspuru-Guzik, P. Schwaller, J. TangNeurIPS 2024. DOI: 10.48550/arxiv.2212.04450. Dataset: leojklarner/gauche (GitHub).

  46. Graphene electrode for studying CO2 electroreduction nanocatalysts under realistic conditions in microcells

    S. Toleukhanova, T. Shen, C. Chang, S. Swathilakshmi, T. Bottinelli Montandon, V. TileliAdv. Mater. 2024, 36, 2311133. DOI: 10.1002/adma.202311133.

  47. Growing strings in a chemical reaction space for searching retrosynthesis pathways

    F. Zipoli, C. Baldassari, M. Manica, J. Born, T. Lainonpj Comput. Mater. 2024, 10, 101. DOI: 10.1038/s41524-024-01290-x. Dataset: rxn4chemistry/rxn4chemistry (GitHub).

  48. Heuristics and uncertainty quantification in rational and inverse compound and catalyst design

    T. Weymuth, M. ReiherElsevier eBooks 2024, 4, 485. DOI: 10.1016/b978-0-12-821978-2.00007-6.

  49. Hybrid oxide coatings generate stable Cu catalysts for CO2 electroreduction

    P.P. Albertini, M.A. Newton, M. Wang, O. Segura Lecina, P.B. Green, D.C. Stoian, E. Oveisi, A. Loiudice, R. BuonsantiNat. Mater. 2024, 23, 680. DOI: 10.1038/s41563-024-01819-x. Dataset: 10.5281/zenodo.10524037 (Zenodo).
  50. 2

    Integrating climate policies in the sustainability analysis of green chemicals

    A. Nabera, A.J. Martín, I. Istrate, J. Pérez-Ramírez, G. Guillén‐GosálbezGreen Chem. 2024, 26, 6461. DOI: 10.1039/d4gc00392f.

  51. Is lithium from geothermal brines the sustainable solution for Li-ion batteries?

    V. Schenker, P. Bayer, C. Oberschelp, S. PfisterRenewable Sustainable Energy Rev. 2024, 199, 114456. DOI: 10.1016/j.rser.2024.114456. Dataset: 10.5281/zenodo.13253266 (Zenodo).
  52. 2

    Legacy and emerging plasticizers and stabilizers in PVC floorings and implications for recycling

    H. Wiesinger, C. Bleuler, V. Christen, P. Favreau, S. Hellweg, M. Langer, R. Pasquettaz, A. Schönborn, Z. WangEnviron. Sci. Technol. 2024, 58, 1894. DOI: 10.1021/acs.est.3c04851. Dataset: 10.17632/s4g2y7c7c7.2 (Mendeley Data).

  53. Leveraging large language models for predictive chemistry

    K.M. Jablonka, P. Schwaller, A. Ortega-Guerrero, B. SmitNat. Mach. Intell. 2024, 6, 161. DOI: 10.1038/s42256-023-00788-1. Dataset: 10.5281/zenodo.7806672 (Zenodo).
  54. 4

    Low-nuclearity CuZn ensembles on ZnZrOx catalyze methanol synthesis from CO2

    T. Pinheiro Araújo, G. Giannakakis, J. Morales‐Vidal, M. Agrachev, Z. Ruiz-Bernal, P. Preikschas, T. Zou, F. Krumeich, P.O. Willi, W.J. Stark, R.N. Grass, G. Jeschke, S. Mitchell, N. López, J. Pérez-RamírezNat. Commun. 2024, 15, 3101. DOI: 10.1038/s41467-024-47447-6. Datasets: 10.19061/iochem-bd-1-288 (ioChem-BD), philpreikschas/operando-ir (GitHub), 10.5281/zenodo.10818471 (Zenodo), 10.5281/zenodo.8309938 (Zenodo).

  55. Machine learning-aided generative molecular design

    Y. Du, A.R. Jamasb, J. Guo, T. Fu, C. Harris, Y. Wang, C. Duan, P. Liò, P. Schwaller, T.L. BlundellNat. Mach. Intell. 2024, 6, 589. DOI: 10.1038/s42256-024-00843-5.

  56. Magnetic resonance velocimetry of particle hydrodynamics in a three-dimensional draft tube spout-fluid bed

    J.P. Metzger, B. Chen, A. Penn, C. Guenthner, K.P. Pruessmann, C.R. MüllerChem. Eng. J. 2024, 485, 149678. DOI: 10.1016/j.cej.2024.149678. Dataset: 10.5281/zenodo.10677372 (Zenodo).

  57. Microkinetic molecular volcano plots for enhanced catalyst selectivity and activity predictions

    T. Worakul, R. Laplaza, S. Das, M.D. Wodrich, C. CorminboeufACS Catal. 2024, 14, 9829. DOI: 10.1021/acscatal.4c01175. Dataset: 10.5281/zenodo.12731465 (Zenodo).

  58. Mn-promoted MoS2 catalysts for CO2 hydrogenation: enhanced methanol selectivity due to MoS2/MnOx interfaces

    G.A.S. Alves, G. Pacholik, S. Pollitt, T. Wagner, R. Rameshan, C. Rameshan, K. FöttingerCatal. Sci. Technol. 2024, 14, 1138. DOI: 10.1039/d3cy01711g.

  59. Molecular hypergraph neural networks

    J. Chen, P. SchwallerJ. Chem. Phys. 2024, 160, 144307. DOI: 10.1063/5.0193557. Dataset: schwallergroup/mhnn (GitHub).

  60. Nanoscale chemical reaction exploration with a quantum magnifying glass

    K. Csizi, M. Steiner, M. ReiherNat. Commun. 2024, 15, 5320. DOI: 10.1038/s41467-024-49594-2. Dataset: 10.5281/zenodo.10697553 (Zenodo).

  61. Operando observation of (bi)carbonate precipitation during electrochemical CO2 reduction in strongly acidic electrolytes

    F. Bernasconi, N. Plainpan, M. Mirolo, Q. Wang, P. Zeng, C. Battaglia, A. SenocrateACS Catal. 2024, 14, 8232. DOI: 10.1021/acscatal.4c01884. Dataset: 10.5281/zenodo.11112946 (Zenodo).

  62. Overcoming the pitfalls of computing reaction selectivity from ensembles of transition states

    R. Laplaza, M.D. Wodrich, C. CorminboeufJ. Phys. Chem. Lett. 2024, 15, 7363. DOI: 10.1021/acs.jpclett.4c01657. Dataset: 10.5281/zenodo.12569950 (Zenodo).

  63. Parallel experiments in electrochemical CO2 reduction enabled by standardized analytics

    A. Senocrate, F. Bernasconi, N. Plainpan, P. Kraus, C. BattagliaNat. Catal. 2024, 7, 742. DOI: 10.1038/s41929-024-01172-x. Dataset: 10.5281/zenodo.8319625 (Zenodo).
  64. 2

    Performance polyamides built on a sustainable carbohydrate core

    L.P. Manker, M.A. Hedou, C. Broggi, M.J. Jones, K. Kortsen, K. Puvanenthiran, Y. Kupper, H. Frauenrath, F. Marechal, V. Michaud, R. Marti, M.P. Shaver, J.S. LuterbacherNat. Sustain. 2024, 7, 640. DOI: 10.1038/s41893-024-01298-7. Dataset: 10.5281/zenodo.8321484 (Zenodo).

  65. Probing surface transformations of lanthanum nickelate electrocatalysts during oxygen evolution reaction

    Y. Wu, M. Janák, P.M. Abdala, C.N. Borca, A. Wach, A. Kierzkowska, F. Donat, T. Huthwelker, D.A. Kuznetsov, C.R. MüllerJ. Am. Chem. Soc. 2024, 146, 11887. DOI: 10.1021/jacs.4c00863. Dataset: 10.5281/zenodo.12699529 (Zenodo).

  66. Quantification of native lignin structural features with gel‐phase 2D‐HSQC0 reveals lignin structural changes during extraction

    C. Bourmaud, S. Bertella, A. Bosch Rico, S.D. Karlen, J. Ralph, J.S. LuterbacherAngew. Chem. 2024, 136, e202404442. DOI: 10.1002/ange.202404442. Dataset: 10.1002/ange.202404442 (GitHub).

  67. Quasi-operando transmission electron microscopy diagnostics for electrocatalytic processes in liquids

    V. TileliChimia 2024, 78, 339. DOI: 10.2533/chimia.2024.339.

  68. RAFT polymerization of renewable monomers with dithiobenzoates: Effect of Z-group substituents and reaction conditions

    S. Boner, K. Parkatzidis, N.D.A. Watuthanthrige, A. AnastasakiEur. Polym. J. 2024, 205, 112721. DOI: 10.1016/j.eurpolymj.2023.112721.

  69. Rate-determining step for electrochemical reduction of carbon dioxide into carbon monoxide at silver electrodes

    E. Boutin, S. HaussenerACS Catal. 2024, 14, 8437. DOI: 10.1021/acscatal.4c00192.
  70. 2

    Reaction-agnostic featurization of bidentate ligands for Bayesian ridge regression of enantioselectivity

    A. Schoepfer, R. Laplaza, M.D. Wodrich, J. Waser, C. CorminboeufACS Catal. 2024, 14, 9302. DOI: 10.1021/acscatal.4c02452. Dataset: 10.24435/materialscloud:c0-7z (Materials Cloud).

  71. Reactivity switch of platinum with gallium: From reverse water gas shift to methanol synthesis

    W. Zhou, E. Brack, C. Ehinger, J. Paterson, J. Southouse, C. CopéretJ. Am. Chem. Soc. 2024, 146, 10806. DOI: 10.1021/jacs.4c01144. Dataset: 10.5281/zenodo.12165447 (Zenodo).
  72. 2

    Reversible transformation of sub-nanometer Ga-based clusters to isolated [4]Ga(4Si) sites creates active centers for propane dehydrogenation

    C. Zixuan, A.I. Serykh, A. Kierzkowska, D. Gajan, S.R. Docherty, A. Yakimov, P.M. Abdala, C. Copéret, P. Florian, A. Fedorov, C.R. MüllerCatal. Sci. Technol. 2024, 14, 379. DOI: 10.1039/d3cy01446k. Dataset: 10.1039/d3cy01446k (Zenodo).

  73. SCINE—Software for chemical interaction networks

    T. Weymuth, J.P. Unsleber, P.L. Türtscher, M. Steiner, J. Sobez, C.H. Müller, M. Mörchen, V. Klasovita, S. Grimmel, M. Eckhoff, K. Csizi, F. Bosia, M. Bensberg, M. ReiherJ. Chem. Phys. 2024, 160, 222501. DOI: 10.1063/5.0206974. Dataset: 10.5281/zenodo.11048377 (Zenodo).

  74. SOMOphilic alkyne vs radical-polar crossover approaches: The full story of the azido-alkynylation of alkenes

    J. Borrel, J. WaserBeilstein J. Org. Chem. 2024, 20, 701. DOI: 10.3762/bjoc.20.64.

  75. Self‐standing metal foam catalysts for cathodic electro‐organic synthesis

    P. Moreno-García, M.d.J. Gálvez‐Vázquez, T. Prenzel, J. Winter, L. Gálvez‐Vázquez, P. Broekmann, S.R. WaldvogelAdv. Mater. 2024, 36, 2307461. DOI: 10.1002/adma.202307461.

  76. Solid-state 183W NMR spectroscopy as a high-resolution probe of polyoxotungstate structures and dynamics

    Z.J. Berkson, M. Bernhardt, C. CopéretJ. Phys. Chem. Lett. 2024, 15, 1950. DOI: 10.1021/acs.jpclett.4c00033.
  77. 2

    Solution-based Cu+ transient species mediate the reconstruction of copper electrocatalysts for CO2 reduction

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  78. Standardizing chemical compounds with language models

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  79. Structural comparison of (hyper‐)thermophilic nitrogenase reductases from three marine Methanococcales

    N. Maslać, C. Cadoux, P. Bolte, F. Murken, W. Gu, R.D. Milton, T. WagnerThe FEBS journal 2024, 291, 3454. DOI: 10.1111/febs.17148.
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    Structure and role of a Ga-promoter in Ni-based catalysts for the selective hydrogenation of CO2 to methanol

    N.K. Zimmerli, L. Rochlitz, S. Checchia, C.R. Müller, C. Copéret, P.M. AbdalaJACS Au 2024, 4, 237. DOI: 10.1021/jacsau.3c00677. Dataset: 10.5281/zenodo.12698197 (Zenodo).

  81. Tandem catalysis enables chlorine-containing waste as chlorination reagents

    M. Liu, X. Wu, P.J. DysonNat. Chem. 2024, 16, 700. DOI: 10.1038/s41557-024-01462-8. Dataset: 10.5281/zenodo.8271972 (Zenodo).

  82. Technology readiness and emerging prospects of coupled catalytic reactions for sustainable chemical value chains

    P. Preikschas, J. Pérez-RamírezChemSusChem 2024, online, e202400865. DOI: 10.1002/cssc.202400865.
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    The environmental sustainability of digital content consumption

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    The future of chemical sciences is sustainable

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  85. 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

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    The need to integrate mass- and energy-based metrics with life cycle impacts for sustainable chemicals manufacture

    E. Lucas, A.J. Martín, S. Mitchell, A. Nabera, L.F. Santos, J. Pérez-Ramírez, G. Guillén‐GosálbezGreen Chem. 2024, 26, 9300. DOI: 10.1039/d4gc00394b.

  87. The role of chemical and solvent-based recycling within a sustainable circular economy for plastics

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  88. Tracking coordination environment and reaction intermediates in homogeneous and heterogeneous epoxidation catalysts via Ti L2,3-edge near-edge X-ray absorption fine structures

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  89. Transcending scales in catalysis for sustainable development

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  90. Uncovering atomic-scale dynamics in solid catalysts via X-ray-based methods

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  91. Water structure in the first layers on TiO2: A key factor for boosting solar-driven water-splitting performances

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  92. X-ray spectroscopy at the SuperXAS and Debye beamlines: From in situ to operando

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  94. A general and robust Ni-based nanocatalyst for selective hydrogenation reactions at low temperature and pressure

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    Absolute environmental sustainability assessment of renewable dimethyl ether fuelled heavy-duty trucks

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  96. Absolute sustainability assessment of flue gas valorization to ammonia and synthetic natural gas

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  98. Acyl-ethynylbenziodoxolone (acyl-EBX): Access to ketene dithioarylacetals

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  99. Advances in heterogeneous single-cluster catalysis

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  100. Advances in noncanonical amino acid incorporation for enzyme engineering applications

    S. Giger, R.M. BullerChimia 2023, 77, 395. DOI: 10.2533/chimia.2023.395.
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    Aiming for more sustainable cross-coupling chemistry by employing single-atom catalysis on scale

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  102. Aligned diffusion Schrödinger bridges

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  103. Altering oxygen binding by redox-inactive metal substitution to control catalytic activity: oxygen reduction on manganese oxide nanoparticles as a model system

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  104. An artificial [Fe4S4]-containing metalloenzyme for the reduction of CO2 to hydrocarbons

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  109. Azido-alkynylation of alkenes through radical-polar crossover

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  110. Bayesian optimization for chemical reactions

    J. Guo, B. Ranković, P. SchwallerChimia 2023, 77, 31. DOI: 10.2533/chimia.2023.31.

  111. Biomimetic tail-to-head terpene cyclizations using the resorcin[4]arene capsule catalyst

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  112. Boosting nitrate to ammonia electroconversion through hydrogen gas evolution over Cu-foam@mesh catalysts

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  113. Challenges and opportunities in engineering the electronic structure of single-atom catalysts

    V. Giulimondi, S. Mitchell, J. Pérez-RamírezACS Catal. 2023, 13, 2981. DOI: 10.1021/acscatal.2c05992.
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    Chlorine-promoted copper catalysts for CO2 electroreduction into highly reduced products

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  115. Colloidal CsPbX3 nanocrystals with thin metal oxide gel coatings

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    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

    H. Zhou, S.R. Docherty, N. Phongprueksathat, C. Zixuan, A.V. Bukhtiyarov, I.P. Prosvirin, O.V. Safonova, A. Urakawa, C. Copéret, C.R. Müller, A. FedorovJACS Au 2023, 3, 2536. DOI: 10.1021/jacsau.3c00319. Dataset: 10.5281/zenodo.8420551 (Zenodo).

  118. Controlling the selectivity of the hydrogenolysis of polyamides catalysed by ceria-supported metal nanoparticles

    X. Wu, W. Lee, R.C. Turnell-Ritson, P.C.L. Delannoi, K. Lin, P.J. DysonNat. Commun. 2023, 14, 6524. DOI: 10.1038/s41467-023-42246-x. Dataset: 10.5281/zenodo.8356468 (Zenodo).

  119. Copper (I)-BOX catalyzed asymmetric 3-component reaction for the synthesis of trifluoromethylated propargylic ethers and anilines

    N.P. Ramirez, J. WaserAngew. Chem. 2023, 62, e202305776. DOI: 10.1002/anie.202305776. Dataset: 10.5281/zenodo.7991566 (Zenodo).

  120. Copper-catalyzed benzylic functionalization of lignin-derived monomers

    L. Lavrencic, U. Dhawa, A. Blumenstein, X. HuChemSusChem 2023, 16, e202300703. DOI: 10.1002/cssc.202300703. Dataset: 10.5281/zenodo.8019944 (Zenodo).

  121. Current strategies for industrial plastic production from non-edible biomass

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  122. 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

    A. Bütikofer, P. ChenActa Crystallogr. 2023, 79, 626. DOI: 10.1107/s205698902300498x. Dataset: 10.5281/zenodo.8095929 (Zenodo).

  123. Data-driven elucidation of flavor chemistry

    X. Kou, P. Shi, C. Gao, P. Ma, H. Xing, Q. Ke, D. ZhangJ. Agric. Food Chem. 2023, 71, 6789. DOI: 10.1021/acs.jafc.3c00909. Dataset: 10.5281/zenodo.8027986 (Zenodo).

  124. Data‐driven discovery of organic electronic materials enabled by hybrid top‐down/bottom‐up design

    J.T. Blaskovits, R. Laplaza, S. Vela, C. CorminboeufAdv. Mater. 2023, 36, 2305602. DOI: 10.1002/adma.202305602. Dataset: 10.24435/materialscloud:aa-2w (Materials Cloud).

  125. Deciphering the structural dynamics in molten salt-promoted MgO-based CO2 sorbents and their role in the CO2 uptake

    M. Rekhtina, M. Krödel, Y. Wu, A. Kierzkowska, F. Donat, P.M. Abdala, C.R. MüllerSci. Adv. 2023, 9, eadg5690. DOI: 10.1126/sciadv.adg5690. Dataset: 10.5281/zenodo.7835859 (Zenodo).
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    Design of flame-made ZnZrOX catalysts for sustainable methanol synthesis from CO2

    T. Pinheiro Araújo, J. Morales‐Vidal, T. Zou, M. Agrachev, S. Verstraeten, P.O. Willi, R.N. Grass, G. Jeschke, S. Mitchell, N. López, J. Pérez-RamírezAdv. Energy Mater. 2023, 13, 2204122. DOI: 10.1002/aenm.202204122. Datasets: 10.5281/zenodo.7359881 (Zenodo), 10.19061/iochem-bd-1-259 (ioChem-BD).

  127. Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions

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  128. Direct conversion of lignin to functionalized diaryl ethers via oxidative cross-coupling

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  129. Direct electroreduction of carbonate to formate

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  130. Dual nickel/photoredox-catalyzed asymmetric carbosulfonylation of alkenes

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    Economic and environmental competitiveness of ethane-based technologies for vinyl chloride synthesis

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  132. Economic and environmental performance of an integrated CO2 refinery

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  133. Effective perspiration is essential to uphold the stability of zero-gap MEA-based cathodes used in CO2 electrolysers

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    Eliminating flooding-related issues in electrochemical CO₂-to-CO converters: two lines of defense

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    Enabling direct photoelectrochemical H₂ production using alternative oxidation reactions on WO₃

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    R. Lavernhe, P. Domke, Q. Wang, J. ZhuJ. Am. Chem. Soc. 2023, 145, 24408. DOI: 10.1021/jacs.3c09683.
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    Energy crisis in Europe enhances the sustainability of green chemicals

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  138. Enhancing C≥2 product selectivity in electrochemical CO2 reduction by controlling the microstructure of gas diffusion electrodes

    F. Bernasconi, A. Senocrate, P. Kraus, C. BattagliaEES Catal. 2023, 1, 1009. DOI: 10.1039/d3ey00140g. Dataset: 10.5281/zenodo.8211440 (Zenodo).

  139. Enhancing diversity in language based models for single-step retrosynthesis

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    Environmental and economic potential of decentralised electrocatalytic ammonia synthesis powered by solar energy

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    Environmental sustainability assessment of hydrogen from waste polymers

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  142. Environmental sustainability assessment of large-scale hydrogen production using prospective life cycle analysis

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    Evidence of bifunctionality of carbons and metal atoms in catalyzed acetylene hydrochlorination

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    Facile functionalization of carbon electrodes for efficient electroenzymatic hydrogen production

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  145. Fast customization of chemical language models to out-of-distribution data sets

    A. Toniato, A.C. Vaucher, M.M. Lehmann, T. Luksch, P. Schwaller, M. Stenta, T. LainoChem. Mater. 2023, 35, 8806. DOI: 10.1021/acs.chemmater.3c01406.

  146. Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

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  147. From nature to industry: Harnessing enzymes for biocatalysis

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  148. Genetic algorithms for the discovery of homogeneous catalysts

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  149. Global site-specific health impacts of fossil energy, steel mills, oil refineries and cement plants

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    Group 10 metal allyl amidinates: A family of readily accessible and stable molecular precursors to generate supported nanoparticles

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  300. Taming the radical cation intermediate enabled one-step access to structurally diverse lignans

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    The (not so) simple prediction of enantioselectivity – a pipeline for high-fidelity computations

    R. Laplaza, J. Sobez, M.D. Wodrich, M. Reiher, C. CorminboeufChem. Sci. 2022, 13, 6858. DOI: 10.1039/D2SC01714H. Dataset: 10.5281/zenodo.8026917 (Zenodo).

  302. The next frontier of environmental unknowns: substances of unknown or variable composition, complex reaction products, or biological materials (UVCBs)

    A. Lai, A.M. Clark, B.I. Escher, M. Fernandez Morron, L.R. McEwen, Z. Tian, Z. Wang, E.L. SchymanskiEnviron. Sci. Technol. 2022, 56, 7448. DOI: 10.1021/acs.est.2c00321.

  303. The structural evolution of Mo2C and Mo2C/SiO2 under dry reforming of methane conditions: morphology and support effects

    A. Kurlov, D.C. Stoian, A. Baghizadeh, E. Kountoupi, E.B. Deeva, M.G. Willinger, P.M. Abdala, A. Fedorov, C.R. MüllerCatal. Sci. Technol. 2022, 12, 5620. DOI: 10.1039/D2CY00729K. Dataset: 10.5281/zenodo.8052890 (Zenodo).

  304. Visualisation and quantification of flooding phenomena in gas diffusion electrodes used for electrochemical reduction: a combined EDX/ICP-MS approach

    Y. Kong, H. Hu, M. Liu, Y.A. Hou, V. Kolivoška, S. Vesztergom, P. BroekmannJ. Catal. 2022, 408, 1. DOI: 10.1016/j.jcat.2022.02.014. Dataset: 10.5281/zenodo.6037503 (Zenodo).

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  305. Asymmetric cation-olefin monocyclization by engineered squalene-hopene cyclases

    M. Eichenberger, S. Hüppi, D. Patsch, N. Aeberli, R. Berweger, S. Dossenbach, E. Eichhorn, F. Flachsmann, L. Hortencio, F. Voirol, S. Vollenweider, U.T. Bornscheuer, R.M. BullerAngew. Chem. 2021, 60, 26080. DOI: 10.1002/anie.202108037.

  306. Atomically precise control in the design of low-nuclearity supported metal catalysts

    S. Mitchell, J. Pérez-RamírezNat. Rev. Mater. 2021, 6, 969. DOI: 10.1038/s41578-021-00360-6.

  307. CO2 capture at medium to high temperature using solid oxide-based sorbents: fundamental aspects, mechanistic insights, and recent advances

    M.T. Dunstan, F. Donat, A.H. Bork, C.P. Grey, C.R. MüllerChem. Rev. 2021, 121, 12681. DOI: 10.1021/acs.chemrev.1c00100.

  308. Carbon-supported bimetallic ruthenium-iridium catalysts for selective and stable hydrodebromination of dibromomethane

    A.J. Saadun, S. Mitchell, H. Bonchev, J. Pérez-RamírezChemCatChem 2021, 14, e202101494. DOI: 10.1002/cctc.202101494.

  309. Chelation-assisted C-C bond activation of biphenylene by gold(I) halides

    H. Beucher, J. Schörgenhumer, E. Merino, C. NevadoChem. Sci. 2021, 12, 15084. DOI: 10.1039/D1SC03814A.

  310. Cobalt(III)-catalyzed diastereo- and enantioselective three-component C–H functionalization

    A.G. Herraiz, N. CramerACS Catal. 2021, 11, 11938. DOI: 10.1021/acscatal.1c03153. Dataset: 10.1021/acscatal.1c03153 (Zenodo).

  311. Cobalt(III)-catalyzed enantioselective intermolecular carboamination by C-H functionalization

    K. Ozols, S. Onodera, Ł. Woźniak, N. CramerAngew. Chem. 2021, 60, 655. DOI: 10.1002/anie.202011140. Dataset: 10.1002/anie.202011140 (Zenodo).

  312. Continuous hydrogenolysis of acetal-stabilized lignin in flow

    W. Lan, Y.P. Du, S. Sun, J. Behaghel de Bueren, F. Héroguel, J.S. LuterbacherGreen Chem. 2021, 23, 320. DOI: 10.1039/D0GC02928A.

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    J.R. Pankhurst, P. Iyengar, V. Okatenko, R. BuonsantiInorg. Chem. 2021, 60, 6939. DOI: 10.1021/acs.inorgchem.1c00287.

  314. Cu(I)-catalyzed gem-aminoalkynylation of diazo compounds: synthesis of fluorinated propargylic amines

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    S.R. Docherty, C. CopéretJ. Am. Chem. Soc. 2021, 143, 6767. DOI: 10.1021/jacs.1c02555.

  316. Diaryl ether formation merging photoredox and nickel catalysis

    L. Liu, C. NevadoOrganometallics 2021, 40, 2188. DOI: 10.1021/acs.organomet.1c00018.

  317. Diformylxylose as a new polar aprotic solvent produced from renewable biomass

    A.O. Komarova, G.R. Dick, J.S. LuterbacherGreen Chem. 2021, 23, 4790. DOI: 10.1039/D1GC00641J. Dataset: 10.5281/zenodo.8119767 (Zenodo).

  318. Direct photoexcitation of ethynylbenziodoxolones: an alternative to photocatalysis for alkynylation reactions

    S.G.E. Amos, D. Cavalli, F. Le Vaillant, J. WaserAngew. Chem. 2021, 60, 23827. DOI: 10.1002/anie.202110257. Dataset: 10.5281/zenodo.5205584 (Zenodo).

  319. Diversified sampling for batched Bayesian optimization with determinantal point processes

    E. Nava, M. Mutný, A. KrauseFluid Phase Equilib. 2021, 151, 7031. DOI: 10.48550/arXiv.2110.11665.

  320. Dual valorization of lignin as a versatile and renewable matrix for enzyme immobilization and (flow) bioprocess engineering

    A.I. Benítez‐Mateos, S. Bertella, J. Behaghel de Bueren, J.S. Luterbacher, F. ParadisiChemSusChem 2021, 14, 3198. DOI: 10.1002/cssc.202100926.

  321. Efficient pure exploration for combinatorial bandits with semi-bandit feedback

    M. Jourdan, M. Mutný, J. Kirschner, A. KrauseFluid Phase Equilib. 2021. DOI: 10.48550/arXiv.2101.08534.

  322. Elucidating the facet-dependent selectivity for CO2 electroreduction to ethanol of Cu–Ag tandem catalysts

    P. Iyengar, M.J. Kolb, J.R. Pankhurst, F. Calle-Vallejo, R. BuonsantiACS Catal. 2021, 11, 4456. DOI: 10.1021/acscatal.1c00420.
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    Elucidating the structure-dependent selectivity of CuZn towards methane and ethanol in CO2 electroreduction using tailored Cu/ZnO precatalysts

    S.B. Varandili, D.C. Stoian, J. Vavra, K. Rossi, J.R. Pankhurst, Y.T. Guntern, N. López, R. BuonsantiChem. Sci. 2021, 12, 14484. DOI: 10.1039/D1SC04271H. Datasets: 10.24435/materialscloud:3r-gn (Materials Cloud), 10.24435/materialscloud:3r-gn (Materials Cloud).

  324. Ethane-based catalytic process for vinyl chloride manufacture

    G. Zichittella, J. Pérez-RamírezAngew. Chem. 2021, 133, 24291. DOI: 10.1002/ange.202105851.

  325. Expansive quantum mechanical exploration of chemical reaction paths

    A. Baiardi, S. Grimmel, M. Steiner, P.L. Türtscher, J.P. Unsleber, T. Weymuth, M. ReiherAcc. Chem. Res. 2021, 55, 35. DOI: 10.1021/acs.accounts.1c00472.

  326. Experimental data supported techno-economic assessment of the oxidative dehydrogenation of ethane through chemical looping with oxygen uncoupling

    G. Luongo, F. Donat, M. Krödel, C. Cormos, C.R. MüllerRenewable Sustainable Energy Rev. 2021, 149, 111403. DOI: 10.1016/j.rser.2021.111403. Dataset: 10.1016/j.rser.2021.111403 (Zenodo).

  327. Exploiting the lability of metal halide perovskites for doping semiconductor nanocomposites

    M. Calcabrini, A. Genç, Y. Liu, T. Kleinhanns, S. Lee, D.N. Dirin, Q.A. Akkerman, M.V. Kovalenko, J. Arbiol, M. IbáñezACS Energy Lett. 2021, 6, 581. DOI: 10.1021/acsenergylett.0c02448.

  328. Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

    P. Schwaller, B. Hoover, J. Reymond, H. Strobelt, T. LainoSci. Adv. 2021, 7, eabe4166. DOI: 10.1126/sciadv.abe4166.

  329. First steps toward sustainable circular uses of chemicals: advancing the assessment and management paradigm

    Z. Wang, S. HellwegACS Sustainable Chem. Eng. 2021, 9, 6939. DOI: 10.1021/acssuschemeng.1c00243.

  330. Guidelines for performing lignin-first biorefining

    M.M. Abu-Omar, K. Barta, G.T. Beckham, J.S. Luterbacher, J. Ralph, R. Rinaldi, Y. Román-Leshkov, J.S.M. Samec, B.F. Sels, F. WangEnergy Environ. Sci. 2021, 14, 262. DOI: 10.1039/D0EE02870C.

  331. Hybrid 0D antimony halides as air‐stable luminophores for high‐spatial‐resolution remote thermography

    V. Morad, S. Yakunin, B. Benin, Y. Shynkarenko, M. J. Grotevent, I. Shorubalko, S.C. Boehme, M.V. KovalenkoAdv. Mater. 2021, 33, 2007355. DOI: 10.1002/adma.202007355.

  332. Hydrogen dissociation sites on indium-based ZrO2-supported catalysts for hydrogenation of CO2 to methanol

    A. Tsoukalou, A.I. Serykh, E. Willinger, A. Kierzkowska, P.M. Abdala, A. Fedorov, C.R. MüllerCatal. Today 2021, 387, 38. DOI: 10.1016/j.cattod.2021.04.010. Dataset: 10.5281/zenodo.8152643 (Zenodo).

  333. Inferring experimental procedures from text-based representations of chemical reactions

    A.C. Vaucher, P. Schwaller, J. Geluykens, V.H. Nair, A. Iuliano, T. LainoNat. Commun. 2021, 12, 2573. DOI: 10.1038/s41467-021-22951-1.

  334. Methoxycyclization of 1,5-enynes by coinage metal catalysts: is gold always superior?

    M.D. Wodrich, C. CorminboeufHelv. Chim. Acta 2021, 104, e2100134. DOI: 10.1002/hlca.202100134. Dataset: 10.5281/zenodo.8028644 (Zenodo).

  335. Modulating chemoselectivity in a Fe(II)/α-ketoglutarate-dependent dioxygenase for the oxidative modification of a nonproteinogenic amino acid

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  336. Monodisperse long-chain sulfobetaine-capped CsPbBr3 nanocrystals and their superfluorescent assemblies

    F. Krieg, P.C. Sercel, M. Burian, H. Andrusiv, M.I. Bodnarchuk, T. Stöferle, R.F. Mahrt, D. Naumenko, H. Amenitsch, G. Rainò, M.V. KovalenkoACS Cent. Sci. 2021, 7, 135. DOI: 10.1021/acscentsci.0c01153.

  337. Operando laser scattering: probing the evolution of cocal pH changes on complex electrode architectures

    V. Grozovski, P. Moreno-García, E. Karst, M.d.J. Gálvez‐Vázquez, A. Fluegel, S. Kitayaporn, S. Vesztergom, P. BroekmannJ. Electrochem. Soc. 2021, 168, 072504. DOI: 10.1149/1945-7111/ac1212. Dataset: 10.5281/zenodo.8147183 (Zenodo).

  338. Perovskite quantum dots for super-resolution optical microscopy: where strong photoluminescence blinking matters

    L.G. Feld, Y. Shynkarenko, F. Krieg, G. Rainò, M.V. KovalenkoAdv. Opt. Mater. 2021, 9, 2100620. DOI: 10.1002/adom.202100620. Dataset: 10.5281/zenodo.4772469 (Zenodo).

  339. Photocatalytic decarboxylative coupling of aliphatic N-hydroxyphthalimide esters with polyfluoroaryl nucleophiles

    X. Yi, R. Mao, L. Lavrencic, X. HuAngew. Chem. 2021, 60, 23557. DOI: 10.1002/anie.202108465.
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    Planetary boundaries analysis of low-carbon ammonia production routes

    S.C. D'Angelo, S. Cobo, V. Tulus, A. Nabera, A.J. Martín, J. Pérez-Ramírez, G. Guillén‐GosálbezACS Sustainable Chem. Eng. 2021, 9, 9740. DOI: 10.1021/acssuschemeng.1c01915. Dataset: 10.5281/zenodo.8074042 (Zenodo).
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    Planetary metrics for the absolute environmental sustainability assessment of chemicals

    V. Tulus, J. Pérez-Ramírez, G. Guillén‐GosálbezGreen Chem. 2021, 23, 9881. DOI: 10.1039/D1GC02623B.
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    Precursor nuclearity and ligand effects in atomically-dispersed heterogeneous iron catalysts for alkyne semi-hydrogenation

    D. Faust Akl, A. Ruiz-Ferrando, E. Fako, R. Hauert, O.V. Safonova, S. Mitchell, N. López, J. Pérez-RamírezChemCatChem 2021, 13, 3247. DOI: 10.1002/cctc.202100235. Datasets: 10.19061/iochem-bd-1-197 (ioChem-BD), 10.5281/zenodo.8029087 (Zenodo).

  343. Prediction of chemical reaction yields using deep learning

    P. Schwaller, A.C. Vaucher, T. Laino, J. ReymondMach. Learn.: Sci. Technol. 2021, 2, 015016. DOI: 10.1088/2632-2153/abc81d. Dataset: rxn_yields (GitHub).

  344. Preparation of recyclable and versatile porous poly(aryl thioether)s by reversible Pd-catalyzed C–S/C–S metathesis

    M.A. Rivero-Crespo, G. Toupalas, B. MorandiJ. Am. Chem. Soc. 2021, 143, 21331. DOI: 10.1021/jacs.1c09884. Dataset: 10.1021/jacs.1c09884 (Zenodo).

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    D. Vázquez Vázquez, G. Guillén‐GosálbezChem. Eng. Sci. 2021, 246, 116891. DOI: 10.1016/j.ces.2021.116891. Dataset: 10.5281/zenodo.8037077 (Zenodo).
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    Process modelling and life cycle assessment coupled with experimental work to shape the future sustainable production of chemicals and fuels

    I. Ioannou, S.C. D'Angelo, Á. Galán-Martín, C. Pozo, J. Pérez-Ramírez, G. Guillén‐GosálbezReact. Chem. Eng. 2021, 6, 1179. DOI: 10.1039/D0RE00451K.

  347. Proximal optimal transport modeling of population dynamics

    C. Bunne, L. Meng-Papaxanthos, A. Krause, M. CuturiFluid Phase Equilib. 2021, 151, 6511. DOI: 10.48550/arXiv.2106.06345.

  348. Quantifying photoinduced polaronic distortions in inorganic lead halide perovskite nanocrystals

    O. Cannelli, N. Colonna, M. Puppin, T.C. Rossi, D. Kinschel, L.M.D. Leroy, J. Löffler, J.M. Budarz, A.M. March, G. Doumy, A. Al Haddad, M. Tu, Y. Kumagai, D. Walko, G. Smolentsev, F. Krieg, S.C. Boehme, M.V. Kovalenko, M. Chergui, G.F. ManciniJ. Am. Chem. Soc. 2021, 143, 9048. DOI: 10.1021/jacs.1c02403. Dataset: 10.5281/zenodo.4564629 (Zenodo).

  349. Rao-Blackwellizing the straight-through Gumbel-Softmax gradient estimator

    M.B. Paulus, CJ. Maddison, A. KrauseFluid Phase Equilib. 2021. DOI: 10.48550/arXiv.2010.04838.

  350. Re-programming and optimization of a L-proline cis-4-hydroxylase for the cis-3-halogenation of its native substrate

    A. Papadopoulou, J. Meierhofer, F. Meyer, T. Hayashi, S.L. Schneider, E. Sager, R.M. BullerChemCatChem 2021, 13, 3914. DOI: 10.1002/cctc.202100591.

  351. Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

    S. Gallarati, R. Fabregat I De Aguilar-Amat, R. Laplaza, S. Bhattacharjee, M.D. Wodrich, C. CorminboeufChem. Sci. 2021, 12, 6879. DOI: 10.1039/D1SC00482D. Dataset: 10.5281/zenodo.5054507 (Zenodo).

  352. Reduction in minimum fluidization velocity and minimum bubbling velocity in gas-solid fluidized beds due to vibration

    C. McLaren, J. Metzger, C. Boyce, C.R. MüllerPowder Technol. 2021, 382, 566. DOI: 10.1016/j.powtec.2021.01.023.

  353. Sensing Cox processes via posterior sampling and positive bases

    M. Mutný, A. KrauseFluid Phase Equilib. 2021, 151, 6968. DOI: 10.48550/arXiv.2110.11181.

  354. Single-atom-substituted Mo2CTx:Fe-layered carbide for selective oxygen reduction to hydrogen peroxide: tracking the evolution of the MXene phase

    D.A. Kuznetsov, C. Zixuan, P.M. Abdala, O.V. Safonova, A. Fedorov, C.R. MüllerJ. Am. Chem. Soc. 2021, 143, 5771. DOI: 10.1021/jacs.1c00504.

  355. Status and prospects of the decentralised valorisation of natural gas into energy and energy carriers

    G. Zichittella, J. Pérez-RamírezChem. Soc. Rev. 2021, 50, 2984. DOI: 10.1039/D0CS01506G.
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    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

    S.M. Kim, A. Armutlulu, W. Liao, D. Hosseini, D.C. Stoian, C. Zixuan, P.M. Abdala, C. Copéret, C.R. MüllerCatal. Sci. Technol. 2021, 11, 7563. DOI: 10.1039/D1CY01149A. Dataset: 10.1039/D1CY01149A (Zenodo).
  357. 2

    Structure sensitivity of nitrogen-doped carbon-supported metal catalysts in dihalomethane hydrodehalogenation

    A.J. Saadun, A. Ruiz-Ferrando, S. Büchele, D. Faust Akl, N. López, J. Pérez-RamírezJ. Catal. 2021, 404, 291. DOI: 10.1016/j.jcat.2021.10.008. Dataset: 10.19061/iochem-bd-1-210 (ioChem-BD).

  358. Suppression of the hydrogen evolution reaction is the key: selective electrosynthesis of formate from CO2 over porous In55Cu45 catalysts

    M. Rahaman, K. Kiran, I. Montiel, A. Dutta, P. BroekmannACS Appl. Mater. Interfaces 2021, 13, 35677. DOI: 10.1021/acsami.1c07829.
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    Sustainability footprints of a renewable carbon transition for the petrochemical sector within planetary boundaries

    Á. Galán-Martín, V. Tulus, I. Díaz, C. Pozo, J. Pérez-Ramírez, G. Guillén‐GosálbezOne Earth 2021, 4, 565. DOI: 10.1016/j.oneear.2021.04.001. Dataset: 10.5281/zenodo.4652040 (Zenodo).

  360. The capping agent is the key: structural alterations of Ag NPs during CO2 electrolysis probed in a zero-gap gas-flow configuration

    M. Liu, Y. Kong, H. Hu, N. Kovács, C. Sun, I. Montiel, M.d.J. Gálvez‐Vázquez, Y.A. Hou, M. Mirolo, I. Martens, J. Drnec, S. Vesztergom, P. BroekmannJ. Catal. 2021, 404, 371. DOI: 10.1016/j.jcat.2021.10.016. Dataset: 10.5281/zenodo.6401829 (Zenodo).

  361. The role of hydrogen in heavy transport to operate within planetary boundaries

    A. Valente, V. Tulus, Á. Galán-Martín, M.A.J. Huijbregts, G. Guillén‐GosálbezSustainable Energy Fuels 2021, 5, 4637. DOI: 10.1039/D1SE00790D. Dataset: 10.5281/zenodo.8082748 (Zenodo).

  362. Tosyloxybenziodoxolone: a platform for performing the umpolung of alkynes in one-pot transformations

    J. Borrel, J. WaserOrg. Lett. 2021, 24, 142. DOI: 10.1021/acs.orglett.1c03771. Dataset: 10.5281/zenodo.5767223 (Zenodo).

  363. Unwrap them first: operando potential-induced activation is required when using PVP-capped Ag nanocubes as catalysts of CO₂ electroreduction

    M.d.J. Gálvez‐Vázquez, H. Xu, P. Moreno-García, Y.A. Hou, H. Hu, B. Wiley, S. Vesztergom, P. BroekmannChimia 2021, 75, 163. DOI: 10.2533/chimia.2021.163. Dataset: 10.5281/zenodo.8116584 (Zenodo).

    364. 2020

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    Activation of copper species on carbon nitride for enhanced activity in the arylation of amines

    E. Vorobyeva, V. Bösken, S. Mitchell, A. Sabadell-Rendón, R. Hauert, S. Xi, A. Borgna, D. Klose, S.M. Collins, P.A. Midgley, D.M. Kepaptsoglou, Q.M. Ramasse, A. Ruiz-Ferrando, E. Fako, M.A. Ortuño, N. López, E.M. Carreira, J. Pérez-RamírezACS Catal. 2020, 10, 11069. DOI: 10.1021/acscatal.0c03164. Dataset: 10.19061/iochem-bd-1-151 (ioChem-BD).

  365. CO2-free conversion of CH4 to syngas using chemical looping

    F. Donat, C.R. MüllerAppl. Catal. 2020, 278, 119328. DOI: 10.1016/j.apcatb.2020.119328. Dataset: 10.1016/j.apcatb.2020.119328 (Zenodo).

  366. Combined partial oxidation of methane to synthesis gas and production of hydrogen or carbon monoxide in a fluidized bed using lattice oxygen

    F. Donat, Y. Xu, C.R. MüllerEnergy Technol. 2020, 8, 1900655. DOI: 10.1002/ente.201900655. Dataset: 10.1002/ente.201900655 (Zenodo).

  367. Completion of partial reaction equations

    A.C. Vaucher, P. Schwaller, T. LainoChemRxiv 2020. DOI: 10.26434/chemrxiv.13273310.v1. Dataset: rxn4chemistry/OpenNMT-py/tree/carbohydrate_transformer (GitHub).

  368. Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

    P. Schwaller, A.C. Vaucher, T. Laino, J. ReymondChemRxiv 2020. DOI: 10.26434/chemrxiv.13286741.v1.

  369. Data-powered augmented volcano plots for homogeneous catalysis

    M.D. Wodrich, A. Fabrizio, B. Meyer, C. CorminboeufChem. Sci. 2020, 11, 12070. DOI: 10.1039/D0SC04289G. Dataset: 10.5281/zenodo.5061786 (Zenodo).

  370. Enantioselective carboetherification/hydrogenation for the synthesis of amino alcohols via a catalytically formed chiral auxiliary

    L. Buzzetti, M. Puriņš, P.D.G. Greenwood, J. WaserJ. Am. Chem. Soc. 2020, 142, 17334. DOI: 10.1021/jacs.0c09177. Dataset: 10.5281/zenodo.4046256 (Zenodo).
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    Hybridization of fossil and CO2-based routes for ethylene production using renewable energy

    I. Ioannou, S.C. D'Angelo, A.J. Martín, J. Pérez-Ramírez, G. Guillén‐GosálbezChemSusChem 2020, 13, 6370. DOI: 10.1002/cssc.202001312. Dataset: 10.5281/zenodo.8082205 (Zenodo).

  372. Photocatalytic Umpolung of N- and O-substituted alkenes for the synthesis of 1,2-amino alcohols and diols

    S.G.E. Amos, S. Nicolai, J. WaserChem. Sci. 2020, 11, 11274. DOI: 10.1039/D0SC03655B. Dataset: 10.5281/zenodo.4043189 (Zenodo).

  373. Radical-cation cascade to aryltetralin cyclic ether lignans under visible-light photoredox catalysis

    J.C. Xiang, Q. Wang, J. ZhuAngew. Chem. 2020, 59, 21195. DOI: 10.1002/anie.202007548.

  374. Single-atom catalysts across the periodic table

    S.K. Kaiser, Z. Chen, D. Faust Akl, S. Mitchell, J. Pérez-RamírezChem. Rev. 2020, 120, 11703. DOI: 10.1021/acs.chemrev.0c00576.

  375. Solid-state NMR and NQR spectroscopy of lead-halide perovskite materials

    L. Piveteau, V. Morad, M.V. KovalenkoJ. Am. Chem. Soc. 2020, 142, 19413. DOI: 10.1021/jacs.0c07338.

  376. Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates

    G. Pesciullesi, P. Schwaller, T. Laino, J. ReymondNat. Commun. 2020, 11, 4874. DOI: 10.1038/s41467-020-18671-7.