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    2023

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

    S. Giger, R.M. BullerChimia 2023, 77, 395. DOI: 10.2533/chimia.2023.395.
  2. 3

    Aiming for more sustainable cross-coupling chemistry by employing single-atom catalysis on scale

    D. Poier, S. Mitchell, V. Tulus, G. Guillén‐Gosálbez, J. Pérez–Ramírez, R. MartiChimia 2023, 77, 127. DOI: 10.2533/chimia.2023.127.

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

    Y. Wu, H. Mehta, E. Willinger, J.A. Yuwono, P.V. Kumar, P.M. Abdala, A. Wach, A. Kierzkowska, F. Donat, D.A. Kuznetsov, C.R. MüllerAngew. Chem. 2023, 62, e202217186. DOI: 10.1002/anie.202217186. Dataset: 10.1002/anie.202217186 (Zenodo).

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

    V. Waser, M. Mukherjee, R. Tachibana, N.V. Igareta, T.R. WardJ. Am. Chem. Soc. 2023, 145, 14823. DOI: 10.1021/jacs.3c03546. Dataset: 10.5281/zenodo.8134490 (Zenodo).

  5. Artificial metalloenzyme-catalyzed enantioselective amidation via nitrene insertion in unactivated C(sp3)–H bonds

    K. Yu, Z. Zou, N.V. Igareta, R. Tachibana, J. Bechter, V. Köhler, D. Chen, T.R. WardJ. Am. Chem. Soc. 2023, 145, 16621. DOI: 10.1021/jacs.3c03969. Dataset: 10.5281/zenodo.8272174 (Zenodo).

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

    J. Borrel, J. WaserChem. Sci. 2023, 14, 9452. DOI: 10.1039/d3sc03309k. Dataset: 10.5281/zenodo.8239023 (Zenodo).

  7. Bayesian optimization for chemical reactions

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

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

    Y. Wang, A. Dutta, A. Iarchuk, C. Sun, S. Vesztergom, P. BroekmannACS Catal 2023, 13, 8169. DOI: 10.1021/acscatal.3c00716. Dataset: 10.5281/zenodo.7446294 (Zenodo).

  9. 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.
  10. 2

    Chlorine-promoted copper catalysts for CO2 electroreduction into highly reduced products

    T. Zou, F.L.P. Veenstra, E. Ibáñez-Alé, R. García‐Muelas, G. Zichittella, A.J. Martín, N. López, J. Pérez–RamírezCell Rep. Phys. Sci. 2023, 4, 101294. DOI: 10.1016/j.xcrp.2023.101294. Datasets: 10.5281/zenodo.7199360 (Zenodo)., 10.19061/iochem-bd-1-258 (ioChem-BD).

  11. Colloidal CsPbX3 nanocrystals with thin metal oxide gel coatings

    D. Guggisberg, S. Yakunin, C. Neff, M. Aebli, D. Günther, M.V. Kovalenko, D.N. DirinChem. Mater. 2023, 35, 2827. DOI: 10.1021/acs.chemmater.2c03562. Dataset: 10.5281/zenodo.7645376 (Zenodo).

  12. Colloidal-ALD-grown metal oxide shells enable the synthesis of photoactive ligand/nanocrystal composite materials

    P.B. Green, O. Segura Lecina, PP. Albertini, A. Loiudice, R. BuonsantiJ. Am. Chem. Soc. 2023, 145, 8189. DOI: 10.1021/jacs.3c01439. Dataset: 10.5281/zenodo.7707974 (Zenodo).

  13. 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).

  14. 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).

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

    L.P. Manker, M.J. Jones, S. Bertella, J. Behaghel de Bueren, J.S. LuterbacherCurr. Opin. Green Sustainable Chem. 2023, 41, 100780. DOI: 10.1016/j.cogsc.2023.100780.

  16. 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).

  17. 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).
  18. 4

    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, RN. 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).

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

    X. Du, I. Cheng-Sánchez, C. NevadoJ. Am. Chem. Soc. 2023, 145, 12532. DOI: 10.1021/jacs.3c00744.

  20. Economic and environmental performance of an integrated CO2 refinery

    I. Ioannou, J. Javaloyes-Antón, J.A. Caballero, G. Guillén‐GosálbezACS Sustainable Chem. Eng. 2023, 11, 1949. DOI: 10.1021/acssuschemeng.2c06724. Dataset: 10.5281/zenodo.8271809 (Zenodo).
  21. 2

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

    S. Vesztergom, A. Senocrate, Y. Kong, V. Kolivoška, F. Bernasconi, R. Zboray, C. Battaglia, P. BroekmannChimia 2023, 77, 104. DOI: 10.2533/chimia.2023.104.
  22. 2

    Enabling direct photoelectrochemical H₂ production using alternative oxidation reactions on WO₃

    N. Plainpan, R. Ketkaew, S. Luber, K. SivulaChimia 2023, 77, 110. DOI: 10.2533/chimia.2023.110.
  23. 2

    Environmental sustainability assessment of hydrogen from waste polymers

    C. Salah, S. Cobo, J. Pérez–Ramírez, G. Guillén‐GosálbezACS Sustainable Chem. Eng. 2023, 11, 3238. DOI: 10.1021/acssuschemeng.2c05729. Dataset: 10.5281/zenodo.8248120 (Zenodo).

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

    T. Weidner, V. Tulus, G. Guillén‐GosálbezInt. J. Hydrogen Energy 2023, 48, 8310. DOI: 10.1016/j.ijhydene.2022.11.044. Dataset: 10.5281/zenodo.8246660 (Zenodo).
  25. 2

    Facile functionalization of carbon electrodes for efficient electroenzymatic hydrogen production

    Y. Liu, S. Webb, P. Moreno-García, A. Kulkarni, P. Maroni, P. Broekmann, R.D. MiltonJACS Au 2023, 3, 124. DOI: 10.1021/jacsau.2c00551. Dataset: 10.5281/zenodo.6641837 (Zenodo).

  26. Genetic algorithms for the discovery of homogeneous catalysts

    S. Gallarati, P. van Gerwen, A. Schoepfer, R. Laplaza, C. CorminboeufChimia 2023, 77, 39. DOI: 10.2533/chimia.2023.39.

  27. Halogenases for the synthesis of small molecules

    E. Hegarty, J. Büchler, R.M. BullerCurr. Opin. Green Sustainable Chem. 2023, 41, 100784. DOI: 10.1016/j.cogsc.2023.100784.

  28. High-throughput computational solvent screening for lignocellulosic biomass processing

    L. König-Mattern, A.O. Komarova, A. Ghosh, S. Linke, L.K. Rihko-Struckmann, J.S. Luterbacher, K. SundmacherChem. Eng. J. 2023, 452, 139476. DOI: 10.1016/j.cej.2022.139476. Dataset: 10.5281/zenodo.8119797 (Zenodo).

  29. Improving enzyme fitness with machine learning

    D. Patsch, R.M. BullerChimia 2023, 77, 116. DOI: 10.2533/chimia.2023.116.
  30. 3

    Low-valent manganese atoms stabilized on ceria for nitrous oxide synthesis

    I. Surin, Z. Tang, J. Geiger, S. Damir, H. Eliasson, M. Agrachev, F. Krumeich, S. Mitchell, V.A. Kondratenko, E.V. Kondratenko, G. Jeschke, R. Erni, N. López, J. Pérez–RamírezAdv. Mater. 2023, 35, 2211260. DOI: 10.1002/adma.202211260. Datasets: 10.5281/zenodo.7380563 (Zenodo)., 10.19061/iochem-bd-1-262 (ioChem-BD).

  31. Microalgae biofuel for a heavy-duty transport sector within planetary boundaries

    R. Cabrera-Jiménez, V. Tulus, J. Gavaldà, L. Jiménez, G. Guillén‐Gosálbez, C. PozoACS Sustainable Chem. Eng. 2023, 11, 9359. DOI: 10.1021/acssuschemeng.3c00750. Dataset: 10.5281/zenodo.7850071 (Zenodo).

  32. Nickel-catalyzed enantioselective electrochemical reductive cross-coupling of aryl aziridines with alkenyl bromides

    X. Hu, I. Cheng-Sánchez, S. Cuesta-Galisteo, C. NevadoJ. Am. Chem. Soc. 2023, 145, 6270. DOI: 10.1021/jacs.2c12869.

  33. Nitrogen fixation and hydrogen evolution by sterically encumbered Mo-nitrogenase

    C. Cadoux, D. Ratcliff, N. Maslać, W. Gu, I. Tsakoumagkos, S. Hoogendoorn, T. Wagner, R.D. MiltonJACS Au 2023, 3, 1521. DOI: 10.1021/jacsau.3c00165. Dataset: 10.5281/zenodo.6865680 (Zenodo).

  34. Operando photoelectron photoion coincidence spectroscopy to detect short-lived intermediates in catalysis

    Z. Zhang, J. Pérez–Ramírez, J.A. Van Bokhoven, A. Bodi, P. HembergerChimia 2023, 77, 132. DOI: 10.2533/chimia.2023.132.

  35. Planetary boundaries assessment of deep decarbonisation options for building heating in the European Union

    T. Weidner, G. Guillén‐GosálbezEnergy Convers. Manage. 2023, 278, 116602. DOI: 10.1016/j.enconman.2022.116602. Dataset: 10.5281/zenodo.8246442 (Zenodo).

  36. Porous organic polymers for selective palladium recovery and heterogeneous catalysis

    K.S. Song, A. CoskunChimia 2023, 77, 122. DOI: 10.2533/chimia.2023.122.
  37. 5

    Reaction-induced formation of stable mononuclear Cu(I)Cl species on carbon for low-footprint vinyl chloride production

    D. Faust Akl, G. Giannakakis, A. Ruiz–Ferrando, M. Agrachev, J.D. Medrano‐García, G. Guillén‐Gosálbez, G. Jeschke, A.H. Clark, O.V. Safonova, S. Mitchell, N. López, J. Pérez–RamírezAdv. Mater. 2023, 35, 2211464. DOI: 10.1002/adma.202211464. Dataset: 10.5281/zenodo.7380519 (Zenodo).

  38. SPT-NRTL: a physics-guided machine learning model to predict thermodynamically consistent activity coefficient

    B. Winter, C. Winter, T. Esper, J. Schilling, A. BardowFluid Phase Equilib. 2023, 568, 113731. DOI: 10.1016/j.fluid.2023.113731.
  39. 2

    Structure of Na Species in promoted CaO-based sorbents and their effect on the rate and extent of the CO2 uptake

    M. Krödel, L. Abduly, M. Nadjafi, A. Kierzkowska, A. Yakimov, A.H. Bork, F. Donat, C. Copéret, P.M. Abdala, C.R. MüllerAdv. Funct. Mater. 2023, 33, 2302916. DOI: 10.1002/adfm.202302916. Datasets: 10.5281/zenodo.805545 (Zenodo)., 10.1002/adfm.202302916 (Zenodo).

  40. Supramolecular capsule catalysis enables the exploration of terpenoid chemical space untapped by Nature

    I. Némethová, D. Schmid, K. TiefenbacherAngew. Chem. 2023, 62, e202218625. DOI: 10.1002/anie.202218625. Dataset: 10.1002/anie.202218625 (Zenodo).

  41. Synthesis of propargyl silanes from terminal alkynes via a migratory Sonogashira reaction

    M. Puriņš, L. Eichenberger, J. WaserChem. Commun. 2023, 59, 7931. DOI: 10.1039/D3CC01847D. Dataset: 10.5281/zenodo.7982434 (Zenodo).

  42. The role of ionomers in the electrolyte management of zero-gap MEA-based CO2 electrolysers: a Fumion vs. Nafion comparison

    M. Liu, H. Hu, Y. Kong, I. Montiel, V. Kolivoška, A.V. Rudnev, Y.A. Hou, R. Erni, S. Vesztergom, P. BroekmannAppl. Catal. 2023, 335, 122885. DOI: 10.1016/j.apcatb.2023.122885. Dataset: 10.5281/zenodo.7117080 (Zenodo).
  43. 3

    Toward in silico catalyst optimization

    M.D. Wodrich, R. Laplaza, N. Cramer, M. Reiher, C. CorminboeufChimia 2023, 77, 139. DOI: 10.2533/chimia.2023.139.

  44. Transparent porous conductive substrates for gas-phase photoelectrochemical hydrogen production

    M. Caretti, E. Mensi, R.A. Kessler, L. Lazouni, B. Goldman, L. Carbone, S. Nussbaum, R. Wells, H. Johnson, E. Rideau, J.h. Yum, K. SivulaAdv. Mater. 2023, 35, 2208740. DOI: 10.1002/adma.202208740. Dataset: 10.5281/zenodo.8270024 (Zenodo).

  45. Ultrahigh mass activity Pt entities consisting of Pt single atoms, clusters, and nanoparticles for improved hydrogen evolution reaction

    Z. Zeng, S. Küspert, S.E. Balaghi, H.E.M. Hussein, N. Ortlieb, M. Knäbbeler-Buß, P. Hügenell, S. Pollitt, N. Hug, J. Melke, A. FischerSmall 2023, 19, 2205885. DOI: 10.1002/smll.202205885. Dataset: 10.5281/zenodo.8271889 (Zenodo).
  46. 2

    Unraveling radical and oxygenate routes in the oxidative dehydrogenation of propane over boron nitride

    Z. Zhang, J. Tian, X. Wu, I. Surin, J. Pérez–Ramírez, P. Hemberger, A. BodiJ. Am. Chem. Soc. 2023, 145, 7910. DOI: 10.1021/jacs.2c12970. Dataset: 10.16907/a8b0a8e7-8784-4789-847f-d21e52d4334c (PSI).

  47. X-ray and NMR structural data of ethynylbenziodoxolones (EBXs) reagents and their analogues

    E. Le Du, N.P. Ramirez, S. Nicolai, R. Scopelliti, F. Fadaei‐Tirani, M.D. Wodrich, D.P. Hari, J. WaserHelv. Chim. Acta 2023, 106, e202200175. DOI: 10.1002/hlca.202200175.

  48. X‐Ray and NMR structural data of ethynylbenziodoxolones (EBXs) reagents and their analogues

    E. Le Du, N.P. Ramirez, S. Nicolai, R. Scopelliti, F. Fadaei‐Tirani, M.D. Wodrich, D.P. Hari, J. WaserHelv. Chim. Acta 2023, 106, e202200175. DOI: 10.1002/hlca.202200175.

  49. Zwitterionic halido cyclopentadienone iron complexes and their catalytic performance in hydrogenation reactions

    A. Bütikofer, P. ChenInorg. Chem. 2023, 62, 4188. DOI: 10.1021/acs.inorgchem.2c04298. Dataset: 10.5281/zenodo.8099016 (Zenodo).
  50. 2

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

    M.A. Charalambous, V. Tulus, M. Ryberg, J. Pérez–Ramírez, G. Guillén‐GosálbezSustainable Energy Fuels 2023, 7, 1930. DOI: 10.1039/D2SE01409B. Dataset: 10.5281/zenodo.8250270 (Zenodo).

  51. 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).

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

    O.T. Schilter, A.C. Vaucher, P. Schwaller, T. LainoDigital Discovery 2023, 2, 728. DOI: 10.1039/d2dd00125j. Dataset: 10.24435/materialscloud:2018.0014/v1 (Materials Cloud).

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

    M. Liu, P.J. DysonNat. Commun. 2023, 14, 2830. DOI: 10.1038/s41467-023-38534-1. Dataset: 10.5281/zenodo.8271972 (Zenodo).

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

    A. Krause, H. Hu, Y. Kong, M. Liu, V. Kolivoška, A.V. Rudnev, Y.A. Hou, R. Erni, S. Vesztergom, P. BroekmannJ. Mater. Chem. A 2023, 11, 5083. DOI: 10.1039/D2TA06965B. Dataset: 10.5281/zenodo.7002917 (Zenodo).
  55. 2

    Energy crisis in Europe enhances the sustainability of green chemicals

    A. Nabera, I. Istrate, A.J. Martín, J. Pérez–Ramírez, G. Guillén‐GosálbezGreen Chem. 2023, 25, 6603. DOI: 10.1039/D3GC01053H. Dataset: 10.5281/zenodo.8246472 (Zenodo).

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

    A. Toniato, A.C. Vaucher, P. Schwaller, T. LainoDigital Discovery 2023, 2, 489. DOI: 10.1039/d2dd00110a. Dataset: 10.5281/zenodo.8271015 (Zenodo).
  57. 2

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

    S.C. D'Angelo, A.J. Martín, S. Cobo, D. Freire Ordóñez, G. Guillén‐Gosálbez, J. Pérez–RamírezEnergy Environ. Sci. 2023, 16, 3314. DOI: 10.1039/D2EE02683J. Dataset: 10.5281/zenodo.7675514 (Zenodo).

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

    S.P. García Carrillo, S. Morandi, R.A. Vargas-Hernández, K. Jorner, Ž. Ivković, N. López, A. Aspuru-GuzikNat. Comput. Sci. 2023, 3, 433. DOI: 10.1038/s43588-023-00437-y. Datasets: 10.5281/zenodo.7750394 (Zenodo)., 10.5281/zenodo.10410522 (Zenodo)., 10.19061/iochem-bd-1-257 (ioChem-BD).

  59. High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

    J.P. Unsleber, H. Liu, L. Talirz, T. Weymuth, M. Mörchen, A. Grofe, D. Wecker, C.J. Stein, A. Panyala, B. Peng, K. Kowalski, M. Troyer, M. ReiherJ. Chem. Phys. 2023, 158, 084803. DOI: 10.1063/5.0136526. Dataset: 10.5281/zenodo.7568996 (Zenodo).
  60. 2

    Net-zero transition of the global chemical industry with CO2-feedstock by 2050: feasible yet challenging

    J. Huo, Z. Wang, C. Oberschelp, G. Guillén‐Gosálbez, S. HellwegGreen Chem. 2023, 25, 415. DOI: 10.1039/D2GC03047K. Dataset: 10.5281/zenodo.8129254 (Zenodo).

  61. Pathways to enhance electrochemical CO2 reduction identified through direct pore-level modeling

    E.F. Johnson, E. Boutin, S. Liu, S. HaussenerEES Catal. 2023, 1, 704. DOI: 10.1039/D3EY00122A. Dataset: 10.5281/zenodo.8167572 (Zenodo).
  62. 2

    Role and dynamics of transition metal carbides in methane coupling

    S. Zhang, Q. Pessemesse, L. Lätsch, KM. Engel, W.J. Stark, A.P. van Bavel, A.D. Horton, P. Payard, C. CopéretChem. Sci. 2023, 14, 5899. DOI: 10.1039/D3SC01054F.

  63. The promotional role of Mn in CO2 hydrogenation over Rh-based catalysts from a surface organometallic chemistry approach

    W. Zhou, S.R. Docherty, C. Ehinger, X. Zhou, C. CopéretChem. Sci. 2023, 14, 5379. DOI: 10.1039/D3SC01163A. Dataset: 10.5281/zenodo.8276926 (Zenodo).

  64. Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives

    H.H. Cramer, S. Das, M.D. Wodrich, C. Corminboeuf, C. Werlé, W. LeitnerChem. Sci. 2023, 14, 2799. DOI: 10.1039/D2SC06793E. Dataset: 10.5282/zenodo.8229079 (Zenodo).

  65. Towards circular plastics within planetary boundaries

    M. Bachmann, C. Zibunas, J. Hartmann, V. Tulus, S. Suh, G. Guillén‐Gosálbez, A. BardowNat. Sustain. 2023, 6, 599. DOI: 10.1038/s41893-022-01054-9. Datasets: 10.5281/zenodo.5118762 (Zenodo)., 10.5281/zenodo.6881557 (Zenodo).
  66. 2

    Trade-offs between Sustainable Development Goals in carbon capture and utilisation

    I. Ioannou, Á. Galán-Martín, J. Pérez–Ramírez, G. Guillén‐GosálbezEnergy Environ. Sci. 2023, 16, 113. DOI: 10.1039/D2EE01153K. Dataset: 10.5281/zenodo.8272032 (Zenodo).

    67. 2022

  67. 1,3,2-Diazaphospholene-catalyzed reductive cyclizations of organohalides

    J. Klett, Ł. Woźniak, N. CramerAngew. Chem. 2022, 61, e202202306. DOI: 10.1002/anie.202202306. Dataset: 10.1002/anie.202202306 (Zenodo).

  68. cell2mol: encoding chemistry to interpret crystallographic data

    S. Vela, R. Laplaza, C. Yuri, C. Corminboeufnpj Comput. Mater. 2022, 8, 188. DOI: 10.1038/s41524-022-00874-9. Dataset: 10.24435/materialscloud:g5-5r (Materials Cloud).

  69. A cation concentration gradient approach to tune the selectivity and activity of CO2 electroreduction

    W. Ren, A. Xu, K. Chan, X. HuAngew. Chem. 2022, 61, e202214173. DOI: 10.1002/anie.202214173. Dataset: 10.5281/zenodo.6511898 (Zenodo).

  70. A concise review on recent developments of machine learning for the prediction of vibrational spectra

    R. Han, R. Ketkaew, S. LuberJ. Phys. Chem. A 2022, 126, 801. DOI: 10.1021/acs.jpca.1c10417.

  71. A generalized machine learning framework to predict the space-time yield of methanol from thermocatalytic CO2 hydrogenation

    M. Suvarna, T. Pinheiro Araújo, J. Pérez–RamírezAppl. Catal. 2022, 315, 121530. DOI: 10.1016/j.apcatb.2022.121530. Dataset: 10.5281/zenodo.6541445 (Zenodo).

  72. A smile is all you need: predicting limiting activity coefficients from SMILES with natural language processing

    B. Winter, C. Winter, J. Schilling, A. BardowFluid Phase Equilib. 2022, 1, 859. DOI: 10.1039/D2DD00058J. Dataset: 10.5281/zenodo.8271713 (Zenodo).

  73. Activity-based approach for selective molecular CO2 sensing

    O. Green, P. Finkelstein, M.A. Rivero-Crespo, M.D.R. Lutz, M.K. Bogdos, M. Burger, J. Leroux, B. MorandiJ. Am. Chem. Soc. 2022, 144, 8717. DOI: 10.1021/jacs.2c02361. Dataset: 10.1021/jacs.2c02361 (Zenodo).

  74. Advancing MXene electrocatalysts for energy conversion reactions: surface, stoichiometry, and stability

    C. Tsounis, P.V. Kumar, H. Masood, R.P. Kulkarni, G. Sai Gautam, C.R. Müller, R. Amal, D.A. KuznetsovAngew. Chem. 2022, 62, e202210828. DOI: 10.1002/anie.202210828.

  75. An artificial metalloenzyme based on a copper heteroscorpionate enables sp3 C–H functionalization via intramolecular carbene insertion

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  83. Controlled formation of dimers and spatially isolated atoms in bimetallic Au-Ru catalysts via carbon-host functionalization

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  123. Pd-catalyzed direct deoxygenative arylation of non-π-extended benzyl alcohols with boronic acids via transient formation of non-innocent isoureas

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    W. Lee, A. van Muyden, F. Bobbink, M.D. Mensi, J.R. Carullo, P.J. DysonNat. Commun. 2022, 13, 4850. DOI: 10.1038/s41467-022-32563-y. Dataset: 10.5281/zenodo.8273259 (Zenodo).
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    Mechanistic routes toward C3 products in copper-catalysed CO2 electroreduction

    S.P. García Carrillo, F.L.P. Veenstra, L.R.L. Ting, R. García‐Muelas, F. Dattila, A.J. Martín, B.S. Yeo, J. Pérez–Ramírez, N. LópezCatal. Sci. Technol. 2022, 12, 409. DOI: 10.1039/D1CY01423D. Dataset: 10.19061/iochem-bd-1-175 (ioChem-BD).

  151. Metric learning for kernel ridge regression: assessment of molecular similarity

    R. Fabregat I De Aguilar-Amat, P. van Gerwen, M. Haeberle, F. Eisenbrand, C. CorminboeufMach. Learn.: Sci. Technol. 2022, 3, 035015. DOI: 10.1088/2632-2153/ac8e4f. Dataset: 10.5281/zenodo.8229209 (Zenodo).

  152. Na-β-Al2O3 stabilized Fe2O3 oxygen carriers for chemical looping water splitting: correlating structure with redox stability

    N.S. Yüzbasi, A. Armutlulu, T. Huthwelker, P.M. Abdala, C.R. MüllerJ. Mater. Chem. A 2022, 10, 10692. DOI: 10.1039/D1TA10507H. Dataset: 10.1039/D1TA10507H (Zenodo).

  153. Nitrogenase loosens its belt to fix dinitrogen

    R.D. MiltonNat. Catal. 2022, 5, 361. DOI: 10.1038/s41929-022-00795-2.

  154. OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

    S. Gallarati, P. van Gerwen, R. Laplaza, S. Vela, A. Fabrizio, C. CorminboeufChem. Sci. 2022, 13, 13782. DOI: 10.1039/D2SC04251G. Dataset: 10.24435/materialscloud:v4-sn (Materials Cloud).
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    Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination

    S.K. Kaiser, E. Fako, I. Surin, F. Krumeich, V.A. Kondratenko, E.V. Kondratenko, A.H. Clark, N. López, J. Pérez–RamírezNat. Nanotechnol. 2022, 17, 606. DOI: 10.1038/s41565-022-01105-4. Datasets: 10.19061/iochem-bd-1-204 (ioChem-BD)., 10.19061/iochem-bd-1-222 (ioChem-BD).

  156. Photoionization reveals catalytic mechanisms

    A. Bodi, P. Hemberger, J. Pérez–RamírezNat. Catal. 2022, 5, 850. DOI: 10.1038/s41929-022-00847-7.

  157. Physics-based representations for machine learning properties of chemical reactions

    P. van Gerwen, A. Fabrizio, M.D. Wodrich, C. CorminboeufMach. Learn.: Sci. Technol. 2022, 3, 045005. DOI: 10.1088/2632-2153/ac8f1a. Dataset: 10.5281/zenodo.7274529 (Zenodo).

  158. Porous organic polymers for CO2 capture, separation and conversion

    K.S. Song, P. W. Fritz, A. CoskunChem. Soc. Rev. 2022, 51, 9831. DOI: 10.1039/D2CS00727D.
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    Redispersion strategy for high-loading carbon-supported metal catalysts with controlled nuclearity

    V. Giulimondi, S.K. Kaiser, M. Agrachev, F. Krumeich, A.H. Clark, S. Mitchell, G. Jeschke, J. Pérez–RamírezJ. Mater. Chem. A 2022, 10, 5953. DOI: 10.1039/D1TA09238C. Dataset: 10.5281/zenodo.6325256 (Zenodo).

  160. Sustainable polyesters via direct functionalization of lignocellulosic sugars

    L.P. Manker, G.R. Dick, A. Demongeot, M.A. Hedou, C. Rayroud, T. Rambert, M.J. Jones, I. Sulaeva, M. Vieli, Y. Leterrier, A. Potthast, F. Maréchal, V. Michaud, H. Klok, J.S. LuterbacherNat. Chem. 2022, 14, 976. DOI: 10.1038/s41557-022-00974-5. Dataset: 10.5281/zenodo.6482769 (Zenodo).

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

    J.C. Xiang, C. Fung, Q. Wang, J. ZhuNat. Commun. 2022, 13, 3481. DOI: 10.1038/s41467-022-31000-4. Dataset: 10.1038/s41467-022-31000-4 (Zenodo).
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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).

  163. 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).

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  164. 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.
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    Atomic-scale structure and its impact on chemical properties of aluminum oxide layers prepared by atomic layer deposition on silica

    M. Kaushik, C. Leroy, C. Zixuan, D. Gajan, E. Willinger, C.R. Müller, F. Fayon, D. Massiot, A. Fedorov, C. Copéret, A. Lesage, P. FlorianChem. Mater. 2021, 33, 3335. DOI: 10.1021/acs.chemmater.1c00516.

  166. 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.

  167. 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.

  168. 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.

  169. 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).

  170. 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).

  171. Copper nanocrystal morphology determines the viability of molecular surface functionalization in tuning electrocatalytic behavior in CO2 reduction

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

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

    N.P. Ramirez, G. Pisella, J. WaserJ. Org. Chem. 2021, 86, 10928. DOI: 10.1021/acs.joc.1c01423. Dataset: 10.5281/zenodo.5042202 (Zenodo).

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

  174. Diaryl ether formation merging photoredox and nickel catalysis

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

  175. 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).

  176. 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.

  177. 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.

  178. 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.

  179. 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.

  180. Ethane-based catalytic process for vinyl chloride manufacture

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

  181. 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.

  182. 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).

  183. 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.

  184. 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.

  185. 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.

  186. 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).

  187. 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).

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

    F. Meyer, R. Frey, M. Ligibel, E. Sager, K. Schroer, R. Snajdrova, R.M. BullerACS Catal 2021, 11, 6261. DOI: 10.1021/acscatal.1c00678.

  189. 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.

  190. 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).

  191. 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).

  192. 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).
  194. 2

    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).

  195. 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).

  196. Process design within planetary boundaries: application to CO2 based methanol production

    D. Vázquez Vázquez, G. Guillén‐GosálbezChem. Eng. Sci. 2021, 246, 116891. DOI: 10.1016/j.ces.2021.116891. Dataset: 10.5281/zenodo.8037077 (Zenodo).

  197. 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.

  198. 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).

  199. 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.

  200. 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.

  201. 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.

  202. Sensing Cox processes via posterior sampling and positive bases

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

  203. 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.
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    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).

  205. 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).

  207. 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).

  208. 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).

  209. 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).

  210. 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.

  211. 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.

  212. 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).
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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).

  214. 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.

  215. 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.

  216. 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.
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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.

  218. 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: (GitHub).
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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.

  220. 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).

  221. 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).

  223. 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).

    224. 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).

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

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