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    2026

  1. A Low-Potential π-Extended Viologen Electron Donor Results in Increased H 2 Production by Cp I [FeFe]-Hydrogenase

    A. Do Nascimento Henriques, R.D. Milton, N. Ostermann, S. WebbACS Organic & Inorganic Au 2026. DOI: 10.1021/acsorginorgau.5c00106. Dataset: 10.5281/zenodo.15688676 (Zenodo).

  2. A concept for the molecular design of readily treatable chemicals

    SJ. Smith, G. Sigmund, TV. Wagner, NB. Sutton, A. Georgi, D. Zahn, JE. Dykstra, Z. Wang, HV. Lutze, M. Ateia, M. Neumann, BM. AumeierRSC Sustainability 2026. DOI: 10.1039/d5su00944h.
  3. 2

    A feasible methanol economy for a green future

    Abhinandan Nabera, Javier Pérez-Ramírez, Antonio José Martín, Hidde Kolmeijer, Gonzalo Guillén‐GosálbezGreen Chem. 2026, 28, 174. DOI: 10.1039/d5gc04615g. Dataset: 10.5281/zenodo.17044022 (Zenodo).
  4. 2

    A metrics-driven framework for a circular chemical industry

    Javier Pérez-Ramírez, Daniel Vázquez, Gonzalo Guillén-Gosálbez, Abhinandan Nabera, Lucas F. Santos, Antonio J. MartínChem Circularity 2026, 1. DOI: 10.1016/j.checir.2026.100009. Dataset: 10.5281/zenodo.17724861 (Zenodo).

  5. A single reaction-based model describes the stepped polarization curves of oxygen evolution recorded on rotating disk electrodes from mildly alkaline solutions

    Éva Fekete, Liliana Gálvez‐Vázquez, Peter Broekmann, Soma Vesztergom, Noémi Kovács, Aline Bornet, Zsolt Szakály, Mária Ujvári, Tavo Romann, Vitali Grozovski, Ádám Hideg, Pavel Moreno-GarcíaJ. Catal. 2026, 460, 116974. DOI: 10.1016/j.jcat.2026.116974. Dataset: 10.5281/zenodo.18601278 (Zenodo).

  6. Alcohol‐Directed Carboamination of Conjugated Enynes

    H. Solé‐Àvila, DK. Brownsey, H. Senelle, Jérôme WaserAngew. Chem. Int. Ed. 2026, 65, e6963888. DOI: 10.1002/anie.6963888. Dataset: 10.5281/zenodo.18851416 (Zenodo).

  7. Alloying Co with Pt balances CO2 and methane activation in dry reforming of methane

    D. Piankova, D. Niedbalka, R. Buonsanti, A. Comas-Vives, ED. López, P.M. Abdala, A. Loiudice, M. Janák, H. Prats, C.R. MüllerJ. Catal. 2026, 457, 116819. DOI: 10.1016/j.jcat.2026.116819. Dataset: 10.5281/zenodo.19067585 (Zenodo).

  8. Amino acid composition drives aggregation during peptide synthesis

    T. Laino, M. Alberts, N. Hartrampf, B. TamásNat. Chem. 2026, 18. DOI: 10.1038/s41557-026-02090-0. Dataset: 10.5281/zenodo.14824562 (Zenodo).

  9. AuLCA: augmented life cycle assessment for chemical data gaps

    Maximilian G. Hoepfner, Dion Jakobs, Lucas F. Santos, Gonzalo Guillén‐GosálbezGreen Chem. 2026, 28, 8283. DOI: 10.1039/d5gc06892d. Dataset: 10.5281/zenodo.17962519 (Zenodo).

  10. Bayesian Optimization–Guided Development of P450BM3-Catalyzed Metal–Hydride Hydrogen Atom Transfer

    Xiang Zhang, Thomas R. Ward, Kailin Zhang, Dongping ChenCatalysis Letters 2026, 156. DOI: 10.1007/s10562-026-05429-x. Dataset: 10.5281/zenodo.20810172 (Zenodo).

  11. Benchmarking physics-inspired machine learning models for transition metal complexes with diverse charge and spin states

    Ksenia R Briling, Yannick Calvino Alonso, Rubén Laplaza, Cho Yuri, Clémence CorminboeufDigit. Discov. 2026, 5, 2103. DOI: 10.1039/d5dd00571j. Dataset: 10.24435/materialscloud:pv-nj (Materials Cloud).

  12. Biogas Could Enable Cost-Effective Defossilization of n -Propanol and Its Derivatives

    Gonzalo Guillén‐Gosálbez, Ioan-Robert Istrate, Abhinandan Nabera, Sachin Jog, Juan D. Medrano‐GarcíaACS Sustain. Chem. Eng. 2026, 14, 6365. DOI: 10.1021/acssuschemeng.5c13160. Dataset: 10.5281/zenodo.17777162 (Zenodo).
  13. 2

    Biomass‐Derived Diformylxylose as a Renewable Solvent for Biocatalysis Applications

    Rebecca M. Buller, Peter Stockinger, FF. Özgen, A.O. Komarova, J. LuterbacherChemSusChem 2026, 19. DOI: 10.1002/cssc.202502273. Dataset: 10.5281/zenodo.17286567 (Zenodo).
  14. 4

    Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence

    S.P. Schmid, Kjell Jorner, V. Böttcher, Clémence Corminboeuf, A. Tetenoire, K. Szenes, M. Reiher, H. Hoppe, E. Fako, M. Drosou, DA. Pantazis, A. Nova, Ž. Ivković, N. Iwanojko, J. Kästner, Philippe Schwaller, M. Meuwly, KD. VogiatzisJ. Am. Chem. Soc. 2026, 148, 9143. DOI: 10.1021/jacs.5c17786.

  15. Breaking Lock-ins to Enable a Green Pharmacy

    ML. Diamond, Z. Wang, A. ShalinEnviron. Sci. Technol. 2026, 60, 5960. DOI: 10.1021/acs.est.5c12437.
  16. 2

    Bridging Catalyst Design and Process-Level Analysis for Sustainable Polyethylene Recycling <i>via</i> Hydrogenolysis

    Yuzhen Ge, Gonzalo Guillén‐Gosálbez, Iris Nogueroles-Langa, Javier Pérez-Ramírez, Cecilia Salah, Antonio José MartínChimia 2026, 80, 245. DOI: 10.2533/chimia.2026.245.

  17. Ceria‐Based Catalysts for Sustainable Processing of Plastic Waste

    Paul J. Dyson, XinBang WuAdvanced Energy and Sustainability Research 2026, 7, e70215. DOI: 10.1002/aesr.70215.

  18. Chemical reasoning in LLMs unlocks strategy-aware synthesis planning and reaction mechanism elucidation

    TA. Neukomm, A. M. Bran, Philippe Schwaller, D. Armstrong, Z. JončevMatter 2026, 9. DOI: 10.1016/j.matt.2026.102812. Dataset: 10.5281/zenodo.19636339 (Zenodo).
  19. 2

    Co 1 /Ru Single‐Atom Alloy Catalyst for Sustainable Polypropylene Hydrogenolysis to Long‐Chain Liquid Products

    Gonzalo Guillén‐Gosálbez, Javier Pérez-Ramírez, Sibei Zou, Antonio José Martín, Yuzhen Ge, Alexandra Krestnikova, Yimeng JinAdv. Mater. 2026, e73643. DOI: 10.1002/adma.73643. Dataset: 10.5281/zenodo.18368207 (Zenodo).

  20. Computing band gaps of periodic materials via sample-based quantum diagonalization

    MA. Barroca, M. Steiner, R. Neumann Barros Ferreira, A. Duriez, A. Mezzacapo, B. Jaderberg, PC. Carvalho, F. Zipoli, B. Wunsch, K. Sharmanpj Comput. Mater. 2026. DOI: 10.1038/s41524-026-02059-0.
  21. 2

    Constrained Molecular Generation via Sequential Flow Model Fine-Tuning

    L. Schaufelberger, A. Krause, Kjell Jorner, R. De Santi, Sven GutjahrICML 2026.
  22. 2

    Construction of dual-cofactor artificial metalloenzymes for synergistic and enantiodivergent catalysis of Michael addition reactions

    W. Wang, P. Gorrea-Acín, F. Pojer, Thomas R. Ward, X. Hu, X. Ji, K. LauNature Synthesis 2026, 5, 420. DOI: 10.1038/s44160-025-00940-2. Dataset: 10.5281/zenodo.16736665 (Zenodo).

  23. Counter-intermediation strategies in transition policy-making: Exploration of the global plastics treaty negotiations

    R. Fieber, C. Bening, J. Markard, J. KaipainenEnvironmental Innovation and Societal Transitions 2026, 60. DOI: 10.1016/j.eist.2026.101132.

  24. Depolymerization-Induced Morphological Transformation

    N.P. Truong, SP. Armes, V. Lutz‐Bueno, V. Lohmann, N. De Alwis Watuthanthrige, A. AnastasakiJ. Am. Chem. Soc. 2026, 148, 5400. DOI: 10.1021/jacs.5c18937. Dataset: 10.5281/zenodo.20346104 (Zenodo).

  25. Discovery and engineering of polymerases and ligases for the synthesis of modified nucleic acids

    S. Honda Malca, Peter Stockinger, Miquel Estévez-Gay, Rebecca M. BullerCurrent Opinion in Chemical Biology 2026, 93. DOI: 10.1016/j.cbpa.2026.102697.

  26. Dopant-controlled oxygen vacancy dynamics define CO2-to-methanol catalysis on In2O3

    A. Fedorov, A. Landuyt, AA. Kolganov, P.M. Abdala, EA. Pidko, A. Kierzkowska, C.R. Müller, M. Becker, MS. Baidun, F. DonatNat. Commun. 2026. DOI: 10.1038/s41467-026-72876-w. Dataset: 10.5281/zenodo.19450660 (Zenodo).
  27. 2

    Dynamic Confinement Approach for High Metal Loading Single‐Atom Catalysts Based on Covalent Organic Frameworks

    Patrick W. Fritz, Timur Ashirov, Maarten Nachtegaal, José Manuel González Acosta, Ali Coskun, Murad Najafov, Felipe Gándara, Núria López, Stephan Pollitt, Kyung Seob Song, Krzysztof Piech, Andrea Ruiz FerrandoAngew. Chem. Int. Ed. 2026, 65. DOI: 10.1002/anie.202522238. Dataset: 10.5281/zenodo.18090940 (Zenodo).

  28. Electrochemical Control over Electron Density of InAs Quantum Dots

    Dmitry N. Dirin, Rui Tao, Hua Chen, Yan B. Vogel, Lorenzo J.A. Ferraresi, Arjan J. Houtepen, Simon C. Boehme, Maksym V. Kovalenko, I. ShorubalkoJ. Am. Chem. Soc. 2026, 148, 3938. DOI: 10.1021/jacs.5c21128. Dataset: 10.5281/zenodo.17662814 (Zenodo).

  29. Filament-catalyst lightbulb reactor for efficient methane conversion

    Abhinandan Nabera, S. Wang, KS. Indriadi, N. Yan, JY. Tan, SS. Wong, Javier Pérez-Ramírez, Gonzalo Guillén‐GosálbezNat. Sustain. 2026. DOI: 10.1038/s41893-026-01812-z.

  30. General Reaction Conditions <i>via</i> Data-driven Optimisation

    Kjell Jorner, S.P. SchmidChimia 2026, 80, 242. DOI: 10.2533/chimia.2026.242.

  31. Going full circle: dynamic covalent enzyme immobilisation via visually trackable boronate esters

    Glenn Bojanov, Juliette Swit, Francesca ParadisiChem. Sci. 2026, 17, 8513-8520. DOI: 10.1039/d5sc08585c. Dataset: 10.5281/zenodo.18999221 (Zenodo).
  32. 3

    Interfacial W–O–Zr ensembles in tungstated zirconia catalysts enable efficient hydrogen-free recycling of polypropylene waste

    Robert N. Grass, Sibei Zou, Gonzalo Guillén‐Gosálbez, Javier Pérez-Ramírez, Patrik O. Willi, Javier Fernández-González, Yuzhen Ge, Wendelin J. Stark, Antonio José MartínNat. Commun. 2026. DOI: 10.1038/s41467-026-73420-6. Dataset: 10.5281/zenodo.17840461 (Zenodo).

  33. Interfacing Broad-Spectrum Semiconductors with Hydrogenases for Semi-Artificial Solar Reforming of Cellulose

    M. Shi, R. Li, C. Li, R.D. Milton, A. Bin Mohamad Annuar, S. Webb, Y. Liu, E. ReisnerJ. Am. Chem. Soc. 2026. DOI: 10.1021/jacs.6c03439. Dataset: 10.17863/cam.129517 (Other).

  34. Inverse Molecular Design for the Discovery of Organic Energy Transfer Photocatalysts: Bridging Global and Local Chemical Space Exploration

    Julius Gemen, Kjell Jorner, Frank Glorius, Nils H. Rendel, Leon SchlosserJ. Am. Chem. Soc. 2026, 148, 6451. DOI: 10.1021/jacs.5c20087. Dataset: 10.5281/zenodo.18215365 (Zenodo).

  35. Inverse design of frustrated Lewis pairs for direct catalytic CO 2 hydrogenation: refining and expanding design rules

    Shubhajit Das, Thanapat Worakul, Ruben Laplaza, Clémence CorminboeufChem. Sci. 2026, 17, 7071. DOI: 10.1039/d5sc09530a. Dataset: 10.1039/d5sc09530a (Zenodo).

  36. Ligand-Modulated Release of Copper Active Sites Extends Ethylene Production in CO 2 Electroreduction

    R. Buonsanti, L. Zaza, Philippe Schwaller, M. Tritschler, J. Leemans, E. Fako, Junwu ChenJ. Am. Chem. Soc. 2026, 148, 13118. DOI: 10.1021/jacs.5c22701. Dataset: 10.5281/zenodo.18798600 (Zenodo).
  37. 2

    Linking chemistry and industrial ecology for circularity

    Y. Yao, J. Guinée, S. Hellweg, N. Thonemann, SA. Miller, A. Bardow, B. Zhu, A. Lapkin, F. Meng, E. Hertwich, S. Cucurachi, M. JiangChem Circularity 2026, 1, 100040. DOI: 10.1016/j.checir.2026.100040.

  38. Mechanistic Insights into Lysine Cyclodeaminase Catalysis

    Yao Wei, Beatrice Rassati, Uliano Guerrini, Ivano Eberini, Francesca ParadisiACS Omega 2026. DOI: 10.1021/acsomega.6c01676.

  39. Modular Assembly of Chiral Cp* Clones Unlocks Performant Catalysts for Enantioselective C–H Functionalizations

    Nicolai Cramer, Bram Van Den BosscheJ. Am. Chem. Soc. 2026, 148, 18468. DOI: 10.1021/jacs.6c05307.
  40. 2

    Nitrous oxide as a green oxidant: a holistic evaluation based on economic, environmental, and safety metrics

    Gonzalo Guillén‐Gosálbez, Abhinandan Nabera, Javier Pérez-Ramírez, Gian-Marco BesharaGreen Chem. 2026, 28, 4850. DOI: 10.1039/d5gc04863j. Dataset: 10.5281/zenodo.17518170 (Zenodo).

  41. Oxides and Carbonates Accelerate Copper Instability in CO 2 Electroreduction

    A. Loiudice, S. Toleukhanova, J. Vavra, P. Albertini, R. Buonsanti, V. TileliJ. Am. Chem. Soc. 2026, 148, 9784. DOI: 10.1021/jacs.5c21287. Dataset: 10.5281/zenodo.18235845 (Zenodo).

  42. PdGa Alloy Dynamics under CO 2 Hydrogenation from Surface Organometallic Chemistry on a Chip and Operando Transmission Electron Microscopy

    Milivoj Plodinec, Enzo Brack, Christophe CopéretJ. Am. Chem. Soc. 2026, 148, 19722. DOI: 10.1021/jacs.6c01393. Dataset: 10.5281/zenodo.15911583 (Zenodo).

  43. Phase‐Pure and Size‐Tunable Tin Halide Perovskite Quantum Dots

    Benjamin Aymoz, Sebastian Siol, Dmitry N. Dirin, Ole F. Dressler, Maksym V. Kovalenko, Simon C. Boehme, Sebastian Sabisch, Stefanie FrickAdv. Mater. 2026. DOI: 10.1002/adma.202523678.

  44. Phonon-driven wavefunction localization enhances room-temperature single-photon purity in large hybrid lead halide perovskite quantum dots

    Leon Gabriel Feld, Gur Lubin, Rui Tao, Simon C. Boehme, Nadav Frenkel, Vanessa Wood, Taehee Kim, Stefano Canossa, Maryna I. Bodnarchuk, Dan Oron, Viktoriia Morad, Chenglian Zhu, Nuri Yazdani, Gabriele Rainò, Sebastian Sabisch, Miri Kazes, Mariia Svyrydenko, Maksym V. KovalenkoNat. Commun. 2026, 17, 1974. DOI: 10.1038/s41467-026-68607-w.

  45. Physics-Informed and Equivariant Machine Learning for Molecular Dipole Moment Prediction

    K. Chen, S. LuberChimia 2026, 80, 314. DOI: 10.2533/chimia.2026.314.

  46. Porous Phenazine‐bridged Tetraoxa[8]Circulenes for Selective Gold Recovery and Heterogeneous Catalysis

    Timur Ashirov, Ali Coskun, Patrick W. Fritz, Krzysztof Piech, E. AttarAngew. Chem. Int. Ed. 2026, 65. DOI: 10.1002/anie.6586260. Dataset: 10.5281/zenodo.19427184 (Zenodo).

  47. Rapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry

    S.P. Schmid, Kjell Jorner, Thibault Kläy, Henrik SengJ. Chem. Inf. Model. 2026, 66, 2777. DOI: 10.1021/acs.jcim.5c02794. Dataset: 10.5281/zenodo.18351126 (Zenodo).

  48. Renewable synthetic crude oil to mitigate carbon emissions and fossil fuel dependency

    Abhinandan Nabera, Juan D. Medrano‐García, Hidde Kolmeijer, Gonzalo Guillén‐GosálbezEnergy Environ. Sci. 2026, 19, 3300. DOI: 10.1039/d5ee07428b. Dataset: 10.1039/d5ee07428b (Zenodo).

  49. Ring-opening decarbonylative C(sp 3 )–C(sp 3 ) cross-electrophile coupling of cyclic imides with unactivated alkyl chlorides

    Bill Morandi, Niklas J. Lentelink, Peter M. F. Pânzar, Nathalie A. V. RowlinsonChem. Sci. 2026, 17, 8479. DOI: 10.1039/d6sc00815a. Dataset: 10.5281/zenodo.18837224 (Zenodo).

  50. Roadmap for transforming heterogeneous catalysis with artificial intelligence

    F. Che, NM. Schweitzer, GTKK. Gunasooriya, S. Wang, S. Linic, T. Laino, AJ. Medford, X. Wang, RJ. Meyer, L. Qi, WJ. Shaw, HJ. Kulik, ZW. Ulissi, J. Peng, H. Li, N. Artrith, C. Phillips, J. Qian, LC. Grabow, H. Xin, Núria López, JR. KitchinNat. Catal. 2026, 9. DOI: 10.1038/s41929-026-01479-x.

  51. Sample-efficient generative molecular design using memory manipulation

    A. GX-Chen, Philippe Schwaller, J. Guo, Junwu ChenNat. Mach. Intell. 2026, 8. DOI: 10.1038/s42256-026-01200-4. Dataset: 10.6084/m9.figshare.30968380 (Other).

  52. Scientific knowledge graph and ontology generation using open large language models

    Philippe Schwaller, M. Lederbauer, A. M. Bran, M. Hart, AM. BranDigit. Discov. 2026, 5. DOI: 10.1039/d5dd00275c. Dataset: 10.5281/zenodo.17968981 (Zenodo).

  53. Selective Conversion of Polyolefin Waste to Branched Alkanes via Methane‐Free Tandem Hydrocracking–Isomerization

    Xuan Meng, Sitan Wang, Kun‐Han Lin, Kande Liu, Matilde Onofri, Roland C. Turnell-Ritson, XinBang Wu, Paul J. Dyson, Li ShiAdvanced Science 2026, 13, e16707. DOI: 10.1002/advs.202516707.
  54. 2

    Stereoselective palladium-catalyzed carboetherification of cyclopropenes via a tethering strategy

    DK. Brownsey, A. Schoepfer, Jérôme WaserChem. Sci. 2026, 17, 5072. DOI: 10.1039/d5sc09351a. Dataset: 10.5281/zenodo.17610761 (Zenodo).

  55. Strain boosts propanol electrosynthesis from CO on copper

    K. Kumar, J. Leemans, E. Ibáñez-Alé, L. Zaza, A. Loiudice, Z. Lian, R. Buonsanti, M. Wang, Núria López, D. Stoian, X. Li, D. Sinton, AS. Zeraati, P. AlbertiniNat. Catal. 2026, 9, 378. DOI: 10.1038/s41929-026-01501-2. Dataset: 10.5281/zenodo.18183752 (Zenodo).
  56. 2

    Surface-Governed Photoredox Reactivity of CsPbBr3 Quantum Dots

    Leon Gabriel Feld, Henry Lindner, Yesim Sahin, Maksym V. Kovalenko, Viktoriia Morad, Willi M. Amberg, Erick M. Carreira, Sebastian Sabisch, Gabriele Rainò, Rui Tao, Dmitry N. DirinNano Letters 2026, 26, 3107. DOI: 10.1021/acs.nanolett.5c06027.

  57. TANGO: direct optimization of constrained synthesizability for generative molecular design

    J. Guo, Philippe SchwallerNat. Comput. Sci. 2026, 6. DOI: 10.1038/s43588-026-00959-1.

  58. Text-to-Flowsheet: An LLM-Assisted Pipeline for Expert-Level Digitization and Automated Simulation of Chemical Processes

    Jan-Frederic Laub, A. Bardow, Luca BosettiDigit. Discov. 2026. DOI: 10.1039/d6dd00060f. Dataset: 10.5281/zenodo.19910216 (Zenodo).

  59. The underrepresented role of prospective global supply chains in the life cycle optimization of energy systems

    M.A. Charalambous, D. Vázquez Vázquez, AI. Torres, Gonzalo Guillén‐GosálbezRenewable Sustainable Energy Rev. 2026, 233, 1. DOI: 10.1016/j.rser.2026.116829.

  60. Toward Predictive Theory in Single‐Atom Catalysis

    J. Pérez‐Ramírez, A. Ruiz-Ferrando, S. Mitchell, Núria LópezAdvanced Science 2026, 13, e75156. DOI: 10.1002/advs.75156. Dataset: 10.5281/zenodo.17232885 (Zenodo).

  61. Unified Synthesis Platform for 1,2,3-Trisubstituted Cyclopentadienyl Ligands Decouples Sterics from Electronics

    Bram Van Den Bossche, Nicolai CramerJ. Am. Chem. Soc. 2026, 148, 3775. DOI: 10.1021/jacs.5c20631.

  62. Unlocking the efficiency of low-Cu content metal oxide perovskite for green ammonia synthesis through electrochemical nitrate reduction

    E. Morallón, Peter Broekmann, M. García-Rodríguez, A. Dutta, D. Cazorla-Amorós, M. LiuElectrochimica Acta 2026, 572. DOI: 10.1016/j.electacta.2026.149150.
  63. 2

    Value Matching: Scalable and Gradient-Free Reward-Guided Flow Adaptation

    A. Krause, Cristian Perez Jensen, R. De Santi, Kjell Jorner, L. SchaufelbergerICLR 2026.

  64. Verifier-Constrained Flow Expansion for Discovery Beyond the Data

    A. Krause, Y.-P. Hsieh, Kimon Protopapas, R. De SantiICLR 2026.

    65. 2025

  65. (Bi)carbonate Precipitation and Gas Diffusion Electrode Stability Coexist during Pulsed Electrochemical CO2 Reduction

    P. Zeng, J. Drnec, F. Bernasconi, C. Battaglia, M. Mirolo, Q. Wang, A. Senocrate, N. PlainpanACS Energy Lett. 2025, 10, 635-638. DOI: 10.1021/acsenergylett.4c03042. Dataset: 10.5281/zenodo.14514653 (Zenodo).

  66. A Hazard-Based Approach Enables the Efficient Identification of Chemicals of Concern in Plastics

    K.J. Groh, Z. Wang, L. Zimmermann, L. Monclús, H.P.H. Arp, J.D. Hader, J. Muncke, M.E. Løseth, M. WagnerEnviron. Sci. Technol. 2025, 59, 16144. DOI: 10.1021/acs.est.5c02912.
  67. 2

    A Holistic Data-Driven Approach to Synthesis Predictions of Colloidal Nanocrystal Shapes

    B. Ranković, Philippe Schwaller, L. Zaza, R. BuonsantiJ. Am. Chem. Soc. 2025, 147, 6116. DOI: 10.1021/jacs.4c17283. Dataset: 10.5281/zenodo.14823228 (Zenodo).

  68. A Method for Oscillation‐Free Dynamic IR Compensation During Potentiostatic Electrolyses

    Peter Broekmann, A. Rieder, N. Ashtaman‐Pillai Syamaladevi, A. Simon, Soma Vesztergom, A. DuttaSmall Methods 2025, 10, e01825. DOI: 10.1002/smtd.202501825. Datasets: 10.5281/zenodo.17052837 (Zenodo), 10.5281/zenodo.16731563 (Zenodo).
  69. 3

    A global analysis of the rise, reign, and retreat of topics in research toward sustainable platform chemicals

    Javier Pérez-Ramírez, B. Tremolada, Antonio José Martín, Gonzalo Guillén‐Gosálbez, B. Steffen, Lucas F. Santos, P. TautoratGreen Chem. 2025, 27. DOI: 10.1039/d5gc02863a. Dataset: 10.5281/zenodo.19730313 (Zenodo).

  70. A multi-modal transformer for predicting global minimum adsorption energy

    Junwu Chen, Philippe Schwaller, Xu Huang, Yulian He, Cheng HuaNat. Commun. 2025, 16, 3232. DOI: 10.1038/s41467-025-58499-7. Dataset: 10.5281/zenodo.12104161 (Zenodo).

  71. Accessing carbon, boron and germanium spiro stereocentres in a unified catalytic enantioselective approach

    Nicolai Cramer, Y.-X. Cao, A.-S. Chauvin, L. Alama, S. TongNat. Catal. 2025, 8, 569-578. DOI: 10.1038/s41929-025-01352-3.

  72. Active Sites under Electronic Effect Are More Sensitive to Microenvironment in CO2 Electroreduction

    A. Loiudice, P. Rodlamul, P.P. Albertini, R. Buonsanti, N. Hicks, J. Calderon Mora, J. Leemans, M. GuskovaJ. Am. Chem. Soc. 2025, 147, 25517-25526. DOI: 10.1021/jacs.5c05697. Dataset: 10.5281/zenodo.15682133 (Zenodo).

  73. Additive-Enhanced PAX Polyesters for Industrial Processing and Increased Longevity

    M.A. Hedou, R. Marti, L.P. Manker, M.P. Shaver, J.S. LuterbacherACS Sustain. Chem. Eng. 2025, 13, 7710-7716. DOI: 10.1021/acssuschemeng.4c08640.

  74. Advances in integrating microbial metabolism with catalytic systems

    Stefania Gianolio, Arpita Mrigwani, Francesca ParadisiNat. Chem. Biol. 2025, 21, 1654. DOI: 10.48620/92015.

  75. Aldehyde-Stabilization Strategies for Building Biobased Consumer Products around Intact lignocellulosic Structures

    J.S. Luterbacher, S. Zheng, L.P. Manker, S. SunAcc. Chem. Res. 2025, 58, 877-892. DOI: 10.1021/acs.accounts.4c00819.

  76. Alloyed molybdenum enables efficient alcohol hydrodeoxygenation with supported bimetallic catalysts

    Maarten Nachtegaal, Christophe Copéret, Olga V. Safonova, Kazukata Sakamoto, Christian Ehinger, Stephan Pollitt, Jordan De Jesus Silva, Xiaoyu ZhouChem. Sci. 2025, 16, 5887. DOI: 10.1039/d4sc08532a. Dataset: 10.5281/zenodo.16639910 (Zenodo).

  77. An Asymmetric Hydrogen Atom Transferase with an Abiological Thiophenol Cofactor

    K. Zhang, H. Cao, T. Vornholt, Thomas R. Ward, D. Chen, K. Yu, V. GorbachevJ. Am. Chem. Soc. 2025, 147, 41600. DOI: 10.1021/jacs.5c12516. Dataset: 10.5281/zenodo.15095697 (Zenodo).
  78. 2

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    Global Plastic Industry Transition Addressing Key Drivers of the Triple Planetary Crisis

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    Integrated Life Cycle Assessment Guides Sustainability in Synthesis: Antiviral Letermovir as a Case Study

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    Ligand Influence on the Performance of Cesium Lead Bromide Perovskite Quantum Dots in Photocatalytic C(sp3)–H Bromination Reactions

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    Ligand-Induced Activation of Single-Atom Palladium Heterogeneous Catalysts for Cross-Coupling Reactions

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  130. NMR Signatures of Transition-Metal Nuclei: From Local Environments and Electronic Structures to Reactivity Descriptors in Molecular and Heterogeneous Catalysis

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    Photocatalyzed Azidofunctionalization of Alkenes via Radical‐Polar Crossover

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    Polyethylene hydrogenolysis to liquid products over bimetallic catalysts with favorable environmental footprint and economics

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    SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data

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  147. Structural Dynamics Behind the Formation of α′-Ni3Ga Alloy Nanoparticles from a Ni–Ga Phyllosilicate Dispersed on Silica Using X-ray Probes

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    The role of metal nanostructure in ceria-supported catalysts for ammonia oxidation to nitrous oxide

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    Tracking Chromium Evolution on Ceria from Particles to Single Atoms: A Catalyst Regeneration Strategy for Ammonia Oxidation

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    Unveiling the Roles of Pt and CeO2 during Solvent-Free Amide Hydrogenation Utilizing Operando Photoelectron Photoionization Coincidence Spectroscopy

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    Visible light–triggered depolymerization of commercial polymethacrylates

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  170. A Halted Photodeposition Technique Controls Co‐Catalyst Loading and Morphology on Organic Semiconductor Nanoparticles for Solar H2 Production

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

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    A metadynamics study of water oxidation reactions at (001)-WO3/liquid-water interface

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  176. A solution for 4-propylguaiacol hydrodeoxygenation without ring saturation

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    Balancing computational chemistry's potential with its environmental impact

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

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  192. Biodiversity impacts of recent land-use change driven by increases in agri-food imports

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

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

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  197. Chemoselective Pd-Based Dyotropic Rearrangement: Fluorocyclization and Regioselective Wacker Reaction of Homoallylic Amides

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  198. Chemoselectivity in Pd-Based Dyotropic Rearrangement: Development and Application in Total Synthesis of Pheromones

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

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

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  202. Computational prediction of complex cationic rearrangement outcomes

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

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  205. Cross‐Coupling of Mo‐ and V‐Nitrogenases Permits Protein‐Mediated Protection from Oxygen Deactivation

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

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

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  210. Development of Lab-Scale Continuous Stirred-Tank Reactor as Flow Process Tool for Oxidation Reactions Using Molecular Oxygen

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  211. Directed Evolution of an Artificial Hydroxylase Based on a Thermostable Human Carbonic Anhydrase Protein

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  212. Disentangling the Pitfalls of Rotating Disk Electrode-Based OER Stability Assessment: Bubble Blockage or Substrate Passivation?

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

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    Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C–H Functionalizations

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    Antonio José Martín, Gonzalo Guillén‐Gosálbez, S. Mitchell, Javier Pérez-RamírezAngew. Chem. Int. Ed. 2024, 63, e202318676. DOI: 10.1002/anie.202318676.

  299. 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

    V.V. Ordomsky, C.R. Müller, C. Zixuan, A. Fedorov, A. Comas-Vives, E. Kountoupi, A.J. BarriosACS Catal. 2024, 14, 1834. DOI: 10.1021/acscatal.3c03956. Dataset: 10.5281/zenodo.12758711 (Zenodo).
  300. 2

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

    L.F. Santos, Gonzalo Guillén‐Gosálbez, Javier Pérez-Ramírez, S. Mitchell, Antonio José Martín, Abhinandan Nabera, E. LucasGreen Chem. 2024, 26, 9300. DOI: 10.1039/d4gc00394b.

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

    S. Hellweg, Cecilia Salah, C. Oberschelp, M. Klotz, L. SubalSci. Total Environ. 2024, 906, 167586. DOI: 10.1016/j.scitotenv.2023.167586. Dataset: ecological-systems-design/sustainable-circular-economy-for-plastics (GitHub).

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

    A. Berkessel, C. Wartmann, J.-M. Neudörfl, J. Dreiser, A.A. Guda, V. Romankov, L. Lätsch, S.A. Guda, Christophe CopéretJ. Am. Chem. Soc. 2024, 146, 7456. DOI: 10.1021/jacs.3c12831. Dataset: 10.5281/zenodo.12165495 (Zenodo).

  303. Transcending scales in catalysis for sustainable development

    Javier Pérez-Ramírez, S. Mitchell, Antonio José MartínNat. Chem. Eng. 2024, 1, 13. DOI: 10.1038/s44286-023-00005-1.

  304. Transition Constrained Bayesian Optimization via Markov Decision Processes

    J.P. Folch, B. Shafei, R.M. Lee, A. Krause, W. Ormaniec, M. van der Wilk, C. Tsay, M. Mutný, R. MisenerNeurIPS 2024, 37. DOI: 10.48550/arXiv.2402.08406.

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

    P.M. Abdala, C.R. MüllerChimia 2024, 78, 297. DOI: 10.2533/chimia.2024.297.
  306. 2

    Understanding and Controlling Reactivity Patterns of Pd1@C3N4-Catalyzed Suzuki–Miyaura Couplings

    A. Bugaev, Javier Pérez-Ramírez, M.E. Usteri, S. Mitchell, G. GiannakakisACS Catal. 2024, 14, 12635-12646. DOI: 10.1021/acscatal.4c03531. Dataset: 10.5281/zenodo.11073240 (Zenodo).

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

    S. Luber, G. Centi, S. Abate, F. Creazzo, S. Perathoner, G. Cassone, C. Ampelli, R. Verduci, G. D’Angelo, F. TavellaJ. Am. Chem. Soc. 2024, 146, 18061. DOI: 10.17632/bvj5zc85d5.1.

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

    G. Smolentsev, Olga V. Safonova, Maarten Nachtegaal, A. Bugaev, N.S. Genz, A.H. ClarkChimia 2024, 78, 304. DOI: 10.2533/chimia.2024.304.

  309. Xylose Acetals ‐ a New Class of Sustainable Solvents and Their Application in Enzymatic Polycondensation

    A.O. Komarova, L. König-Mattern, C.M. Warne, J. Stöckelmaier, H. Pétremand, A. Pellis, G.M. Guebitz, J.S. Luterbacher, C. OostenbrinkChemSusChem 2024, 18, e202401877. DOI: 10.1002/cssc.202401877.

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  310. A customized Bayesian algorithm to optimize enzyme-catalyzed reactions

    K. Zhang, Z. Zou, R. Tachibana, Thomas R. Ward, S. BurgenerACS Sustain. Chem. Eng. 2023, 11, 12336. DOI: 10.1021/acssuschemeng.3c02402. Dataset: 10.5281/zenodo.8305660 (Zenodo).

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

    S. Bartling, R.V. Jagadeesh, Y. Hu, H. Atia, H. Lund, A. van Muyden, M. Liu, M. BellerSci. Adv. 2023, 9, e202200626. DOI: 10.1126/sciadv.adj8225.
  312. 2

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

    M. Ryberg, M.A. Charalambous, Javier Pérez-Ramírez, Gonzalo Guillén‐GosálbezSustainable Energy Fuels 2023, 7, 1930. DOI: 10.1039/D2SE01409B. Dataset: 10.5281/zenodo.8250270 (Zenodo).

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

    J. Mache, Gonzalo Guillén‐Gosálbez, S.C. D'AngeloACS Sustain. Chem. Eng. 2023, 11, 17718. DOI: 10.1021/acssuschemeng.3c05246. Dataset: 10.5281/zenodo.10048201 (Zenodo).

  314. Accelerating reaction network explorations with automated reaction template extraction and application

    J.P. UnsleberJ. Chem. Inf. Model. 2023, 63, 3392. DOI: 10.1021/acs.jcim.3c00102. Dataset: 10.5281/zenodo.7829302 (Zenodo).

  315. Activation in the rate of oxygen release of Sr0.8Ca0.2FeO3−δ through removal of secondary surface species with thermal treatment in a CO2-free atmosphere

    A.H. Bork, C.R. Müller, F. Donat, G. Luongo, Y.-H. Wu, P.M. AbdalaJ. Mater. Chem. A 2023, 11, 6530. DOI: 10.1039/d2ta09102j. Dataset: 10.1039/d2ta09102j (Zenodo).

  316. Active exploration via experiment design in Markov chains

    M. Mutný, T. Janik, A. KrauseFluid Phase Equilib. 2023, 206, 7349. DOI: 10.48550/arXiv.2206.14332.

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

    J. Borrel, M. Djaïd, P. Palamini, M. DelattreOrg. Lett. 2023, 25, 7535. DOI: 10.1021/acs.orglett.3c02869. Dataset: 10.5281/zenodo.8366598 (Zenodo).

  318. Advances in heterogeneous single-cluster catalysis

    X. Li, Javier Pérez-Ramírez, J. Li, J. Lu, S. Mitchell, Y. FangNat. Rev. Chem. 2023, 7, 754. DOI: 10.1038/s41570-023-00540-8.

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

    Rebecca M. Buller, S. GigerChimia 2023, 77, 395. DOI: 10.2533/chimia.2023.395.
  320. 3

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

    S. Mitchell, Javier Pérez-Ramírez, D. Poier, R. Marti, V. Tulus, Gonzalo Guillén‐GosálbezChimia 2023, 77, 127. DOI: 10.2533/chimia.2023.127.

  321. Aligned diffusion Schrödinger bridges

    C. Bunne, Y.-P. Hsieh, M. Pariset, V.R. Somnath, M.R. Martínez, A. KrauseUAI 2023, 216, 1985. DOI: 10.48550/arxiv.2302.11419. Dataset: vsomnath/aligned_diffusion_bridges (GitHub).

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

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

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

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

  324. Aqueous stability and redox chemistry of synthetic [Fe4S4] clusters

    V. Waser, Thomas R. WardCoord. Chem. Rev. 2023, 495, 215377. DOI: 10.1016/j.ccr.2023.215377.

  325. Artificial intelligence for natural product drug discovery

    M.A. Skinnider, J. Durairaj, F. Huber, B. Zdrazil, L.M. Carroll, S.L. Robinson, A.S. Walker, A. Volkamer, N.I. Martin, H. Kim, R. Reher, S. Ferrinho, P. Guyomard, F. Grisoni, G.P. van Wezel, T. de Rond, Philippe Schwaller, H.U. Kim, D.A. van Bergeijk, R.G. Linington, A. Hofstetter, M. Gorostiola González, M. Segler, M.H. Medema, R.J.M. Goss, J.J.J. van der Hooft, B.R. Terlouw, K. Rajan, C.A. Dejong, E.R. Rees, K.R. Duncan, W. Jespers, M.A. Beniddir, F. Biermann, G.J.P. van Westen, M. Sorokina, A.K.H. Hirsch, M.W. Mullowney, J.A. van Santen, M.J. Balunas, E.L. Willighagen, S.S. Elsayed, N. Ziemert, C. Du, D. Meijer, K. Blin, N. Garg, W.H. Gerwick, E.J.N. Helfrich, T.F. Leao, J. Masschelein, S. Leopold-Messer, S.A. Kautsar, C.M. Clark, O.V. Kalinina, R. MüllerNat. Rev. Drug Discov. 2023, 22, 895. DOI: 10.1038/s41573-023-00774-7.

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

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

  327. Automated multiscale simulation environment

    Núria López, D. Curulla-Ferré, A. Sabadell-Rendón, S. Morandi, K. KaźmierczakDigit. Discov. 2023, 2, 1721. DOI: 10.1039/d3dd00163f. Datasets: handle/10/212800 (ioChem-BD), lopezgroup-iciq/amuse (GitHub).

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

    Jérôme Waser, J. BorrelChem. Sci. 2023, 14, 9452. DOI: 10.1039/d3sc03309k. Dataset: 10.5281/zenodo.8239023 (Zenodo).

  329. Bayesian optimization for chemical reactions

    Philippe Schwaller, B. Ranković, J. GuoChimia 2023, 77, 31. DOI: 10.2533/chimia.2023.31.

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

    K. Tiefenbacher, L.-D. Syntrivanis, I. CornuNat. Protoc. 2023, 19, 313. DOI: 10.1038/s41596-023-00919-3. Dataset: 10.5281/zenodo.10052551 (Zenodo).

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

    C. Sun, A. Dutta, Y. Wang, Soma Vesztergom, Peter Broekmann, A. IarchukACS Catal. 2023, 13, 8169. DOI: 10.1021/acscatal.3c00716. Dataset: 10.5281/zenodo.7446294 (Zenodo).

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

    Javier Pérez-Ramírez, V. Giulimondi, S. MitchellACS Catal. 2023, 13, 2981. DOI: 10.1021/acscatal.2c05992.

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

    Javier Pérez-Ramírez, Antonio José Martín, E. Ibáñez-Alé, G. Zichittella, R. García‐Muelas, Núria López, F.L.P. Veenstra, T. ZouCell 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).

  334. Colloidal CsPbX3 nanocrystals with thin metal oxide gel coatings

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

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

    A. Loiudice, P.P. Albertini, O. Segura Lecina, P.B. Green, R. BuonsantiJ. Am. Chem. Soc. 2023, 145, 8189. DOI: 10.1021/jacs.3c01439. Dataset: 10.5281/zenodo.7707974 (Zenodo).
  336. 3

    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

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

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

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

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

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

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

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

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

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

  341. 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).

  342. Data-driven elucidation of flavor chemistry

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

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

    Clémence Corminboeuf, J.T. Blaskovits, S. Vela, Rubén LaplazaAdv. Mater. 2023, 36, 2305602. DOI: 10.1002/adma.202305602. Dataset: 10.24435/materialscloud:aa-2w (Materials Cloud).

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

    A. Kierzkowska, M. Rekhtina, M. Krödel, Y.-H. Wu, F. Donat, C.R. Müller, P.M. AbdalaSci. Adv. 2023, 9, eadg5690. DOI: 10.1126/sciadv.adg5690. Dataset: 10.5281/zenodo.7835859 (Zenodo).
  345. 3

    Design of flame-made ZnZrOX catalysts for sustainable methanol synthesis from CO2

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

  346. Designer phospholipid capping ligands for soft metal halide nanocrystals

    M. Aebli, Yesim Sahin, Viktoriia Morad, Simon C. Boehme, A. Baumketner, J. Affolter, A. Stelmakh, S. Bals, Gabriele Rainò, C.J. Kaul, I. Cherniukh, Maksym V. Kovalenko, Leon Gabriel Feld, Dmitry N. Dirin, Mariia Svyrydenko, N.J. SchrenkerNature 2023, 626, 542-548. DOI: 10.1038/s41586-023-06932-6. Dataset: 10.1038/s41586-023-06932-6 (Zenodo).

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

    A.C. Vaucher, T. Laino, O.T. SchilterDigit. Discov. 2023, 2, 728. DOI: 10.1039/d2dd00125j. Dataset: 10.24435/materialscloud:2018.0014/v1 (Materials Cloud).

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

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

  349. Direct electroreduction of carbonate to formate

    E. Ibáñez-Alé, B.S. Yeo, H. Ma, Núria López, R. Ganganahalli, Javier Pérez-RamírezJ. Am. Chem. Soc. 2023, 145, 24707. DOI: 10.1021/jacs.3c08079. Dataset: 10.19061/iochem-bd-1-265 (ioChem-BD).

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

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

  351. Dual photoredox and copper catalysis: enantioselective 1,2-amidocyanation of 1,3-dienes

    D. Forster, W. Guo, Q. Wang, J. ZhuACS Catal. 2023, 13, 7523. DOI: 10.1021/acscatal.3c01782. Dataset: 10.1021/acscatal.3c01782 (Zenodo).
  352. 2

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

    G. Zichittella, V. Giulimondi, Javier Pérez-Ramírez, Juan D. Medrano‐García, A. CerutiACS Sustain. Chem. Eng. 2023, 11, 13062. DOI: 10.1021/acssuschemeng.3c03006.

  353. Economic and environmental performance of an integrated CO2 refinery

    J. Javaloyes-Antón, Gonzalo Guillén‐Gosálbez, J.A. Caballero, I. IoannouACS Sustain. Chem. Eng. 2023, 11, 1949. DOI: 10.1021/acssuschemeng.2c06724. Dataset: 10.5281/zenodo.8271809 (Zenodo).

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

    H. Hu, A. Krause, Peter Broekmann, Y. Kong, A.V. Rudnev, Soma Vesztergom, Y.A. Hou, M. Liu, V. Kolivoška, R. ErniJ. Mater. Chem. A 2023, 11, 5083. DOI: 10.1039/D2TA06965B. Dataset: 10.5281/zenodo.7002917 (Zenodo).

  355. Efficient Tail-Aware Generative Optimization via Flow Model Fine-Tuning

    A. Krause, Xiaoyu Mo, R. De Santi, Michael M. Zavlanos, Zifan Wang, Karl H. JohanssonICML 2023.
  356. 2

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

    Soma Vesztergom, C. Battaglia, R. Zboray, A. Senocrate, Peter Broekmann, Y. Kong, V. Kolivoška, F. BernasconiChimia 2023, 77, 104. DOI: 10.2533/chimia.2023.104.
  357. 2

    Enabling direct photoelectrochemical H₂ production using alternative oxidation reactions on WO₃

    K. Sivula, N. Plainpan, R. Ketkaew, S. LuberChimia 2023, 77, 110. DOI: 10.2533/chimia.2023.110.

  358. Enantioselective total synthesis of (−)-artatrovirenol A

    R. Lavernhe, Q. Wang, P. Domke, J. ZhuJ. Am. Chem. Soc. 2023, 145, 24408. DOI: 10.1021/jacs.3c09683.
  359. 2

    Energy crisis in Europe enhances the sustainability of green chemicals

    Abhinandan Nabera, Ioan-Robert Istrate, Antonio José Martín, Javier Pérez-RamírezGreen Chem. 2023, 25, 6603. DOI: 10.1039/D3GC01053H. Dataset: 10.5281/zenodo.8246472 (Zenodo).

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

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

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

    A.C. Vaucher, A. Toniato, Philippe Schwaller, T. LainoDigit. Discov. 2023, 2, 489. DOI: 10.1039/d2dd00110a. Dataset: 10.5281/zenodo.8271015 (Zenodo).
  362. 2

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

    S.C. D'Angelo, D. Freire Ordóñez, Javier Pérez-Ramírez, Antonio José Martín, S. CoboEnergy Environ. Sci. 2023, 16, 3314. DOI: 10.1039/D2EE02683J. Dataset: 10.5281/zenodo.7675514 (Zenodo).
  363. 2

    Environmental sustainability assessment of hydrogen from waste polymers

    Cecilia Salah, S. Cobo, Gonzalo Guillén‐Gosálbez, Javier Pérez-RamírezACS Sustain. Chem. Eng. 2023, 11, 3238. DOI: 10.1021/acssuschemeng.2c05729. Dataset: 10.5281/zenodo.8248120 (Zenodo).

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

    Gonzalo Guillén‐Gosálbez, T. Weidner, V. TulusInt. J. Hydrogen Energy 2023, 48, 8310. DOI: 10.1016/j.ijhydene.2022.11.044. Dataset: 10.5281/zenodo.8246660 (Zenodo).
  365. 2

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

    Núria López, F. Krumeich, V. Giulimondi, A.H. Clark, I. Surin, A. Ruiz-Ferrando, G. Giannakakis, Javier Pérez-Ramírez, G. JeschkeNat. Commun. 2023, 14, 5557. DOI: 10.1038/s41467-023-41344-0. Datasets: 10.5281/zenodo.7855566 (Zenodo), 10.19061/iochem-bd-1-284 (ioChem-BD).
  366. 2

    Facile functionalization of carbon electrodes for efficient electroenzymatic hydrogen production

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

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

    M.M. Lehmann, M. Stenta, Philippe Schwaller, T. Laino, A.C. Vaucher, A. ToniatoChem. Mater. 2023, 35, 8806. DOI: 10.1021/acs.chemmater.3c01406.

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

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

  369. From nature to industry: Harnessing enzymes for biocatalysis

    J.C. Moore, R.J. Kazlauskas, R. Snajdrova, Rebecca M. Buller, U.T. Bornscheuer, S. LutzScience 2023, 382, eadh8615. DOI: 10.1126/science.adh8615.

  370. Genetic algorithms for the discovery of homogeneous catalysts

    Clémence Corminboeuf, A. Schoepfer, P. van Gerwen, S. Gallarati, Rubén LaplazaChimia 2023, 77, 39. DOI: 10.2533/chimia.2023.39.

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

    S. Hellweg, C. Oberschelp, S. PfisterScientific reports 2023, 13, 13708. DOI: 10.1038/s41598-023-38075-z. Dataset: 10.5281/zenodo.12719622 (Zenodo).
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    Group 10 metal allyl amidinates: A family of readily accessible and stable molecular precursors to generate supported nanoparticles

    M. Candrian, X. Zhou, Christophe Copéret, S.R. Docherty, Stephan Pollitt, Christian EhingerJACS Au 2023, 3, 2314. DOI: 10.1021/jacsau.3c00334.

  373. Halogenases for the synthesis of small molecules

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

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

    M. Troyer, B. Peng, L. Talirz, M. Reiher, T. Weymuth, A. Grofe, H. Liu, A. Panyala, K. Kowalski, C.J. Stein, D. Wecker, J.P. Unsleber, M. MörchenJ. Chem. Phys. 2023, 158, 84803. DOI: 10.1063/5.0136526. Dataset: 10.5281/zenodo.7568996 (Zenodo).

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

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

  376. Implications of Ga promotion and metal–oxide interface from tailored PtGa propane dehydrogenation catalysts supported on carbon

    Christophe Copéret, M.G. Willinger, Milivoj Plodinec, E. BrackChem. Sci. 2023, 14, 12739. DOI: 10.1039/d3sc04711c. Dataset: 10.5281/zenodo.8402733 (Zenodo).

  377. Improving enzyme fitness with machine learning

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  378. Integrated conversion of lignocellulosic biomass to bio‐based amphiphiles using a functionalization‐defunctionalization approach

    E. Amstad, J.S. Luterbacher, S. Bertella, S. Sun, M.J. Jones, G.R. Dick, G. De AngelisAngew. Chem. Int. Ed. 2023, 63, e202312823. DOI: 10.1002/anie.202312823. Dataset: 10.5281/zenodo.10161171 (Zenodo).

  379. Iron-catalyzed synthesis of α-azido α-amino esters via the alkylazidation of alkenes

    Jérôme Waser, E.M.D. Allouche, P. PalaminiOrg. Lett. 2023, 25, 6791. DOI: 10.1021/acs.orglett.3c02153. Dataset: 10.5281/zenodo.8183015 (Zenodo).

  380. Kinetic network modeling of the catalytic upgrading of biomass’s acetate fraction to aromatics

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    Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis

    A.C. Vaucher, S. Mitchell, Javier Pérez-Ramírez, T. Laino, M. SuvarnaNat. Commun. 2023, 14, 7964. DOI: 10.1038/s41467-023-43836-5. Dataset: 10.5281/zenodo.10033139 (Zenodo).
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    Lattice-stabilized chromium atoms on ceria for N2O synthesis

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  383. LibGENiE – A bioinformatic pipeline for the design of information-enriched enzyme libraries

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    A. Krause, M. Mutný, N. EmmeneggerNeurIPS 2023. DOI: 10.48550/arxiv.2311.04402.
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    Low-valent manganese atoms stabilized on ceria for nitrous oxide synthesis

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    Manganese transfer hydrogenases based on the biotin‐streptavidin technology

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

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

  388. Mixed‐metal ionothermal synthesis of metallophthalocyanine covalent organic frameworks for CO2 capture and conversion

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  390. NMR-based quantification of liquid products in CO2 electroreduction on phosphate-derived nickel catalysts

    B.S. Yeo, P. Preikschas, Antonio José Martín, Javier Pérez-RamírezCommun. Chem. 2023, 6, 147. DOI: 10.1038/s42004-023-00948-9.
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    Nature of GaOx shells grown on silica by atomic layer deposition

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

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

  393. Nickel-catalyzed direct stereoselective α-allylation of ketones with non-conjugated dienes

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

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

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  396. ODEFormer: Symbolic regression of dynamical systems with transformers

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  397. Of glasses and crystals: Mitigating the deactivation of CaO-based CO2 sorbents through calcium aluminosilicates

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  398. On the Importance of Benchmarking the Gas‐Phase Pyrolysis Reaction in the Oxidative Dehydrogenation of Propane

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  399. One-pot synthesis of functionalized bis(trifluoromethylated)benziodoxoles from iodine(i) precursors

    N.P. Ramirez, Jérôme Waser, T.M. MilzarekChem. Commun. 2023, 59, 12637. DOI: 10.1039/d3cc04525k. Dataset: 10.5281/zenodo.8390247 (Zenodo).

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

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

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  402. Photoion mass-selected threshold photoelectron spectroscopy to detect reactive intermediates in catalysis: From instrumentation and examples to peculiarities and a database

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

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

    Ali Coskun, Kyung Seob SongChimia 2023, 77, 122. DOI: 10.2533/chimia.2023.122.

  405. Quantitative description of metal center organization and interactions in single‐atom catalysts

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    Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning

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    Reaction environment design for multigram synthesis via Sonogashira coupling over heterogeneous palladium single-atom catalysts

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

    G. Jeschke, Juan D. Medrano‐García, Javier Pérez-Ramírez, Gonzalo Guillén‐Gosálbez, A. Ruiz-Ferrando, S. Mitchell, D. Faust Akl, G. Giannakakis, M. Agrachev, Olga V. SafonovaAdv. Mater. 2023, 35, 2211464. DOI: 10.1002/adma.202211464. Dataset: 10.5281/zenodo.7380519 (Zenodo).

  409. Reaction‐Induced Metal‐Metal Oxide Interactions in Pd‐In2O3/ZrO2 Catalysts Drive Selective and Stable CO2 Hydrogenation to Methanol

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  410. Reply to comment on ‘Physics-based representations for machine learning properties of chemical reactions’

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    Role and dynamics of transition metal carbides in methane coupling

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

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    Selectivity control in palladium-catalyzed CH2Br2 hydrodebromination on carbon-based materials by nuclearity and support engineering

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

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

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  417. Surface chemistry dictates the enhancement of luminescence and stability of InP QDs upon c-ALD ZnO hybrid shell growth

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  418. Sustainable materials: Production methods and end-of-life strategies

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

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  420. The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis

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  421. The mononuclear metal-binding site of Mo-nitrogenase is not required for activity

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

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

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

    C. Werlé, W. Leitner, H.H. Cramer, Clémence Corminboeuf, M.D. Wodrich, Shubhajit DasChem. Sci. 2023, 14, 2799. DOI: 10.1039/D2SC06793E. Dataset: 10.5282/zenodo.8229079 (Zenodo).
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    Toward in silico catalyst optimization

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  426. Towards circular plastics within planetary boundaries

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

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

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

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

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

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

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  433. ZrO2-Promoted Cu-Co, Cu-Fe and Co-Fe Catalysts for Higher Alcohol Synthesis

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

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

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  435. 1,3,2-Diazaphospholene-catalyzed reductive cyclizations of organohalides

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  436. cell2mol: encoding chemistry to interpret crystallographic data

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

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

  438. A collaborative journey towards the late-stage functionalization of added-value chemicals using engineered halogenases

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

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

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

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  442. Activity-based approach for selective molecular CO2 sensing

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

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  444. Algorithm-aided engineering of aliphatic halogenase WelO5* for the asymmetric late-stage functionalization of soraphens

    C. Le Chapelain, U.T. Bornscheuer, A. Lumbroso, J. Büchler, M. Voß, D. Patsch, O. Loiseleur, Rebecca M. Buller, O. Allemann, S.H. MalcaNat. Commun. 2022, 13, 371. DOI: 10.1038/s41467-022-27999-1. Dataset: 10.5281/zenodo.5665271 (Zenodo).

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

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    Assessing the environmental benefit of palladium-based single-atom heterogeneous catalysts for Sonogashira coupling

    Olga V. Safonova, S.C. D'Angelo, Javier Pérez-Ramírez, D. Faust Akl, D. Poier, Gonzalo Guillén‐Gosálbez, V. Tulus, T. Pinheiro Araújo, S. MitchellGreen Chem. 2022, 24, 6879. DOI: 10.1039/D2GC01853E. Dataset: 10.5281/zenodo.6135989 (Zenodo).

  447. Assessing the environmental potential of hydrogen from waste polyethylene

    S. Cobo, Cecilia Salah, Gonzalo Guillén‐GosálbezComput.-Aided Chem. Eng. 2022, 49, 1933. DOI: 10.1016/B978-0-323-85159-6.50322-5. Dataset: 10.5281/zenodo.8086271 (Zenodo).

  448. Assessing the persistence of chalcogen bonds in solution with neural network potentials

    F. Célerse, Rubén Laplaza, Clémence Corminboeuf, V. JuráskováJ. Chem. Phys. 2022, 156, 154112. DOI: 10.1063/5.0085153. Dataset: 10.24435/materialscloud:90-vd (Materials Cloud).

  449. Asymmetric cyclopropanation and epoxidation via a catalytically formed chiral auxiliary

    Jérôme Waser, M. PuriņšAngew. Chem. Int. Ed. 2022, 61, e202113925. DOI: 10.1002/anie.202113925. Dataset: 10.5281/zenodo.5848181 (Zenodo).

  450. Automated image analysis for single-atom detection in catalytic materials by transmission electron microscopy

    D. Faust Akl, D. Garcia-Gasulla, Q.M. Ramasse, Javier Pérez-Ramírez, S. Mitchell, F. Parés, S.M. Collins, Núria López, D.M. KepaptsoglouJ. Am. Chem. Soc. 2022, 144, 8018. DOI: 10.1021/jacs.1c12466. Dataset: 10.5281/zenodo.5931544 (Zenodo).

  451. Autonomous reaction network exploration in homogeneous and heterogeneous catalysis

    M. Reiher, M. SteinerTop. Catal. 2022, 65, 6. DOI: 10.1007/s11244-021-01543-9. Dataset: 10.5281/zenodo.6340467 (Zenodo).

  452. Bayesian symbolic learning to build analytical correlations from rigorous process simulations: application to CO2 capture technologies

    Gonzalo Guillén‐Gosálbez, V. Negri, M. Sales-Pardo, D. Vázquez Vázquez, R. GuimeràACS Omega 2022, 7, 41147. DOI: 10.1021/acsomega.2c04736. Dataset: 10.5281/zenodo.8239352 (Zenodo).

  453. Biocatalysed synthesis planning using data-driven learning

    F. Paratore, Y.G. Nana Teukam, D. Probst, M. Manica, T. Laino, A. CastrogiovanniNat. Commun. 2022, 13, 964. DOI: 10.1038/s41467-022-28536-w. Dataset: 10.5281/zenodo.6361411 (Zenodo).
  454. 2

    Catalyst: a step forward for PVC manufacture from natural gas

    A. Ceruti, G. Zichittella, Gonzalo Guillén‐Gosálbez, Javier Pérez-RamírezChem 2022, 8, 883. DOI: 10.1016/j.chempr.2022.02.012.
  455. 2

    Catalytic synergies in bimetallic Ru-Pt single-atom catalysts via speciation control

    F. Krumeich, A. Ruiz-Ferrando, Antonio José Martín, S.K. Kaiser, Núria López, V. Giulimondi, A.H. Clark, Javier Pérez-RamírezAdv. Funct. Mater. 2022, 32, 2206513. DOI: 10.1002/adfm.202206513. Datasets: 10.19061/iochem-bd-1-247 (ioChem-BD), 10.5281/zenodo.6929058 (Zenodo).

  456. Chemical looping partial oxidation of methane: reducing carbon deposition through alloying

    C.R. Müller, F. DonatEnergy Fuels 2022, 36, 9780. DOI: 10.1021/acs.energyfuels.2c01345. Dataset: 10.1021/acs.energyfuels.2c01345 (Zenodo).

  457. Chlorination of arenes via the degradation of toxic chlorophenols

    M. Liu, Paul J. Dyson, X. YangProc. Natl. Acad. Sci. U. S. A. 2022, 119, e2122425119. DOI: 10.1073/pnas.2122425119. Dataset: 10.5281/zenodo.8246384 (Zenodo).

  458. Colloidal-ALD-grown hybrid shells nucleate via a ligand–precursor complex

    R. Buonsanti, A. Loiudice, A. Venkatesh, O. Segura Lecina, S. Björgvinsdóttir, L. Emsley, M.A. Hope, K. RossiJ. Am. Chem. Soc. 2022, 144, 3998. DOI: 10.1021/jacs.1c12538. Dataset: 10.5281/zenodo.6193067 (Zenodo).

  459. Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

    Clémence Corminboeuf, Rubén Laplaza, Shubhajit Das, M.D. WodrichNat. Protoc. 2022, 17, 2550. DOI: 10.1038/s41596-022-00726-2. Dataset: 10.5281/zenodo.8229210 (Zenodo).

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

    V. Giulimondi, Antonio José Martín, S.K. Kaiser, A.H. Clark, S. BücheleSmall 2022, 18, 2200224. DOI: 10.1002/smll.202200224. Dataset: 10.5281/zenodo.6325285 (Zenodo).

  461. Copper phosphonate lamella intermediates control the shape of colloidal copper nanocrystals

    J. Vavra, D.C. Stoian, L. Castilla Amorós, R. Buonsanti, J.R. Pankhurst, V. Mantella, P.P. AlbertiniJ. Am. Chem. Soc. 2022, 144, 12261. DOI: 10.1021/jacs.2c03489. Dataset: 10.5281/zenodo.6362954 (Zenodo).

  462. Cracks as efficient tools to mitigate flooding in gas diffusion electrodes used for the electrochemical reduction of carbon dioxide

    Y.A. Hou, Y. Kong, M.d.J. Gálvez‐Vázquez, Peter Broekmann, M. Liu, V. Kolivoška, Soma Vesztergom, I. Montiel, H. HuSmall Methods 2022, 6, 2200369. DOI: 10.1002/smtd.202200369. Dataset: 10.5281/zenodo.6421142 (Zenodo).

  463. Cyclopentadienone iron complex-catalyzed hydrogenation of ketones: an operando spectrometric study using pressurized sample infusion-electrospray ionization-mass spectrometry

    A. Bütikofer, P. ChenOrganometallics 2022, 41, 2349. DOI: 10.1021/acs.organomet.2c00341. Dataset: 10.5281/zenodo.8099440 (Zenodo).

  464. Deciphering the structure of heterogeneous catalysts across scales using pair distribution function analysis

    C.R. Müller, P.M. AbdalaTrends Chem. 2022, 4, 807. DOI: 10.1016/j.trechm.2022.06.006.

  465. DeepCV: A deep learning framework for blind search of collective variables in expanded configurational space

    S. Luber, R. KetkaewJ. Chem. Inf. Model. 2022, 62, 6352. DOI: 10.1021/acs.jcim.2c00883. Dataset: 10.5281/zenodo.8141955 (Zenodo).

  466. Derivative voltammetry: a simple tool to probe reaction selectivity in photoelectrochemical cells

    K. Sivula, N. Plainpan, F. BoudoireSustainable Energy Fuels 2022, 6, 3926. DOI: 10.1039/D2SE00692H.

  467. Designing physics-based reaction representations

    R. Fabregat I De Aguilar-Amat, Clémence Corminboeuf, A. Fabrizio, P. van GerwenNeurIPS 2022, 3, 45005.
  468. 2

    Droplet-Based Microfluidics Platform for the Synthesis of Single-Atom Heterogeneous Catalysts

    D. Faust Akl, T. Moragues, Javier Pérez-Ramírez, A. deMello, S. MitchellSmall Struct. 2022, 4, 2200284. DOI: 10.1002/sstr.202200284. Dataset: 10.5281/zenodo.7107186 (Zenodo).

  469. Economic and environmental barriers of CO2-based Fischer–Tropsch electro-diesel

    Juan D. Medrano‐García, Gonzalo Guillén‐Gosálbez, M.A. CharalambousACS Sustain. Chem. Eng. 2022, 10, 11751. DOI: 10.1021/acssuschemeng.2c01983. Dataset: 10.5281/zenodo.8036937 (Zenodo).
  470. 2

    Effects of surface wettability on (001)-WO and (100)-WSe: a spin-polarized DFT-MD study

    S. Luber, R. Ketkaew, K. Sivula, F. CreazzoAppl. Surf. Sci. 2022, 601, 154203. DOI: 10.1016/j.apsusc.2022.154203. Dataset: 10.5281/zenodo.8143365 (Zenodo).

  471. Electronic regulation of nickel single atoms by confined nickel nanoparticles for energy-efficient CO2 electroreduction

    A. Schueler, A. Krammer, C. Jia, S.C. Smith, C. Zhao, Q. Sun, W. Ren, X. Tan, J. Qu, X. HuAngew. Chem. Int. Ed. 2022, 61, e202203335. DOI: 10.1002/anie.202203335. Dataset: 10.1002/anie.202203335 (Zenodo).

  472. Elucidating the transition between CO2 physisorption and chemisorption in 1,2,4-triazolate ionic liquids at a molecular level.

    Paul J. Dyson, X. Yang, X. HuChem. Eng. J. 2022, 435, 134956. DOI: 10.1016/j.cej.2022.134956. Dataset: 10.5281/zenodo.6259193 (Zenodo).
  473. 4

    Elucidation of metal local environments in single-atom catalysts based on carbon nitrides

    Christophe Copéret, E. Willinger, S. Mitchell, C.R. Müller, S.M. Collins, S. Büchele, A. Ruiz-Ferrando, Núria López, Z. Chen, Olga V. Safonova, A. Yakimov, Javier Pérez-Ramírez, D.M. Kepaptsoglou, Q.M. RamasseSmall 2022, 18, 2202080. DOI: 10.1002/smll.202202080.
  474. 3

    Elucidation of radical- and oxygenate-driven paths in zeolite-catalysed conversion of methanol and methyl chloride to hydrocarbons

    A. Bodi, G. Jeschke, A. Cesarini, S.P. Schmid, M. Agrachev, Javier Pérez-Ramírez, G. Zichittella, Z. Pan, S. MitchellNat. Catal. 2022, 5, 605. DOI: 10.1038/s41929-022-00808-0. Dataset: 10.5281/zenodo.6547649 (Zenodo).

  475. Enantioselective tail-to-head terpene cyclizations by optically active hexameric resorcin[4]arene capsule derivatives

    D. Sokolova, G. PicciniAngew. Chem. Int. Ed. 2022, 61, e202203384. DOI: 10.1002/anie.202203384.

  476. Energy systems modeling and optimization for absolute environmental sustainability: current landscape and opportunities

    T. Weidner, Gonzalo Guillén‐Gosálbez, Á. Galán-Martín, M. RybergComput. Chem. Eng. 2022, 164, 107883. DOI: 10.1016/j.compchemeng.2022.107883.

  477. Enzymatic and microbial electrochemistry: approaches and methods

    S. Sahin, S. Webb, G. Bedendi, P. Maroni, M. Grattieri, L.D.d.M. Torquato, C. Cadoux, A. Kulkarni, R.D. MiltonACS Meas. Sci. Au 2022, 2, 517. DOI: 10.1021/acsmeasuresciau.2c00042.

  478. Enzyme engineering enables inversion of substrate stereopreference of the halogenase WelO5*

    E. Sager, R. Snajdrova, D. Schaub, M. Ligibel, S. Hüppi, T. Hayashi, Rebecca M. Buller, K. Schroer, M. VoßChemCatChem 2022, 14, e202201115. DOI: 10.1002/cctc.202201115. Dataset: 10.2210/pdb8ACV/pdb (PDB).

  479. Evaluation of the potential use of e-fuels in the European aviation sector: a comprehensive economic and environmental assessment including externalities

    C. BunneSustainable Energy Fuels 2022, 6, 4749. DOI: 10.1039/D2SE00757F. Dataset: 10.5281/zenodo.8271785 (Zenodo).

  480. Evolving enzymatic electrochemistry with rare or unnatural amino acids

    S. Sahin, R.D. MiltonCurr. Opin. Electrochem. 2022, 35, 101102. DOI: 10.1016/j.coelec.2022.101102.

  481. Experimental design for linear functionals in reproducing kernel Hilbert spaces

    A. Krause, M. MutnýFluid Phase Equilib. 2022. DOI: 10.48550/arXiv.2205.13627.

  482. Exploring photoredox-catalyzed (re)functionalizations with core-modified benziodoxolones

    F. Le Vaillant, Jérôme Waser, S.G.E. AmosHelv. Chim. Acta 2022, 106, e202200161. DOI: 10.1002/hlca.202200161. Dataset: 10.5281/zenodo.8178921 (Zenodo).
  483. 3

    Flame spray pyrolysis as a synthesis platform to assess metal promotion in In2O3‐catalyzed CO2 hydrogenation

    K.M. Engel, Olga V. Safonova, D. Faust Akl, F. Krumeich, Javier Pérez-Ramírez, J. Morales‐Vidal, T. Zou, Robert N. Grass, R. García‐Muelas, T. Pinheiro Araújo, Núria López, P.O. Willi, C. MondelliAdv. Energy Mater. 2022, 12, 2103707. DOI: 10.1002/aenm.202103707. Dataset: 10.19061/iochem-bd-1-219 (ioChem-BD).
  484. 4

    Flame-made ternary Pd-In2O3-ZrO2 catalyst with enhanced oxygen vacancy generation for CO2 hydrogenation to methanol

    Olga V. Safonova, Wendelin J. Stark, G. Jeschke, K.M. Engel, C. Mondelli, P.O. Willi, M. Agrachev, S. Mitchell, T. Pinheiro Araújo, Javier Pérez-Ramírez, Robert N. GrassNat. Commun. 2022, 13, 5610. DOI: 10.1038/s41467-022-33391-w. Dataset: 10.5281/zenodo.6511235 (Zenodo).

  485. From ethene to propene (ETP) on tailored silica–alumina supports with isolated Ni(II) sites: uncovering the importance of surface nickel aluminate sites and the carbon-pool mechanism

    Christophe Copéret, S.R. Docherty, C.R. Müller, A. Fedorov, P.M. Abdala, C. Zixuan, I.B. Moroz, A. Kierzkowska, P. FlorianCatal. Sci. Technol. 2022, 12, 5861. DOI: 10.1039/D2CY01272C. Dataset: 10.1039/d2cy01272c (Zenodo).

  486. From non-edible biomass to performance thermoplastics with sustainable end-of-life

    J.S. Luterbacher, L.P. MankerChimia 2022, 76, 864. DOI: 10.2533/chimia.2022.864.

  487. Generalizing performance equations in heterogeneous catalysis from hybrid data and statistical learning

    Javier Pérez-Ramírez, A. Sabadell-Rendón, Núria López, S. Pablo-García, S. Morandi, A.J. SaadunACS Catal. 2022, 12, 1581. DOI: 10.1021/acscatal.1c04345. Datasets: 10.19061/iochem-bd-1-228 (ioChem-BD), 10.19061/iochem-bd-1-152 (ioChem-BD), 10.19061/iochem-bd-1-150 (ioChem-BD).

  488. Genetic optimization of homogeneous catalysts

    Rubén Laplaza, S. Gallarati, Clémence CorminboeufChem.: Methods 2022, 2, e202100107. DOI: 10.1002/cmtd.202100107. Datasets: 10.24435/materialscloud:fz-sw (Materials Cloud), 10.5281/zenodo.6380116 (Zenodo).

  489. Grand challenges on accelerating discovery in catalysis

    A.C. Vaucher, T. LainoCatal. Today 2022, 387, 140. DOI: 10.1016/j.cattod.2021.10.001.

  490. Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity

    Clémence Corminboeuf, Rubén Laplaza, S. GallaratiOrg. Chem. Front. 2022, 9, 4041. DOI: 10.1039/D2QO00550F. Dataset: 10.5281/zenodo.8027419 (Zenodo).

  491. Highly selective oxidative dehydrogenation of ethane to ethylene via chemical looping with oxygen uncoupling through structural engineering of the oxygen carrier

    G. Luongo, C.R. Müller, A. Landuyt, E. Willinger, F. Donat, A.H. BorkAdv. Energy Mater. 2022, 12, 2200405. DOI: 10.1002/aenm.202200405. Dataset: 10.1002/aenm.202200405 (Zenodo).

  492. Identifying descriptors for promoted rhodium-based catalysts for higher alcohol synthesis via machine learning

    M. Suvarna, P. Preikschas, Javier Pérez-RamírezACS Catal. 2022, 12, 15373. DOI: 10.1021/acscatal.2c04349.

  493. Importance of substrate pore size and wetting behavior in gas diffusion electrodes for CO2 reduction

    F. Bernasconi, C. Battaglia, A. Senocrate, K. Kraft, D. Rentsch, M. Trottmann, D. BleinerACS Appl. Energy Mater. 2022, 5, 14504. DOI: 10.1021/acsaem.2c03054. Dataset: 10.5281/zenodo.8228241 (Zenodo).

  494. Improving the lifetime of hybrid CoPc@MWCNT catalysts for selective electrochemical CO2-to-CO conversion

    H. Hu, R. Erni, Peter Broekmann, M.d.J. Gálvez‐Vázquez, C. Sun, N. Lüdi, M. Liu, Y.A. Hou, M. Liechti, A.V. Rudnev, Y. KongJ. Catal. 2022, 407, 198. DOI: 10.1016/j.jcat.2022.02.001. Datasets: 10.17632/9jvgfbcm2j.1 (Mendeley Data), 10.5281/zenodo.6381537 (Zenodo).

  495. Independent SE(3)-equivariant models for end-to-end rigid protein docking

    Y. Bian, X. Huang, A. Krause, C. Bunne, O.-E. Ganea, T. Jaakkola, R. BarzilayFluid Phase Equilib. 2022, 10. DOI: 10.48550/arXiv.2111.07786. Dataset: octavian-ganea/equidock_public (GitHub).

  496. Ketenes in the induction of the methanol-to-olefins process

    A. Bodi, P. Hemberger, X. Wu, X. Zhou, Z. Pan, Z. ZhangAngew. Chem. Int. Ed. 2022, 61, e202207777. DOI: 10.1002/anie.202207777. Dataset: 10.16907/4cb6c13f-9bd9-48be-8288-728b038f2b58 (PSI).

  497. Long-chain hydrocarbons by CO2 electroreduction using polarized nickel catalysts

    F. Dattila, Javier Pérez-Ramírez, B.S. Yeo, S. Xi, Y. Zhou, Antonio José MartínNat. Catal. 2022, 5, 545. DOI: 10.1038/s41929-022-00803-5. Datasets: 10.19061/iochem-bd-1-200 (ioChem-BD), 10.5281/zenodo.6331376 (Zenodo).
  498. 4

    Machine intelligence for chemical reaction space

    Clémence Corminboeuf, Rubén Laplaza, A. Krause, T. Laino, C. Bunne, A.C. Vaucher, Philippe SchwallerWiley Interdiscip. Rev.: Comput. Mol. Sci. 2022, 12, e1604. DOI: 10.1002/wcms.1604.

  499. Machine learning-assisted discovery of hidden states in expanded free energy space

    F. Creazzo, R. Ketkaew, S. LuberJ. Phys. Chem. Lett. 2022, 13, 1797. DOI: 10.1021/acs.jpclett.1c04004. Dataset: 10.5281/zenodo.8143400 (Zenodo).

  500. Mapping active site geometry to activity in immobilized frustrated Lewis pair catalysts

    Rubén Laplaza, J.T. Blaskovits, Clémence Corminboeuf, Shubhajit DasAngew. Chem. Int. Ed. 2022, 61, e202202727. DOI: 10.1002/anie.202202727. Dataset: 10.5281/zenodo.6451293 (Zenodo).
  501. 2

    Mapping catalyst-solvent interplay in competing carboamination/cyclopropanation reactions

    Nicolai Cramer, Clémence Corminboeuf, Ł. Woźniak, S. Gallarati, M.D. Wodrich, M. ChangChem. - Eur. J. 2022, 28, e202200399. DOI: 10.1002/chem.202200399. Dataset: 10.5281/zenodo.8027571 (Zenodo).

  502. Mechanistic classification and benchmarking of polyolefin depolymerization over silica-alumina-based catalysts

    A. van Muyden, J.R. Carullo, W.-T. Lee, Paul J. Dyson, F. Bobbink, M.D. MensiNat. Commun. 2022, 13, 4850. DOI: 10.1038/s41467-022-32563-y. Dataset: 10.5281/zenodo.8273259 (Zenodo).

  503. Mechanistic routes toward C3 products in copper-catalysed CO2 electroreduction

    B.S. Yeo, R. García‐Muelas, F.L.P. Veenstra, Javier Pérez-Ramírez, Núria López, L.R.L. Ting, Antonio José Martín, F. Dattila, S.P. García CarrilloCatal. Sci. Technol. 2022, 12, 409. DOI: 10.1039/D1CY01423D. Dataset: 10.19061/iochem-bd-1-175 (ioChem-BD).

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

    R. Fabregat I De Aguilar-Amat, M. Haeberle, Clémence Corminboeuf, P. van GerwenMach. Learn.: Sci. Technol. 2022, 3, 35015. DOI: 10.1088/2632-2153/ac8e4f. Dataset: 10.5281/zenodo.8229209 (Zenodo).
  505. 2

    Migrative carbofluorination of saturated amides enabled by Pd-based dyotropic rearrangement

    Q. Wang, S. Gallarati, H. Wu, J. Zhu, Clémence CorminboeufJ. Am. Chem. Soc. 2022, 144, 14047. DOI: 10.1021/jacs.2c06578. Dataset: 10.1021/jacs.2c06578 (Zenodo).
  506. 2

    Modular synthesis of benzocyclobutenes via Pd(II)-catalyzed oxidative [2+2] annulation of arylboronic acids with alkenes

    S. Gallarati, T. Fujii, Q. Wang, Clémence Corminboeuf, J. ZhuJ. Am. Chem. Soc. 2022, 144, 8920. DOI: 10.1021/jacs.2c03565.
  507. 2

    Modulating electric field distribution by alkali cations for CO2 electroreduction in strongly acidic medium

    W. Ni, J. Gu, X. Hu, W. Ren, S. Liu, S. HaussenerNat. Catal. 2022, 5, 268. DOI: 10.1038/s41929-022-00761-y. Dataset: 10.5281/zenodo.5751314 (Zenodo).

  508. Multi-scale representation learning on proteins

    A. Krause, C. Bunne, V.R. SomnathNeurIPS 2022. DOI: 10.48550/arxiv.2204.02337.

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

    T. Huthwelker, A. Armutlulu, N.S. Yüzbasi, P.M. AbdalaJ. Mater. Chem. A 2022, 10, 10692. DOI: 10.1039/d1ta10507h. Dataset: 10.1039/D1TA10507H (Zenodo).

  510. Navigating within the safe operating space with carbon capture on-board

    Gonzalo Guillén‐Gosálbez, M.A. Charalambous, Juan D. Medrano‐García, V. NegriACS Sustain. Chem. Eng. 2022, 10, 17134. DOI: 10.1021/acssuschemeng.2c04627. Dataset: 10.5281/zenodo.8246816 (Zenodo).

  511. Nitrogenase loosens its belt to fix dinitrogen

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

  512. Novel Ni foam catalysts for sustainable nitrate to ammonia electroreduction

    Peter Broekmann, A. Dutta, A. IarchukJ. Hazard. Mater. 2022, 439, 129504. DOI: 10.1016/j.jhazmat.2022.129504. Dataset: 10.5281/zenodo.6659731 (Zenodo).

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

    Clémence Corminboeuf, S. Vela, Rubén Laplaza, A. Fabrizio, S. Gallarati, P. van GerwenChem. Sci. 2022, 13, 13782. DOI: 10.1039/D2SC04251G. Dataset: 10.24435/materialscloud:v4-sn (Materials Cloud).

  514. Onset and dynamics of avalanches in a rotating cylinder: From experimental data to a geometric model

    S. Pinzello, B.J. Leistner, C.R. Müller, E. Cano-Pleite, C. McLarenPhysical review. E 2022, 106, 054902. DOI: 10.1103/physreve.106.054902.

  515. Oxidase-type C-H/C-H coupling using an isoquinoline-derived organic photocatalyst

    X. Hu, L. Zhang, O.S. WengerAngew. Chem. Int. Ed. 2022, 61, e202202649. DOI: 10.1002/anie.202202649. Dataset: 10.5281/zenodo.6325397 (Zenodo).

  516. Palladium-catalyzed trans-hydroalkoxylation: counterintuitive use of an aryl iodide additive to promote C–H bond formation

    A. Das, L. Buzzetti, Jérôme Waser, M. PuriņšACS Catal. 2022, 12, 7565. DOI: 10.1021/acscatal.2c01809. Dataset: 10.5281/zenodo.6634788 (Zenodo).

  517. Pd(II)-catalyzed aminoacetoxylation of alkenes via tether formation

    S. Nicolai, T. Rossolini, Jérôme Waser, A. DasOrg. Lett. 2022, 24, 5068. DOI: 10.1021/acs.orglett.2c01838. Dataset: 10.5281/zenodo.6786359 (Zenodo).

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

    Bill Morandi, M.A. Rivero-Crespo, L. Schlemper, G. Toupalas, G. ThomannACS Catal. 2022, 12, 8147. DOI: 10.1021/acscatal.2c01858. Dataset: 10.1021/acscatal.2c01858 (Zenodo).

  519. Pd-catalyzed functionalization of alkenes and alkynes using removable tethers

    A. DasTetrahedron 2022, 128, 133135. DOI: 10.1016/j.tet.2022.133135.
  520. 2

    Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination

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

  521. Photo-electrochemical conversion of CO2 under concentrated sunlight enables combination of high reaction rate and efficiency

    C. Janáky, M. Patel, S. Suter, E. Boutin, E. Kecsenovity, S. HaussenerAdv. Energy Mater. 2022, 12, 2200585. DOI: 10.1002/aenm.202200585.

  522. Photoionization reveals catalytic mechanisms

    P. Hemberger, Javier Pérez-Ramírez, A. BodiNat. Catal. 2022, 5, 850. DOI: 10.1038/s41929-022-00847-7.

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

    Clémence Corminboeuf, P. van Gerwen, M.D. Wodrich, A. FabrizioMach. Learn.: Sci. Technol. 2022, 3, 45005. DOI: 10.1088/2632-2153/ac8f1a. Dataset: 10.5281/zenodo.7274529 (Zenodo).

  524. Planetary boundaries analysis of Fischer-Tropsch Diesel for decarbonizing heavy-duty transport

    M.A. Charalambous, Gonzalo Guillén‐Gosálbez, Juan D. Medrano‐GarcíaComput.-Aided Chem. Eng. 2022, 49, 1969. DOI: 10.1016/B978-0-323-85159-6.50328-6. Dataset: 10.5281/zenodo.8085800 (Zenodo).

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

    Ali Coskun, Kyung Seob Song, Patrick W. FritzChem. Soc. Rev. 2022, 51, 9831. DOI: 10.1039/D2CS00727D.
  526. 3

    Porous polyisothiocyanurates for selective palladium recovery and heterogeneous catalysis

    S.N. Talapaneni, A.H. Clark, Kyung Seob Song, Timur Ashirov, Ali Coskun, A. Yakimov, Maarten NachtegaalChem 2022, 8, 2043. DOI: 10.1016/j.chempr.2022.05.009. Dataset: 10.5281/zenodo.6589973 (Zenodo).

  527. Post‐assembly modification of protein cages by Ubc9‐mediated lysine acylation

    J.W. Bode, M.D. Levasseur, R. Hofmann, S. Hehn, M. Thanaburakorn, D. Hilvert, T.G.W. EdwardsonChemBioChem 2022, 23, e202200332. DOI: 10.1002/cbic.202200332.

  528. Prospects of MgO-based sorbents for CO2 capture applications at high temperatures

    F. Donat, C.R. MüllerCurr. Opin. Green Sustainable Chem. 2022, 36, 100645. DOI: 10.1016/j.cogsc.2022.100645.
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    Redispersion strategy for high-loading carbon-supported metal catalysts with controlled nuclearity

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

  530. Regionalized life cycle assessment of present and future lithium production for Li-ion batteries

    C. Oberschelp, S. PfisterResour., Conserv. Recycl. 2022, 187, 106611. DOI: 10.1016/j.resconrec.2022.106611. Dataset: 10.5281/zenodo.8228815 (Zenodo).

  531. SELFIES and the future of molecular string representations

    K. Rajan, B. Smit, A.D. White, R. Yu, A. Wang, A. Frei, F. Strieth-Kalthoff, A. Nigam, Philippe Schwaller, N. Carson, S. Barthel, S.M. Moosavi, G. Tom, A. Aspuru-Guzik, N.C. Frey, A. Young, J.M. Nápoles-Duarte, C. Sun, U. Schatzschneider, K.M. Jablonka, T. Gaudin, R.F. Lameiro, D. Lemm, P. Friederich, M. Krenn, R. Pollice, A.A. Gayle, M. Skreta, G. Falk von Rudorff, A. Lo, Q. AiPatterns 2022, 3, 100588. DOI: 10.1016/j.patter.2022.100588.

  532. Shaping copper nanocatalysts to steer selectivity in the electrochemical CO2 reduction reaction

    R. Buonsanti, K. RossiAcc. Chem. Res. 2022, 55, 629. DOI: 10.1021/acs.accounts.1c00673.

  533. Single-atom heterogeneous catalysts for sustainable organic synthesis

    Javier Pérez-Ramírez, G. Giannakakis, S. MitchellTrends Chem. 2022, 4, 264. DOI: 10.1016/j.trechm.2022.01.008.

  534. Site-specific protein ubiquitylation using an engineered, chimeric E1 activating enzyme and E2 SUMO conjugating enzyme Ubc9

    J.W. Bode, G. Akimoto, A.P. FernandesACS Cent. Sci. 2022, 8, 275. DOI: 10.1021/acscentsci.1c01490. Dataset: 10.5281/zenodo.8074143 (Zenodo).

  535. Size-dependent structural alterations in Ag nanoparticles during CO2 electrolysis in a gas-fed zero-gap electrolyzer

    A.V. Rudnev, I. Montiel, Y.A. Hou, M. Liu, Y. Kong, Peter Broekmann, H. HuChemElectroChem 2022, 9, e202200615. DOI: 10.1002/celc.202200615. Dataset: 10.5281/zenodo.6840454 (Zenodo).

  536. Social life cycle assessment of green methanol and benchmarking against conventional fossil methanol

    M. Martín-Gamboa, R. Calvo-Serrano, Gonzalo Guillén‐Gosálbez, Á. Galán-Martín, D. IribarrenSci. Total Environ. 2022, 824, 153840. DOI: 10.1016/j.scitotenv.2022.153840. Dataset: 10.5281/zenodo.8074911 (Zenodo).

  537. Solid-state NMR spectra of protons and quadrupolar nuclei at 28.2 T: resolving signatures of surface sites with fast magic angle spinning

    A.B. Barnes, S. Björgvinsdóttir, D. Gioffrè, Christophe Copéret, M.D. Korzyński, Z.J. Berkson, A. YakimovJACS Au 2022, 2, 2460. DOI: 10.1021/jacsau.2c00510. Dataset: 10.5281/zenodo.8315184 (Zenodo).

  538. Supervised training of conditional Monge maps

    M. Cuturi, C. Bunne, A. KrauseFluid Phase Equilib. 2022. DOI: 10.48550/arXiv.2206.14262.
  539. 2

    Surface intermediates in In-based ZrO2-supported catalysts for hydrogenation of CO2 to methanol

    Christophe Copéret, C.R. Müller, S.R. Docherty, A.I. Serykh, D. Mance, N.S. Bushkov, A. Fedorov, P.M. Abdala, A. TsoukalouJ. Phys. Chem. C 2022, 126, 1793. DOI: 10.1021/acs.jpcc.1c08814. Dataset: 10.5281/zenodo.6350245 (Zenodo).

  540. Sustainable polyesters via direct functionalization of lignocellulosic sugars

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

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

    C. Fung, J. Zhu, Q. WangNat. Commun. 2022, 13, 3481. DOI: 10.1038/s41467-022-31000-4. Dataset: 10.1038/s41467-022-31000-4 (Zenodo).
  542. 2

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

    M.D. Wodrich, Clémence Corminboeuf, J.-G. Sobez, M. Reiher, Rubén LaplazaChem. Sci. 2022, 13, 6858. DOI: 10.1039/D2SC01714H. Dataset: 10.5281/zenodo.8026917 (Zenodo).

  543. The Schrödinger Bridge between Gaussian Measures has a Closed Form

    A. Krause, C. Bunne, M. Cuturi, Y.-P. HsiehFluid Phase Equilib. 2022. DOI: 10.48550/arXiv.2202.05722.

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

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

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

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

  546. Tracking high-valent surface iron species in the oxygen evolution reaction on cobalt iron (oxy)hydroxides

    A. Moysiadou, S. Lee, Y.-C. Chu, X. Hu, H.M. ChenEnergy Environ. Sci. 2022, 15, 206. DOI: 10.1039/D1EE02999A. Dataset: 10.5281/zenodo.5723297 (Zenodo).

  547. Two-carbon ring expansion of cyclobutanols to cyclohexenones enabled by indole radical cation intermediate: development and application to a total synthesis of uleine

    Q. Wang, J. Zhu, A. LeclairACS Catal. 2022, 12, 1209. DOI: 10.1021/acscatal.1c05621.

  548. Unifying views on catalyst deactivation

    C. Mondelli, Antonio José Martín, S. Mitchell, Javier Pérez-Ramírez, S. JaydevNat. Catal. 2022, 5, 854. DOI: 10.1038/s41929-022-00842-y.

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

    Soma Vesztergom, Peter Broekmann, V. Kolivoška, Y. Kong, M. Liu, H. Hu, Y.A. HouJ. Catal. 2022, 408, 1. DOI: 10.1016/j.jcat.2022.02.014. Dataset: 10.5281/zenodo.6037503 (Zenodo).

  550. Well-defined copper-based nanocatalysts for selective electrochemical reduction of CO2 to C2 products

    K. Rossi, L. Zaza, R. BuonsantiACS Energy Lett. 2022, 7, 1284. DOI: 10.1021/acsenergylett.2c00035.

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

    S. Vollenweider, U.T. Bornscheuer, N. Aeberli, R. Berweger, E. Eichhorn, D. Patsch, S. Hüppi, Rebecca M. Buller, F. Voirol, M. Eichenberger, L. Hortencio, S. Dossenbach, F. FlachsmannAngew. Chem. Int. Ed. 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

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

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

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

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

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

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

    H. Bonchev, Javier Pérez-Ramírez, S. Mitchell, A.J. SaadunChemCatChem 2021, 14, e202101494. DOI: 10.1002/cctc.202101494.

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

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

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

    Nicolai Cramer, A.G. HerraizACS Catal. 2021, 11, 11938. DOI: 10.1021/acscatal.1c03153. Dataset: 10.1021/acscatal.1c03153 (Zenodo).

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

    Nicolai Cramer, K. Ozols, S. OnoderaAngew. Chem. Int. Ed. 2021, 60, 655. DOI: 10.1002/anie.202011140. Dataset: 10.1002/anie.202011140 (Zenodo).

  559. Continuous hydrogenolysis of acetal-stabilized lignin in flow

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

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

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

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

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

  562. Deciphering metal–oxide and metal–metal interplay via surface organometallic chemistry: a case study with CO2 hydrogenation to methanol

    Christophe Copéret, S.R. DochertyJ. Am. Chem. Soc. 2021, 143, 6767. DOI: 10.1021/jacs.1c02555.

  563. Diaryl ether formation merging photoredox and nickel catalysis

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

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

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

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

    Jérôme Waser, S.G.E. Amos, F. Le Vaillant, Diana CavalliAngew. Chem. Int. Ed. 2021, 60, 23827. DOI: 10.1002/anie.202110257. Dataset: 10.5281/zenodo.5205584 (Zenodo).

  566. 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.

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

    J. Behaghel de Bueren, A.I. Benítez‐Mateos, Francesca Paradisi, S. Bertella, J.S. LuterbacherChemSusChem 2021, 14, 3198. DOI: 10.1002/cssc.202100926.

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

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

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

    F. Calle-Vallejo, P. Iyengar, M.J. Kolb, R. Buonsanti, J.R. PankhurstACS Catal. 2021, 11, 4456. DOI: 10.1021/acscatal.1c00420.

  570. Elucidating the structure-dependent selectivity of CuZn towards methane and ethanol in CO2 electroreduction using tailored Cu/ZnO precatalysts

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

  571. Ethane-based catalytic process for vinyl chloride manufacture

    Javier Pérez-Ramírez, G. ZichittellaAngew. Chem. 2021, 133, 24291. DOI: 10.1002/ange.202105851.

  572. Expansive quantum mechanical exploration of chemical reaction paths

    M. Reiher, S. Grimmel, T. Weymuth, M. Steiner, A. BaiardiAcc. Chem. Res. 2021, 55, 35. DOI: 10.1021/acs.accounts.1c00472.

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

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

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

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

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

    Philippe Schwaller, J.-L. Reymond, B. Hoover, T. Laino, H. StrobeltSci. Adv. 2021, 7, eabe4166. DOI: 10.1126/sciadv.abe4166.

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

    S. Hellweg, Z. WangACS Sustain. Chem. Eng. 2021, 9, 6939. DOI: 10.1021/acssuschemeng.1c00243.

  577. Guidelines for performing lignin-first biorefining

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

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

    S. Yakunin, Maksym V. Kovalenko, Viktoriia Morad, Simon C. Boehme, I. Shorubalko, M.J. Grotevent, B. Benin, Y. ShynkarenkoAdv. Mater. 2021, 33, 2007355. DOI: 10.1002/adma.202007355.

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

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

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

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

  581. Learning single-cell perturbation responses using neural optimal transport

    G. Gut, J. Sarabia del Castillo, L. Pelkmans, C. Bunne, S.G. Stark, A. Krause, G. Rätsch, K.-V. LehmannbioRxiv 2021. DOI: 10.1101/2021.12.15.472775.

  582. Ligand locking on quantum dot surfaces via a mild reactive surface treatment

    O. Segura Lecina, J.M. Luther, R. Buonsanti, A. Loiudice, A. BornetJ. Am. Chem. Soc. 2021, 143, 13418. DOI: 10.1021/jacs.1c06777.

  583. Mapping the space of chemical reactions using attention-based neural networks

    D. Probst, J.-L. Reymond, V.H. Nair, T. Laino, A.C. Vaucher, D. KreutterNat. Mach. Intell. 2021, 3, 144. DOI: 10.1038/s42256-020-00284-w. Dataset: rxnfp (GitHub).

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

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

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

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

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

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

  587. Multi-scale representation learning on proteins

    A. Krause, V.R. Somnath, C. BunneFluid Phase Equilib. 2021. DOI: 10.48550/arXiv.2204.02337. Dataset: 10.5281/zenodo.8102783 (Zenodo).

  588. No-regret algorithms for capturing events in Poisson point processes

    A. Krause, M. MutnýProc. Mach. Learn. Res. 2021, 139, 7894.

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

    Soma Vesztergom, S. Kitayaporn, V. Grozovski, M.d.J. Gálvez‐Vázquez, E. Karst, Peter Broekmann, Pavel Moreno-GarcíaJ. Electrochem. Soc. 2021, 168, 72504. DOI: 10.1149/1945-7111/ac1212. Dataset: 10.5281/zenodo.8147183 (Zenodo).

  590. Peering into buried interfaces with X-rays and electrons to unveil MgCO3 formation during CO2 capture in molten salt-promoted MgO

    E. Willinger, P. Castro-Fernández, P.M. Abdala, A.H. Bork, C.R. Müller, M. Rekhtina, J. DrnecProc. Natl. Acad. Sci. U. S. A. 2021, 118, e2103971118. DOI: 10.1073/pnas.2103971118. Dataset: 10.5281/zenodo.7934294 (Zenodo).

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

    F. Krieg, Maksym V. Kovalenko, Gabriele Rainò, Y. Shynkarenko, Leon Gabriel FeldAdv. Opt. Mater. 2021, 9, 2100620. DOI: 10.1002/adom.202100620. Dataset: 10.5281/zenodo.4772469 (Zenodo).

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

    X. Yi, R. Mao, X. HuAngew. Chem. Int. Ed. 2021, 60, 23557. DOI: 10.1002/anie.202108465.

  593. Photoredox catalytic three-component amidoazidation of 1,3-dienes

    J. Zhu, W. Guo, D. Forster, Q. WangACS Catal. 2021, 11, 10871. DOI: 10.1021/acscatal.1c03545.
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    Planetary boundaries analysis of low-carbon ammonia production routes

    Gonzalo Guillén‐Gosálbez, S.C. D'Angelo, Javier Pérez-Ramírez, S. Cobo, Abhinandan Nabera, Antonio José Martín, V. TulusACS Sustain. 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, Javier Pérez-Ramírez, Gonzalo Guillén‐GosálbezGreen Chem. 2021, 23, 9881. DOI: 10.1039/D1GC02623B.

  596. Precursor nuclearity and ligand effects in atomically-dispersed heterogeneous iron catalysts for alkyne semi-hydrogenation

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

  597. Prediction of chemical reaction yields using deep learning

    T. Laino, A.C. Vaucher, Philippe Schwaller, J.-L. ReymondMach. Learn.: Sci. Technol. 2021, 2, 15016. DOI: 10.1088/2632-2153/abc81d. Dataset: rxn_yields (GitHub).

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

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

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

    D. Vázquez Vázquez, Gonzalo 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

    S.C. D'Angelo, I. Ioannou, Javier Pérez-Ramírez, C. Pozo, Gonzalo Guillén‐Gosálbez, Á. Galán-MartínReact. Chem. Eng. 2021, 6, 1179. DOI: 10.1039/D0RE00451K.

  601. Proximal optimal transport modeling of population dynamics

    A. Krause, L. Meng-Papaxanthos, M. Cuturi, C. BunneFluid Phase Equilib. 2021, 151, 6511. DOI: 10.48550/arXiv.2106.06345.
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    Quantification of redox sites during catalytic propane oxychlorination by operando EPR spectroscopy

    G. Jeschke, G. Zichittella, R. Tschaggelar, Javier Pérez-RamírezAngew. Chem. Int. Ed. 2021, 60, 3596. DOI: 10.1002/anie.202013331.

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

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

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

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

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

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

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

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

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

    C. McLaren, C.R. Müller, C. BoycePowder Technol. 2021, 382, 566. DOI: 10.1016/j.powtec.2021.01.023.

  608. Scalable two-step annealing method for preparing ultra-high-density single-atom catalyst libraries

    Z. Li, C. Su, J. Li, S. Xi, J. Lu, T. Sun, K. Harrath, H. Yang, D. Faust Akl, X. Zhao, X. Hai, D. Kong, H. Xu, Javier Pérez-Ramírez, J. Li, Y. CuiNat. Nanotechnol. 2021, 17, 174. DOI: 10.1038/s41565-021-01022-y.

  609. Sensing Cox processes via posterior sampling and positive bases

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

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

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

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

    G. Zichittella, Javier Pérez-RamírezChem. Soc. Rev. 2021, 50, 2984. DOI: 10.1039/D0CS01506G.
  612. 2

    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

    Christophe Copéret, W.-C. Liao, P.M. Abdala, C.R. Müller, D. Hosseini, S.M. Kim, D.C. Stoian, C. Zixuan, A. ArmutluluCatal. Sci. Technol. 2021, 11, 7563. DOI: 10.1039/D1CY01149A. Dataset: 10.1039/D1CY01149A (Zenodo).

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

    S. Büchele, Javier Pérez-Ramírez, A. Ruiz-Ferrando, Núria López, A.J. SaadunJ. Catal. 2021, 404, 291. DOI: 10.1016/j.jcat.2021.10.008. Dataset: 10.19061/iochem-bd-1-210 (ioChem-BD).

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

    K. Kiran, Peter Broekmann, I. Montiel, A. Dutta, M. RahamanACS Appl. Mater. Interfaces 2021, 13, 35677. DOI: 10.1021/acsami.1c07829.
  615. 2

    Sustainability footprints of a renewable carbon transition for the petrochemical sector within planetary boundaries

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

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

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

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

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

  618. Theory-guided enhancement of CO2 reduction to ethanol on Ag–Cu tandem catalysts via particle-size effects

    J.R. Pankhurst, P. Iyengar, R. Buonsanti, F. Calle-Vallejo, M.J. KolbACS Catal. 2021, 11, 13330. DOI: 10.1021/acscatal.1c03717.

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

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

  620. Toward reliable and accessible ammonia quantification in the electrocatalytic reduction of nitrogen

    F.L.P. Veenstra, Antonio José Martín, J. Lüthi, R. Verel, Javier Pérez-RamírezChem Catal. 2021, 1, 1505. DOI: 10.1016/j.checat.2021.10.002.

  621. Unassisted noise reduction of chemical reaction datasets

    A. Cardinale, J. Geluykens, A. Toniato, T. Laino, Philippe SchwallerNat. Mach. Intell. 2021, 3, 485. DOI: 10.1038/s42256-021-00319-w. Dataset: rxn4chemistry/OpenNMT-py/tree/noise_reduction (GitHub).

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

    Pavel Moreno-García, Soma Vesztergom, M.d.J. Gálvez‐Vázquez, Y.A. Hou, B. Wiley, Peter Broekmann, H. Xu, H. HuChimia 2021, 75, 163. DOI: 10.2533/chimia.2021.163. Dataset: 10.5281/zenodo.8116584 (Zenodo).

  623. ZnO-promoted inverse ZrO2–Cu catalysts for CO2-based methanol synthesis under mild conditions

    C. Mondelli, T. Zou, F. Krumeich, Javier Pérez-Ramírez, T. Pinheiro AraújoACS Sustain. Chem. Eng. 2021, 10, 81. DOI: 10.1021/acssuschemeng.1c04751. Dataset: 10.5281/zenodo.6319808 (Zenodo).

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

    M.A. Ortuño, S.M. Collins, S. Mitchell, P.A. Midgley, S. Xi, A. Ruiz-Ferrando, A. Borgna, E. Fako, A. Sabadell-Rendón, Núria López, D. Klose, Javier Pérez-Ramírez, E. Vorobyeva, V. Bösken, Erick M. Carreira, D.M. KepaptsoglouACS Catal. 2020, 10, 11069. DOI: 10.1021/acscatal.0c03164. Dataset: 10.19061/iochem-bd-1-151 (ioChem-BD).

  625. 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).

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

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

  627. Completion of partial reaction equations

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

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

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

  629. Data-powered augmented volcano plots for homogeneous catalysis

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

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

    P.D.G. Greenwood, Jérôme Waser, M. Puriņš, L. BuzzettiJ. Am. Chem. Soc. 2020, 142, 17334. DOI: 10.1021/jacs.0c09177. Dataset: 10.5281/zenodo.4046256 (Zenodo).

  631. Gradient estimation with stochastic Softmax tricks

    C.J. Maddison, D. Choi, M.B. Paulus, A. Krause, D. TarlowNeurIPS 2020. DOI: 10.48550/arXiv.2006.08063.
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    Hybridization of fossil and CO2-based routes for ethylene production using renewable energy

    S.C. D'Angelo, Javier Pérez-Ramírez, I. Ioannou, Gonzalo Guillén‐Gosálbez, Antonio José MartínChemSusChem 2020, 13, 6370. DOI: 10.1002/cssc.202001312. Dataset: 10.5281/zenodo.8082205 (Zenodo).

  633. Learning graph models for retrosynthesis prediction

    A. Krause, C.W. Coley, R. Barzilay, V.R. Somnath, C. BunneNeurIPS 2020. DOI: 10.48550/arxiv.2006.07038.

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

    Jérôme Waser, S.G.E. Amos, S. NicolaiChem. Sci. 2020, 11, 11274. DOI: 10.1039/D0SC03655B. Dataset: 10.5281/zenodo.4043189 (Zenodo).

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

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

  636. Single-atom catalysts across the periodic table

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

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

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

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

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

  639. Using nature’s blueprint to expand catalysis with Earth-abundant metals

    J. Klosin, C.H. Hendon, Y. Surendranath, C.W. Jones, R.M. Bullock, A.T. Radosevich, J.A. Keith, P.J. Chirik, S.D. Minteer, R.H. Morris, N.A. Strotman, T. Rauchfuss, A. Vojvodic, J.G. Chen, O.K. Farha, J.Y. Yang, L. GagliardiScience 2020, 369, eabc3183. DOI: 10.1126/science.abc3183.