Menu
About
Research
Education
Transfer
Diversity
NewsContact
Search
Search
ApproachPublications
Y6Y5Y4Y3Y2Y1
Datasets
    //
    Gold(268)/Hybrid(230)/Green(128) OA
    /
    Major(546)/ minor(100) contribution
    Joint publication by X groups (141)

    Y6

  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 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).

  3. 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.
  4. 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).
  5. 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).
  6. 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).

  7. 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).

  8. Advances in integrating microbial metabolism with catalytic systems

    Stefania Gianolio, Arpita Mrigwani, Francesca ParadisiNat. Chem. Biol. 2025, 21, 1654. DOI: 10.1038/s41589-025-02048-2.

  9. 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).

  10. 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).

  11. 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).

  12. 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).

  13. 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).

  14. 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).

  15. 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).

  16. 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).
  17. 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).
  18. 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.

  19. 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.
  20. 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.

  21. 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.

  22. 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).
  23. 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).

  24. Cobalt(III)-Catalyzed Synthesis of Chiral 1,2-Amino Alcohols by C–H Carboamidation

    Nicolai Cramer, Wilfrido E. Almaraz-OrtizACS Catal. 2025, 15, 17436. DOI: 10.1021/acscatal.5c05544.

  25. 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.
  26. 2

    Constrained Molecular Generation via Sequential Flow Model Fine-Tuning

    L. Schaufelberger, A. Krause, Kjell Jorner, R. De Santi, Sven GutjahrICML 2026.
  27. 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, Xile Hu, X. Ji, K. LauNature Synthesis 2026, 5, 420. DOI: 10.1038/s44160-025-00940-2. Dataset: 10.5281/zenodo.16736665 (Zenodo).

  28. 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.

  29. 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).

  30. Descriptors toward higher alcohols and olefins formation in CO2 hydrogenation on promoted iron catalysts

    Yuzhen Ge, Javier Pérez-Ramírez, Antonio José Martín, M. Suvarna, T. Zou, F. KrumeichAppl. Catal. 2025, 378. DOI: 10.1016/j.apcatb.2025.125578. Dataset: 10.5281/zenodo.14582080 (Zenodo).

  31. 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.

  32. 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).
  33. 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, e22238. DOI: 10.1002/anie.202522238. Dataset: 10.5281/zenodo.18090940 (Zenodo).

  34. Effect of metal substitution on the intrinsic activity of iridium-based oxides for the oxygen evolution reaction

    C. Sherwin, Y. Xu, V. Celorrio, C.R. Müller, Y.-H. Wu, A. Kierzkowska, V. Alexandrov, D. Piankova, P.M. Abdala, D.A. Kuznetsov, P. ChaudharyChem. Sci. 2025, 16, 22757. DOI: 10.1039/d5sc06242j. Dataset: 10.5281/zenodo.19359002 (Zenodo).

  35. 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.

  36. 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).

  37. 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.

  38. Flow biocatalysis

    Francesca Paradisi, P. Díaz-Kruik, E. BroumidisNature Reviews Methods Primers 2025, 5, 59. DOI: 10.48620/99215.

  39. Functional characterization and substrate scope expansion of novel cytochrome P450 homologues using a Fdx-FdR fusion system

    Uliano Guerrini, Francesco Molinari, Francesca Paradisi, Ivano Eberini, Fatemeh AziziyanCatal. Sci. Technol. 2026, -. DOI: 10.1039/d6cy00532b. Dataset: record/20558103 (Zenodo).

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

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

  41. Generative design of singlet fission materials leveraging a fragment-oriented database

    Rubén Laplaza, J.T. Blaskovits, Thanapat Worakul, Clémence CorminboeufChem. Sci. 2025, 16, 17956. DOI: 10.1039/d5sc03184b. Dataset: 10.24435/materialscloud:aa-2w (Materials Cloud).
  42. 2

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

    S. Hellweg, J. Huo, C. Oberschelp, Z. WangEnviron. Sci. Technol. 2025, 59, 19257. DOI: 10.1021/acs.est.5c08703. Dataset: 10.5281/zenodo.20916014 (Zenodo).

  43. 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).

  44. Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies

    T. Weymuth, W. Bro-Jørgensen, K. Lindorff-Larsen, MS. Teynor, M. Reiher, RT. Husistein, V. Sora, FE. Thomasen, M. Bensberg, GC. Solomon, A. Krogh, M. EckhoffJ. Chem. Theory Comput. 2025, 21, 7662. DOI: 10.1021/acs.jctc.5c00389. Dataset: 10.5281/zenodo.15166119 (Zenodo).

  45. High-Throughput Miniaturized Biotransformation Testing Using Activated Sludge Enables Rapid Chemical Persistence Assessment

    N. Mueller, SB. Partanen, K. Fenner Environ. Sci. Technol. Lett. 2025, 12. DOI: 10.1021/acs.estlett.5c00859.

  46. Highly Efficient One-Pot Bi-Enzymatic Cascade to 5-MeO-Tryptamine

    Ivano Eberini, Francesca Paradisi, Lucia Robustini, Beatrice Rassati, Arina Pavlova, Jérémie Reusser, Omar Ben MariemACS Catal. 2025, 15, 21115. DOI: 10.1021/acscatal.5c07706. Dataset: 10.5281/zenodo.20446475 (Zenodo).

  47. How Does the Ni–Ga Alloy Structure Tune Methanol Productivity and Selectivity?

    S. Checchia, N.K. Zimmerli, A. Comas-Vives, C.R. Müller, P.M. Abdala, AF. UsugaACS Catal. 2025, 15, 14252. DOI: 10.1021/acscatal.5c02008. Dataset: 10.5281/zenodo.16948103 (Zenodo).

  48. How to Use Quantum Computers for Biomolecular Free Energies

    RT. Husistein, M. Cho, L. Weisburn, FE. Thomasen, M. Christandl, M. Bensberg, W. Bro-Jørgensen, J. Günther, MS. Teynor, M. Miller, T. Weymuth, GC. Solomon, V. Sora, K. Lindorff-Larsen, M. Eckhoff, A. Krogh, AW. Harrow, M. Erakovic, M. Reiher, F. Witteveen, T. Van VoorhisJ. Chem. Theory Comput. 2026, 22, 4329. DOI: 10.1021/acs.jctc.5c02088. Dataset: sharelink/eunbmbdb9w (Other).

  49. Hybrid Catalytic Systems: Integrating Biocatalysis in the Chemical Space

    D. Lim, Francesca ParadisiACS Catal. 2025, 15, 16278. DOI: 10.1021/acscatal.5c04375.
  50. 3

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

    Erick M. Carreira, Maximilian G. Hoepfner, Gonzalo Guillén‐Gosálbez, Javier Pérez-Ramírez, Sander FolkertsJ. Am. Chem. Soc. 2025, 147, 40944. DOI: 10.1021/jacs.5c14470. Dataset: 10.5281/zenodo.16881297 (Zenodo).
  51. 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).

  52. 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).

  53. Intermolecular Synthesis of Coumarins from Acid Chlorides and Unactivated Alkynes through Palladium Catalysis

    P. Müller, H.L. Schmitt, Bill Morandi, M.K. Bogdos, N. StaeckOrg. Lett. 2025, 27, 8869. DOI: 10.1021/acs.orglett.5c02391. Dataset: 10.5281/zenodo.15631805 (Zenodo).

  54. 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).

  55. 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).

  56. Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations

    M. Reiher, M. EckhoffJ. Chem. Theory Comput. 2025, 21, 9641. DOI: 10.1021/acs.jctc.5c01127. Datasets: 10.5281/zenodo.17203915 (Zenodo), 10.5281/zenodo.17203881 (Zenodo).

  57. Ligand Electronic Properties Dictate Composition of Ni-Based Nanocrystals

    R. Buonsanti, J. Leemans, M. Agrachev, K. Kumar, L. Zaza, G. Jeschke, C. Boulanger, A. BornetJ. Am. Chem. Soc. 2025, 147, 43902. DOI: 10.1021/jacs.5c15844. Dataset: 10.5281/zenodo.15228190 (Zenodo).

  58. 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).
  59. 2

    Linking chemistry and industrial ecology for circularity

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

  60. Local Electronic Structure in Lead Halide Perovskite Quantum Dots as Captured by NMR Spectroscopy

    Oleksandra Ortikova, Ole F. Dressler, Mariia Svyrydenko, Sebastian Sabisch, Lidiia Dubenska, Leon Gabriel Feld, Maksym V. Kovalenko, Sure ElverenACS Nano 2025, 19, 41100. DOI: 10.1021/acsnano.5c13553.

  61. Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free Energies

    M. Eckhoff, RT. Husistein, M. Bensberg, K. Lindorff-Larsen, T. Weymuth, GC. Solomon, FE. Thomasen, FE. Knudsen, MS. Teynor, M. Reiher, V. Sora, W. Bro-Jørgensen, A. KroghJ. Chem. Theory Comput. 2025, 21, 8182. DOI: 10.1021/acs.jctc.5c00388. Dataset: 10.17894/ucph.20472349-531e-4f0e-93d3-9ff2aefac864 (Other).

  62. Mechanistic Insights into Lysine Cyclodeaminase Catalysis

    Yao Wei, Beatrice Rassati, Uliano Guerrini, Ivano Eberini, Francesca ParadisiACS Omega 2026, 32751. DOI: 10.1021/acsomega.6c01676. Dataset: 10.5281/zenodo.20918021 (Zenodo).

  63. Microenvironment effects in electrochemical CO2 reduction from first-principles multiscale modelling

    S. Morandi, R. Seemakurthi, S. Haussener, Núria López, Francesca Lorenzutti, P. Nikacevic, E.F. JohnsonNat. Catal. 2025, 8, 905. DOI: 10.1038/s41929-025-01399-2. Dataset: handle/10/386554 (ioChem-BD).

  64. Mining for Novel Tryptophanase A: Extremophilic Organisms Ardenticatena maritima and Haloarcula japonica as Alternatives to E. coli in the Synthesis of Tryptophan Analogues

    Alessandra Tolomelli, Ivano Eberini, Giulia Frati, Omar Ben Mariem, Fatemeh Aziziyan, Evelyn Sgroi, Francesca ParadisiChemCatChem 2026, 18, e70908. DOI: 10.1002/cctc.70908. Dataset: 10.5281/zenodo.21413074 (Zenodo).

  65. 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.

  66. Nickel-Hydride-Catalyzed Hydroalkylation of Cyclic Phosphinates: Generation of Enantioenriched Phosphorus and Carbon Stereocenters

    Lara Lavrencic, Xile Hu, Uttam DhawaACS Catal. 2025, 15, 16018. DOI: 10.1021/acscatal.5c04286. Dataset: 10.5281/zenodo.15705014 (Zenodo).
  67. 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).
  68. 3

    Of Revolutions and Roadblocks: The Emerging Role of Machine Learning in Biocatalysis

    B. Nestl, Thomas R. Ward, Rebecca M. Buller, M. Jeschek, Peter Stockinger, S. Osuna, T. Vornholt, A. Krause, G. Oberdorfer, DH. Welner, M. Mutný, J. PleissACS Cent. Sci. 2025, 11. DOI: 10.1021/acscentsci.5c00949.

  69. 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).

  70. 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).

  71. 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.

  72. 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.

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

    K. Chen, S. LuberChimia 2026, 80, 314. DOI: 10.2533/chimia.2026.314.
  74. 2

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

    I. Nogueroles-Langa, P.S. Berman, H. Eliasson, R. Erni, Antonio José Martín, Gonzalo Guillén‐Gosálbez, Cecilia Salah, Núria López, J. Morales‐Vidal, Javier Pérez-Ramírez, S. Jaydev, Yuzhen GeNat. Commun. 2025, 16, 9791 . DOI: 10.21203/rs.3.rs-6565343/v1. Dataset: 10.5281/zenodo.14290553 (Zenodo).

  75. 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).

  76. 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).

  77. 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).

  78. Resolving data bias improves generalization in binding affinity prediction

    D. Graber, F. Meyer, S. Mishra, C. Horn, Peter Stockinger, Rebecca M. BullerNat. Mach. Intell. 2025, 7. DOI: 10.1038/s42256-025-01124-5. Datasets: 10.5281/zenodo.15919357 (Zenodo), 10.5281/zenodo.17190227 (Zenodo).

  79. 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).

  80. 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.

  81. 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).

  82. Scaling life cycle assessment with augmented data extraction from chemical process models

    Sangwon Suh, Samuel Hummel, André Bardow, Yunfei Song, Hitesh Sewani, Sebastian Lochmann, Benedikt Winter, Lukas Spiekermann, Luca Bosetti, Johannes Schilling, Jan SeilerGreen Chem. 2026, 28, 12726. DOI: 10.1039/d6gc00267f. Dataset: 10.5281/zenodo.21276919 (Zenodo).

  83. 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).

  84. 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. Dataset: 10.5281/zenodo.8192440 (Zenodo).
  85. 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).

  86. 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).
  87. 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.

  88. Switching Enantioselectivity in Phenylalanine Ammonia Lyase for the Synthesis of Electron‐Deficient Aromatic d‐Amino Acids

    W. Wang, Xile Hu, LE. Massaad, I. Buslov, S. DesmonsAngew. Chem. Int. Ed. 2025, 64, e202511739. DOI: 10.1002/anie.202511739. Dataset: 10.5281/zenodo.16849579 (Zenodo).

  89. 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.

  90. TBHubbard: tight-binding and extended Hubbard model dataset for metal-organic frameworks

    B. Wunsch, B. Jones, PC. Carvalho, AC. Duriez, MA. Barroca, M. Steiner, R. Neumann Barros Ferreira, F. ZipoliScientific Data 2025, 12, 1776. DOI: 10.1038/s41597-025-06054-w. Dataset: 10.7910/dvn/zklrlf (Zenodo).

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

    Jan-Frederic Laub, André Bardow, Luca BosettiDigit. Discov. 2026, 5, 2937. DOI: 10.1039/d6dd00060f. Dataset: 10.5281/zenodo.19910216 (Zenodo).

  92. The Universal Role of Gallium in Promoting Methanol Formation across CO 2 Hydrogenation Catalysts

    Christophe Copéret, Colin Hansen, Wei ZhouAcc. Chem. Res. 2025, 58, 3392. DOI: 10.1021/acs.accounts.5c00581.

  93. 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.

  94. Tightly yet Dynamically Bound Aliphatic Guanidinium Ligands for Lead Halide Perovskite Nanocrystals

    Antonietta Guagliardi, Maryna I. Bodnarchuk, Yuliia Berezovska, Caterina Bernasconi, Dmitry N. Dirin, Sebastian Sabisch, Maksym V. Kovalenko, Yesim Sahin, Federica BertolottiJ. Am. Chem. Soc. 2025, 147, 35446. DOI: 10.1021/jacs.5c09354. Dataset: 10.5281/zenodo.17938465 (Zenodo).

  95. 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).
  96. 2

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

    T. Otroshchenko, Q. Yang, Javier Pérez-Ramírez, C. Kubis, F. Krumeich, G. Jeschke, I. Surin, D.C. Stoian, E.V. Kondratenko, J. Weiss, M. AgrachevJ. Am. Chem. Soc. 2025, 147, 44759. DOI: 10.1021/jacs.5c08918.

  97. Transport Matters: The Critical Role of the Hydrogen Evolution Reaction (HER) in Accelerating Electrochemical Nitrate to Ammonia Conversion

    RK. Pittkowski, NA. Syamaladevi, J. Drnec, Zsolt Szakály, Peter Broekmann, A. Dutta, Soma Vesztergom, X. Yu, H. Nedumkulam, A. RiederAdvanced Science 2025, 12, e06733. DOI: 10.1002/advs.202506733.

  98. 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.

  99. 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.

  100. Upcycling CO 2 and PET Waste: Ampere-Level Formate Electrosynthesis in an Integrated Electrolyzer

    Y. Li, A. Rieder, L. Warmuth, H. Rabiee, X. Yu, Zsolt Szakály, Soma Vesztergom, Peter Broekmann, A. DuttaJ. Am. Chem. Soc. 2025, 147, 41481. DOI: 10.1021/jacs.5c11708. Dataset: 10.5281/zenodo.15719073 (Zenodo).
  101. 2

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

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

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

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

  103. Well-Defined Cu Precatalysts Indicate Design Rules for Reactivity in Nitrate Electroreduction

    R. Buonsanti, K. Kumar, A. Loiudice, L. Zaza, J. DuJ. Am. Chem. Soc. 2025, 147, 35438. DOI: 10.1021/jacs.5c09246. Dataset: 10.5281/zenodo.17122752 (Zenodo).

  104. c-ALD-Grown Metal Oxide Shell Enables Distance-Independent Triplet Energy Transfer from Quantum Dots to Molecular Dyes

    S. Feldmann, R. Buonsanti, T. Deshpande, SJ. Sherman, O. Segura Lecina, HJ. Jöbsis, M. Fabbiano, G. DukovicJ. Am. Chem. Soc. 2025, 147, 31409. DOI: 10.1021/jacs.5c11645. Dataset: 10.5281/zenodo.15845734 (Zenodo).

    105. Y5

  105. (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).

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

    V. Lutz‐Bueno, K. Sivula, C.R. Firth, V. Boureau, C. JeanguenatAdv. Energy Mater. 2024. DOI: 10.1002/aenm.202403372. Dataset: 10.5281/zenodo.16568450 (Zenodo).

  107. 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.
  108. 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).
  109. 2

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

    F. Creazzo, K. Sivula, R. Ketkaew, S. LuberChem Catal. 2024, 4, 101085. DOI: 10.1016/j.checat.2024.101085. Dataset: 10.1016/j.checat.2024.101085 (GitHub).

  110. 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.

  111. 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).

  112. 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.

  113. 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.

  114. 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).
  115. 2

    Artificial Metalloenzymes with Two Catalytic Cofactors for Tandem Abiotic Transformations

    K. Lau, W. Wang, F. Pojer, Kailin Zhang, Thomas R. Ward, Xile Hu, R. TachibanaAngew. Chem. Int. Ed. 2025, 64, e202422783. DOI: 10.1002/anie.202422783. Dataset: 10.5281/zenodo.14442893 (Zenodo).

  116. Assessing decarbonization strategies and industrial symbiosis in the chemical and waste‐to‐energy sector

    J. Huo, M. Schnyder, S. HellwegJ. Ind. Ecol. 2025, 29, 486-502. DOI: 10.1111/jiec.13616. Dataset: 10.5281/zenodo.15807563 (Zenodo).

  117. Atom-by-atom design of Cu/ZrOx clusters on MgO for CO2 hydrogenation using liquid-phase atomic layer deposition

    A. Bugaev, Olga V. Safonova, J.S. Luterbacher, L. Savereide, S. Jin, B. Karakurt, S. Kim, L. Zhong, Y.-C. Lin, C. Kwon, V. BoureauNat. Catal. 2024, 7, 1199-1212. DOI: 10.1038/s41929-024-01236-y. Dataset: 10.5281/zenodo.12703871 (Zenodo).
  118. 2

    Best practices for multi-fidelity Bayesian optimization in materials and molecular research

    J.M. Hernández-Lobato, L. Roch, D. Pacheco Gutiérrez, J.S. Luterbacher, R. Barbano, Philippe Schwaller, V. Sabanza-GilNat. Comput. Sci. 2025, 5, 572-581. DOI: 10.1038/s43588-025-00822-9. Dataset: 10.5281/zenodo.15269205 (Zenodo).

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

    S. Hellweg, L. Cabernard, S. PfisterNat. Sustain. 2024, 7, 1512. DOI: 10.1038/s41893-024-01433-4. Datasets: 10.5281/zenodo.15805384 (Zenodo), 10.5281/zenodo.10354283 (Zenodo).

  120. Bio‐Inspired Self‐Assembly of Enzyme‐Micelle Systems for Semi‐Artificial Photosynthesis

    A. Pannwitz, E. Reisner, S. Webb, Y. Liu, S.A. Bonke, R.R. Manuel, H. Song, S. Bonnet, A.M. Coito, L. Su, S. Rodríguez-Jiménez, I.A.C. Pereira, D. Kim, R.D. Milton, L. HammarströmAngew. Chem. Int. Ed. 2025, 64, e202424222. DOI: 10.1002/anie.202424222. Dataset: 10.17863/cam.115951 (Zenodo).

  121. Carbamate-bond breaking on bulk oxides realizes highly efficient polyurethane depolymerization

    J.-C. Schmidt, L. Piveteau, Paul J. Dyson, P. Han, XinBang Wu, N. Yan, Roland C. Turnell-RitsonNat. Commun. 2025, 16, 4322. DOI: 10.1038/s41467-025-59688-0. Dataset: 10.5281/zenodo.14762014 (Zenodo).

  122. Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis

    Leon Schlosser, Frank Glorius, S.P. Schmid, Kjell JornerBeilstein J. Org. Chem. 2024, 20, 2280-2304. DOI: 10.3762/bjoc.20.196.

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

    C.-X. Liu, Q. Wang, J. ZhuJ. Am. Chem. Soc. 2024, 146, 30014-30019. DOI: 10.1021/jacs.4c13359.

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

    J. Gong, Q. Wang, J. ZhuJ. Am. Chem. Soc. 2024, 147, 2077. DOI: 10.1021/jacs.4c15764.

  125. Composing Unbalanced Flows for Flexible Docking and Relaxation

    V.R. Somnath, A. Krause, R. Barzilay, T. Jaakkola, G. Corso, N. GetzICLR 2025, 13.

  126. Computational analysis reveals temperature-induced stabilization of FAST-PETase

    S. Farnaud, Peter Stockinger, Rebecca M. Buller, C. NiederhauserComput. Struct. Biotechnol. J. 2025, 27, 969-977. DOI: 10.1016/j.csbj.2025.03.006.

  127. Computational tools for the prediction of site- and regioselectivity of organic reactions

    P.-O. Norrby, L.M. Sigmund, M. Kabeshov, Kjell Jorner, M. Assante, M.J. JohanssonChem. Sci. 2025, 16, 5383-5412. DOI: 10.1039/d5sc00541h.

  128. Controlling hydrocarbon chain growth and degree of branching in CO2 electroreduction on fluorine-doped nickel catalysts

    Y. Ou, H. Ma, B.S. Yeo, L. Liu, F. You, R. Seemakurthi, Núria López, Javier Pérez-RamírezNat. Catal. 2025, 8. DOI: 10.1038/s41929-025-01370-1. Dataset: 10.5281/zenodo.15300306 (Zenodo).

  129. Controlling selectivity in the chemical looping oxidative dehydrogenation of propane through interface engineering

    A. Oing, C.R. Müller, F. DonatNat. Commun. 2025, 16, 5247. DOI: 10.1038/s41467-025-60428-7. Dataset: 10.5281/zenodo.15167212 (Zenodo).
  130. 2

    Coordination environments of Pt single-atom catalysts from NMR signatures

    S. Mitchell, D. Gioffrè, Christophe Copéret, A. Lesage, G. Pintacuda, Javier Pérez-Ramírez, M.E. Usteri, A. Yakimov, J. Koppe, T. Vosegaard, A.J. PellNature 2025, 642, 613. DOI: 10.1038/s41586-025-09068-x. Dataset: 10.5281/zenodo.13381419 (Zenodo).
  131. 2

    Cost-informed Bayesian reaction optimization

    Rubén Laplaza, Clémence Corminboeuf, J. Weinreich, Jérôme Waser, A. SchoepferDigit. Discov. 2024, 3, 2289-2297. DOI: 10.1039/d4dd00225c. Dataset: lcmd-epfl/cibo (GitHub).

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

    R.D. Milton, G.C. Danielle Sedoh, D. RatcliffChemBioChem 2024, 25, e202400585. DOI: 10.1002/cbic.202400585. Dataset: records/14245284 (Zenodo).
  133. 2

    DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surface

    S. Luber, K. Sivula, F. CreazzoiScience 2025, 28, 112045. DOI: 10.1016/j.isci.2025.112045. Dataset: 10.17632/vx2g6p7w3j.1 (Mendeley Data).
  134. 3

    Descriptors of InZrOx vs ZnZrOx Catalysts for CO2 Hydrogenation to Methanol

    R. Erni, F. Krumeich, T. Zou, Y.-T. Chiang, H. Eliasson, T. Pinheiro Araújo, E. Tazedaki, Javier Pérez-Ramírez, Robert N. Grass, K.M. Engel, K. Raue, M. Agrachev, Wendelin J. StarkAdv. Energy Mater. 2025, 15, 2404967. DOI: 10.1002/aenm.202404967. Dataset: 10.5281/zenodo.15208181 (Zenodo).

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

    Thomas R. Ward, T. Maier, I. Morita, E. Salvisberg, R.P. Jakob, Kailin Zhang, A. FaraoneACS Catal. 2024, 14, 17171-17179. DOI: 10.1021/acscatal.4c04163. Dataset: 10.5281/zenodo.14923327 (Zenodo).

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

    Aline Bornet, M. Arenz, A. Dutta, Y. Kong, M. Liechti, Pavel Moreno-García, Peter Broekmann, Soma VesztergomACS Catal. 2024, 14, 17331-17346. DOI: 10.1021/acscatal.4c05447. Dataset: 10.5281/zenodo.16792846 (Zenodo).
  137. 3

    Droplet‐Based EPR Spectroscopy for Real‐Time Monitoring of Liquid‐Phase Catalytic Reactions

    M. Agrachev, T. Moragues, Javier Pérez-Ramírez, S. Mitchell, A. deMello, G. JeschkeSmall Methods 2025, 9, 2401771. DOI: 10.1002/smtd.202401771. Dataset: 10.5281/zenodo.13862981 (Zenodo).
  138. 2

    Electron paramagnetic resonance spectroscopy for the analysis of single-atom catalysts

    M. Agrachev, S. Mitchell, Javier Pérez-Ramírez, I. Surin, V. Giulimondi, G. JeschkeChem Catal. 2024, 4, 101136. DOI: 10.1016/j.checat.2024.101136.

  139. Electronic Properties of Single-Atom Metal Catalysts Supported on Nitrogen-Doped Carbon

    Núria López, M.G. MinotakiJ. Phys. Chem. C 2024, 128, 13816. DOI: 10.1021/acs.jpcc.4c03232. Dataset: 10.19061/iochem-bd-1-329 (ioChem-BD).

  140. Enamine Synthesis via Regiocontrolled 6‐endo‐dig and 5‐exo‐dig Tethered Carboamination of Propargylic Alcohols

    L. Eichenberger, H. Solé‐Àvila, M. Puriņš, Jérôme WaserAngew. Chem. Int. Ed. 2024, 63, e202411383. DOI: 10.1002/anie.202411383. Dataset: 10.5281/zenodo.13134128 (Zenodo).
  141. 2

    Enantioselective Cobalt(III)-Catalyzed [4 + 1] Annulation of Benzamides: Cyclopropenes as One-Carbon Synthons

    L.K. Verdhi, M.D. Wodrich, Nicolai CramerJ. Am. Chem. Soc. 2025, 147, 15041-15049. DOI: 10.1021/jacs.4c16953.

  142. Enantioselective acyl-trifluoromethylation of olefins by bulky thiazolium carbene catalysis

    S. Jana, Nicolai Cramer, M.D. WodrichNat. Commun. 2025, 16, 3293. DOI: 10.1038/s41467-025-58423-z.
  143. 2

    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

    Nicolai Cramer, R. Scopelliti, Rubén Laplaza, F. Fadaei‐Tirani, A. Laverny, Clémence Corminboeuf, Y.S. Ye, M.D. WodrichJ. Am. Chem. Soc. 2024, 146, 34786-34795. DOI: 10.1021/jacs.4c13279.

  144. Engineering of MoSe2 and WSe2 Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations

    F. CreazzoACS Appl. Mater. Interfaces 2025, 17, 39676–39693. DOI: 10.1021/acsami.5c07971. Dataset: 10.17632/g2xcwt3br4.1 (Mendeley Data).
  145. 2

    Enriching productive mutational paths accelerates enzyme evolution

    T. Schwander, F. Peccati, Peter Stockinger, S. Giger, M. Mutný, U.T. Bornscheuer, A. Krause, S. Hüppi, D. Patsch, L. Schelbert, M. Eichenberger, D. Schaub, Rebecca M. Buller, G. Jiménez-Osés, D. Hilvert, M. VoßNat. Chem. Biol. 2024, 20, 1662-1669. DOI: 10.1038/s41589-024-01712-3. Dataset: 10.5281/zenodo.12756879 (Zenodo).
  146. 2

    Environmental Benefits of Circular Ethylene Production from Polymer Waste

    Gonzalo Guillén‐Gosálbez, Cecilia Salah, V. Tulus, A. Bjørn, Javier Pérez-Ramírez, Ioan-Robert IstrateACS Sustain. Chem. Eng. 2024, 12, 13897-13906. DOI: 10.1021/acssuschemeng.4c04241.

  147. From Spectra to Structure: AI-Powered 31P NMR Interpretation

    N. Hartrampf, M. Alberts, T. LainoAnal. Chem. 2025, 97, 15736. DOI: 10.1021/acs.analchem.5c01460. Dataset: 10.5281/zenodo.14971858 (Zenodo).

  148. GDE Stability in CO2 Electroreduction to Formate: The Role of Ionomer Type and Loading

    A. Rieder, Soma Vesztergom, G. Díaz-Sainz, L. Warmuth, A. Dutta, J.A. Abarca, Peter Broekmann, A. IrabienACS Catal. 2025, 15, 8753-8767. DOI: 10.1021/acscatal.5c02052.

  149. Glucuronoyl esterases improve cellulose hydrolysis by lignocellulose degrading enzymes and enhance lignin extraction

    J.S. Luterbacher, J.W. Agger, P.A. Martins, C. BourmaudInt. J. Biol. Macromol. 2025, 314, 144218. DOI: 10.1016/j.ijbiomac.2025.144218.

  150. HMF electrooxidation on robust nickel-foam catalysts: effect of pH on electrolysis performance

    Peter Broekmann, A. Dutta, Soma Vesztergom, Liliana Gálvez‐Vázquez, Zsolt Szakály, A.V. Rudnev, R. ZauggJ. Catal. 2025, 450, 116321. DOI: 10.1016/j.jcat.2025.116321. Dataset: 10.5281/zenodo.14843555 (Zenodo).

  151. Harnessing Non-Thermal External Stimuli for Polymer Recycling

    M.-N. Antonopoulou, R. Whitfield, A. Anastasaki, G.R. Jones, H.S. Wang, N. De Alwis Watuthanthrige, V. LohmannMacromolecules 2025, 58, 2210-2223. DOI: 10.1021/acs.macromol.4c02690.

  152. Harnessing Synergies between Combinatorial Microfluidics and Machine Learning for Chemistry, Biology, and Fluidic Design

    A. deMello, S. Stavrakis, S. Damir, J. ProbstChem.: Methods 2025. DOI: 10.1002/cmtd.202500069.

  153. Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks

    C.H. Müller, J.P. Unsleber, M. Mörchen, M. Bensberg, T. Weymuth, K.-S. Csizi, M. Steiner, P.L. Türtscher, M. ReiherJ. Phys. Chem. A 2024, 128, 9028. DOI: 10.1021/acs.jpca.4c03936. Dataset: 10.5281/zenodo.11619716 (Zenodo).

  154. Highly parallel optimisation of chemical reactions through automation and machine intelligence

    Philippe Schwaller, K. Püntener, JW. Sin, R. Bigler, SL. Chau, RP. BurwoodNat. Commun. 2025, 16. DOI: 10.1038/s41467-025-61803-0. Dataset: 10.5281/zenodo.15455502 (Zenodo).

  155. Increasing Precursor Reactivity Enables Continuous Tunability of Copper Nanocrystals from Single-Crystalline to Twinned and Stacking Fault-Lined

    K. Kumar, J. Leemans, A. Loiudice, N. Bussell, D.C. Stoian, R. Buonsanti, C. Boulanger, L. Zaza, P.P. AlbertiniJ. Am. Chem. Soc. 2024, 146, 32766-32776. DOI: 10.1021/jacs.4c12905. Dataset: 10.5281/zenodo.13982409 (Zenodo).
  156. 2

    Increasing the Recycling of PVC Flooring Requires Phthalate Removal for Ensuring Consumers’ Safety: A Cross-Checked Substance Flow Analysis of Plasticizers for Switzerland

    H. Wiesinger, M. Klotz, Z. Wang, D. Laner, S. Hellweg, S. SchmidtEnviron. Sci. Technol. 2024, 58, 18686. DOI: 10.1021/acs.est.4c04164. Dataset: ecological-systems-design/sfa_flooring (GitHub).

  157. Influence of Hydrogen and Oxygen Impurities on Platinum-Catalyzed Acetylene Hydrochlorination

    V. Giulimondi, A.A. Alkhoori, Javier Pérez-Ramírez, A. Ruiz-FerrandoACS Sustain. Chem. Eng. 2025, 13, 10765. DOI: 10.1021/acssuschemeng.5c04423. Dataset: 10.5281/zenodo.15310405 (Zenodo).

  158. Integer linear programming for unsupervised training set selection in molecular machine learning

    Rubén Laplaza, J. Weinreich, Ksenia R Briling, Clémence Corminboeuf, P. van Gerwen, F. Eisenbrand, M. HaeberleMach. Learn.: Sci. Technol. 2025, 6, 025030. DOI: 10.1088/2632-2153/adcd38. Dataset: lcmd-epfl/ilpselect (GitHub).

  159. Integrating emerging technologies deployed at scale within prospective life cycle assessments

    M.A. Charalambous, Gonzalo Guillén‐Gosálbez, V. Tulus, R. SacchiSustain. Prod. Consum. 2024, 50, 499-510. DOI: 10.1016/j.spc.2024.08.016. Dataset: 10.5281/zenodo.13745177 (Zenodo).

  160. Integrating genetic algorithms and language models for enhanced enzyme design

    Y.G. Nana Teukam, F. Zipoli, T. Laino, E. Criscuolo, F. Grisoni, M. ManicaBrief. Bioinform. 2024, 26, bbae675. DOI: 10.1093/bib/bbae675.

  161. Integrating the Reverse Boudouard Reaction for a More Efficient Green Methanol Synthesis from CO2 and Renewable Energy

    Juan D. Medrano‐García, Gonzalo Guillén‐Gosálbez, M.T. ChagasACS Sustain. Chem. Eng. 2025, 13, 7088-7097. DOI: 10.1021/acssuschemeng.5c01021.
  162. 2

    Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization

    Rubén Laplaza, J.T. Blaskovits, Clémence Corminboeuf, Kjell Jorner, L. SchaufelbergerAngew. Chem. Int. Ed. 2024, 64, e202415056. DOI: 10.1002/anie.202415056. Dataset: 10.24435/materialscloud:yn-vz (Materials Cloud).
  163. 2

    Language models can identify enzymatic binding sites in protein sequences

    T. Laino, Y.G. Nana Teukam, Philippe Schwaller, D. Probst, L. Kwate Dassi, M. ManicaComput. Struct. Biotechnol. J. 2024, 23, 1929. DOI: 10.1016/j.csbj.2024.04.012. Dataset: 10.5281/zenodo.7530179 (Zenodo).

  164. Leveraging infrared spectroscopy for automated structure elucidation

    A.C. Vaucher, T. Laino, M. AlbertsCommun. Chem. 2024, 7, 268. DOI: 10.1038/s42004-024-01341-w.

  165. Ligand Design Enables the Palladium-Catalyzed Intermolecular Carbochlorocarbonylation of Alkynes and Cyclopentenone Formation

    A.F. Müller, Bill Morandi, D. Svoboda, E.H. Denton, H.L. Schmitt, P. Müller, O. StepanovićJ. Am. Chem. Soc. 2025, 147, 25215-25223. DOI: 10.1021/jacs.5c01707. Dataset: 10.5281/zenodo.15630820 (Zenodo).
  166. 2

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

    Willi M. Amberg, E. Staudinger, Erick M. Carreira, Yesim Sahin, Dmitry N. Dirin, Henry Lindner, Sebastian Sabisch, Leon Gabriel Feld, Y. Li, Maksym V. Kovalenko, Viktoriia MoradJ. Am. Chem. Soc. 2025, 147, 8548. DOI: 10.1021/jacs.4c17013. Dataset: 10.5281/zenodo.15053611 (Zenodo).
  167. 2

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

    O. Loveday, D.C. Stoian, D. Poier, Javier Pérez-Ramírez, R. Marti, S. Mitchell, Núria López, M.E. UsteriACS Nano 2025, 19, 1424-1432. DOI: 10.1021/acsnano.4c14131. Dataset: 10.5281/zenodo.13239364 (Zenodo).
  168. 2

    LitChemPlast: An Open Database of Chemicals Measured in Plastics

    X. Huang, Z. Wang, H. Wiesinger, S. Hellweg, A. Shalin, A. Siegrist, N. Plinke Environ. Sci. Technol. Lett. 2024, 11, 1147. DOI: 10.1021/acs.estlett.4c00355. Dataset: 10.5281/zenodo.13271346 (Zenodo).

  169. Low temperature thermal RAFT depolymerization: the effect of Z-group substituents on molecular weight control and yield

    M.L. Coote, N. De Alwis Watuthanthrige, A. Moskalenko, A. Anastasaki, A.A. Kroeger, N.P. TruongChem. Sci. 2025, 16, 3516-3522. DOI: 10.1039/d4sc07518h. Dataset: 10.1039/d4sc07518h (Zenodo).

  170. Low‐Temperature Depolymerization of Polymethacrylamides

    G.R. Jones, A.A. Kroeger, V. Lohmann, N.P. Truong, M.L. Coote, A. AnastasakiAngew. Chem. Int. Ed. 2025, 64, e202425575. DOI: 10.1002/anie.202425575. Dataset: 10.5281/zenodo.16600544 (Zenodo).

  171. Machine Learning Interatomic Potentials for Heterogeneous Catalysis

    D. Tang, R. Ketkaew, S. LuberChem. - Eur. J. 2024, 30, e202401148. DOI: 10.1002/chem.202401148.

  172. Machine learning-supported solvent design for lignin-first biorefineries and lignin upgrading

    A.O. Komarova, L. König-Mattern, S. Linke, K. Sundmacher, J.S. Luterbacher, L.K. Rihko-Struckmann, E.I. Sanchez MedinaChem. Eng. J. 2025, 495, 153524. DOI: 10.1016/j.cej.2024.153524. Dataset: koenigmattern/psevolve (GitHub).

  173. Mapping the chemical complexity of plastics

    L. Zimmermann, M. Wagner, M.E. Løseth, J. Muncke, A. Faltynkova, H.P.H. Arp, Z. Wang, L. Monclús, R. Wolf, K.J. GrohNature 2025, 643, 349-355. DOI: 10.1038/s41586-025-09184-8. Dataset: 10.5281/zenodo.10701705. (Zenodo).

  174. Material Engineering Solutions toward Selective Redox Catalysts for Chemical-Looping-Based Olefin Production Schemes: A Review

    C.R. Müller, A. Oing, E. von Müller, F. DonatEnergy Fuels 2024, 38, 17326 - 17342. DOI: 10.1021/acs.energyfuels.4c03196.

  175. Merging the Reactivity of (Pseudo)cyclic Hypervalent Iodine Reagents and Carbenes or Carbenoids

    N.P. Ramirez, Jérôme WaserSynthesis 2024, 56, 3815. DOI: 10.1055/a-2418-8285.

  176. Mesoporous Electrodes Enhance the Electrocatalytic Performance of [FeFe]‐Hydrogenase

    S. Webb, A. Veliju, U.-P. Apfel, T. Happe, P. Maroni, R.D. MiltonAngew. Chem. Int. Ed. 2024, 64, e202416658. DOI: 10.1002/anie.202416658. Dataset: 10.5281/zenodo.12683738 (Zenodo).

  177. Modelling the chronopotentiometric response of constant current hydrogen evolution from dilute solutions of strong acids

    Pavel Moreno-García, P. Sólyom, Vitali Grozovski, Zsolt Szakály, Á. Kapdos, Á. Busai, Peter Broekmann, Soma Vesztergom, Mária Ujvári, Noémi KovácsJ. Catal. 2025, 442, 115872. DOI: 10.1016/j.jcat.2024.115872. Dataset: 10.5281/zenodo.13829876 (Zenodo).

  178. Multilayered molybdenum carbonitride MXene: Reductive defunctionalization, thermal stability, and catalysis of ammonia synthesis and decomposition

    Z. Chen, E. Kountoupi, A. Garbujo, D. Piankova, M. Agrachev, C.R. Müller, P.M. Abdala, A. FedorovMater. Today Catal. 2025, 8, 100085. DOI: 10.1016/j.mtcata.2024.100085. Dataset: 10.1016/j.mtcata.2024.100085 (Zenodo).

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

    W. Cao, L. Lätsch, Z.J. Berkson, Y. Kakiuchi, C.J. Kaul, Christophe Copéret, D. Gioffrè, A. YakimovJACS Au 2025, 5, 2911-2931. DOI: 10.1021/jacsau.5c00061.

  180. Nature’s Toolbox for the Hydrolysis of Lactams and Cyclic Imides

    Peter Stockinger, Rebecca M. BullerACS Catal. 2024, 14, 16055-16073. DOI: 10.1021/acscatal.4c04474. Dataset: ccbiozhaw/cyclamidimid (GitHub).

  181. Negative chemical data boosts language models in reaction outcome prediction

    A.C. Vaucher, M. Graziani, A. Toniato, T. LainoSci. Adv. 2025, 11, eadt5578. DOI: 10.1126/sciadv.adt5578.

  182. Observation of Three-Photon Cascaded Emission from Triexcitons in Giant CsPbBr3 Quantum Dots at Room Temperature

    I. Cherniukh, Miri Kazes, D. Nakar, Leon Gabriel Feld, Gabriele Rainò, Maryna I. Bodnarchuk, Chenglian Zhu, D. Amgar, Maksym V. Kovalenko, Dan OronNano Letters 2024, 24, 13185. DOI: 10.1021/acs.nanolett.4c03096.

  183. Onboard Carbon Capture for Circular Marine Fuels

    M.A. Charalambous, V. Kamm, Gonzalo Guillén‐Gosálbez, V. NegriACS Sustain. Chem. Eng. 2025, 13, 3919-3929. DOI: 10.1021/acssuschemeng.4c08354. Dataset: 10.5281/zenodo.14882866 (Zenodo).
  184. 2

    One-tenth of the EU’s sustainable biomethane coupled with carbon capture and storage can enable net-zero ammonia production

    Javier Pérez-Ramírez, Abhinandan Nabera, Ioan-Robert Istrate, Gonzalo Guillén‐GosálbezOne Earth 2024, 7, 2235-2249. DOI: 10.1016/j.oneear.2024.11.005. Dataset: 10.5281/zenodo.13900680 (Zenodo).

  185. Overcoming copper stability challenges in CO2 electrolysis

    T. Burdyny, P.P. Albertini, J. Leemans, J. Kok, R. BuonsantiNat. Rev. Mater. 2025, 10, 550-563. DOI: 10.1038/s41578-025-00815-0.

  186. PULPO: A framework for efficient integration of life cycle inventory models into life cycle product optimization

    M. Graells, A. Espuña, F. Lechtenberg, Gonzalo Guillén‐Gosálbez, Ioan-Robert Istrate, V. TulusJ. Ind. Ecol. 2024, 28, 1449-1463. DOI: 10.1111/jiec.13561. Dataset: 10.5281/zenodo.8410337 (Zenodo).
  187. 2

    Photocatalyzed Azidofunctionalization of Alkenes via Radical‐Polar Crossover

    Jérôme Waser, P. Palamini, A. SchoepferAngew. Chem. Int. Ed. 2025, 64, e202420455. DOI: 10.1002/anie.202420455. Dataset: 10.5281/zenodo.14277719 (Zenodo).

  188. Porous Organic Polymers Incorporating Shape‐Persistent Cyclobenzoin Macrocycles for Organic Solvent Separation

    T. Puangsamlee, A. Robles, Ali Coskun, P. Iacomi, Timur Ashirov, Patrick W. Fritz, C. Hewson, J. Lim, X. Wang, A. Crochet, O.Š. MiljanićAngew. Chem. Int. Ed. 2025, 64, e202423809. DOI: 10.1002/anie.202423809. Dataset: 10.5281/zenodo.14639311 (Zenodo).

  189. Practical electrochemical hydrogenation of nitriles at the nickel foam cathode

    S. Rösler, B. Cezanne, M.d.J. Gálvez‐Vázquez, M. Klein, M.N. Perner, R. Narobe, Peter Broekmann, S.R. Waldvogel, C. KuhwaldGreen Chem. 2024, 26, 10567-10574. DOI: 10.1039/d4gc03446e.

  190. Predicting Reactivity with Machine Learning

    Kjell Jorner, L. Jacot‐DescombesN/A 2025, 157-194. DOI: 10.1002/9783527847068.ch07.

  191. Provable Maximum Entropy Manifold Exploration via Diffusion Models

    Y.-P. Hsieh, M. Vlastelica, N. He, Z. Shen, R. De Santi, A. KrauseICML 2025, 267. DOI: 10.48550/arXiv.2506.15385.

  192. Quaternary Carbon Editing Enabled by Sequential Palladium Migration

    Q. Wang, T. Fujii, J. Zhu, H. WuJ. Am. Chem. Soc. 2024, 146, 21239. DOI: 10.1021/jacs.4c07706.
  193. 2

    Reactivity and Mechanism of Recoverable Pd1@C3N4 Single-Atom Catalyst in Buchwald–Hartwig Aminations

    K. Püntener, D. Faust Akl, A. Bugaev, Núria López, G. Giannakakis, A. Ruiz-Ferrando, S. Fantasia, S. Mitchell, Javier Pérez-Ramírez, M.E. UsteriACS Catal. 2024, 15, 284-295. DOI: 10.1021/acscatal.4c05134. Dataset: 10.5281/zenodo.10927465 (Zenodo).

  194. Real options analysis of decarbonization investments in the chemical industry

    J. Iversen, P. Tautorat, T.S. Schmidt, B. SteffenACS Appl. Energy Mater. 2025, 397, 126238. DOI: 10.1016/j.apenergy.2025.126238.
  195. 3

    Region-Specific Sourcing of Lignocellulose Residues as Renewable Feedstocks for a Net-Zero Chemical Industry

    Z. Wang, S. Hellweg, P. Lauri, Gonzalo Guillén‐Gosálbez, J. Huo, Juan D. Medrano‐GarcíaEnviron. Sci. Technol. 2024, 58, 13748. DOI: 10.1021/acs.est.4c03005. Datasets: 10.5281/zenodo.12591834 (Zenodo), ecological-systems-design/biomass_sourcing (GitHub).
  196. 2

    Rekindling the use of acetylene as a chemical building block

    Javier Pérez-Ramírez, Abhinandan Nabera, Gonzalo Guillén‐Gosálbez, Z. ZhangNat. Chem. Eng. 2025, 2, 99-109. DOI: 10.1038/s44286-025-00185-y.

  197. Repurposing haemoproteins for asymmetric metal-catalysed H atom transfer

    Xiang Zhang, Thomas R. Ward, Dongping Chen, M. AlvarezNature 2025, 644, 381. DOI: 10.1038/s41586-025-09308-0. Dataset: 10.5281/zenodo.15598763 (Zenodo).

  198. Repurposing myoglobin into an abiological asymmetric ketoreductase

    R. Tachibana, Z. Zou, J. Stropp, Thomas R. Ward, Dongping Chen, Xiang Zhang, D. KloseChem 2024, 10, 2577-2589. DOI: 10.1016/j.chempr.2024.06.010. Dataset: 10.5281/zenodo.13771488 (Zenodo).

  199. Rising greenhouse gas emissions embodied in the global bioeconomy supply chain

    S. Hellweg, C. Schwingshackl, L. Cabernard, S. PfisterCommun Earth Environ 2025, 6, 172. DOI: 10.1038/s43247-025-02144-0. Datasets: 10.5281/zenodo.14858675 (Zenodo), 10.5281/zenodo.14724086 (Zenodo).
  200. 3

    SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data

    M. Suvarna, Clémence Corminboeuf, Núria López, Javier Pérez-Ramírez, Kjell Jorner, Rubén Laplaza, R. GrauxACS Catal. 2025, 15, 7296-7307. DOI: 10.1021/acscatal.5c00412. Dataset: 10.5281/zenodo.12804607 (Zenodo).

  201. Setting new benchmarks in AI-driven infrared structure elucidation

    M. Alberts, F. Zipoli, T. LainoDigit. Discov. 2025, 4, 1936-1943. DOI: 10.1039/d5dd00131e. Datasets: 10.5281/zenodo.7928396 (Zenodo), 10.5281/zenodo.11611177 (Zenodo).

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

    S. Checchia, P.M. Abdala, N.K. Zimmerli, F. Donat, A. Kierzkowska, D. Piankova, C.R. MüllerChem. Mater. 2025, 37, 5312-5324. DOI: 10.1021/acs.chemmater.5c01040. Dataset: 10.5281/zenodo.16900744 (Zenodo).

  203. Structure Prediction and Computational Protein Design for Efficient Biocatalysts and Bioactive Proteins

    Rebecca M. Buller, U.T. Bornscheuer, J. Damborsky, D. HilvertAngew. Chem. Int. Ed. 2025, 64, e202421686. DOI: 10.1002/anie.202421686.

  204. Surface Coordination Chemistry of Graphitic Carbon Nitride from Ag Molecular Probes

    E. Brack, S. Amanullah, W. Cao, Christophe Copéret, Milivoj PlodinecAngew. Chem. Int. Ed. 2024, 64, e202417428. DOI: 10.1002/anie.202417428. Dataset: 10.5281/zenodo.14013480 (Zenodo).

  205. Sustainability and efficiency assessment of routes for long-term energy storage in chemicals

    Gonzalo Guillén‐Gosálbez, P. Steiner, R. Calvo-Serrano, S.C. D'Angelo, M. Bregy, J.J. Gata-CuestaSustain. Prod. Consum. 2025, 54, 289-302. DOI: 10.1016/j.spc.2024.11.030. Dataset: 10.5281/zenodo.11382537 (Zenodo).
  206. 3

    Sustainable One-Pot Production and Scale-Up of the New Platform Chemical Diformylxylose (DFX) from Agricultural Biomass

    Z.J. Li, F. Maréchal, Juan D. Medrano‐García, Gonzalo Guillén‐Gosálbez, R. Marti, A.O. Komarova, J.S. Luterbacher, F. Neuenschwander, O. Erni, M.J. JonesACS Sustain. Chem. Eng. 2024, 12, 12879-12889. DOI: 10.1021/acssuschemeng.4c03799. Dataset: koenigmattern/psevolve (GitHub).

  207. Synthesis of High‐Surface‐Area Alumina using Carbon Templating and Liquid Phase Atomic Layer Deposition

    F. Talebkeikhah, Y.-C. Lin, J.S. LuterbacherAdv. Mater. Interfaces 2024, 11, 2400520. DOI: 10.1002/admi.202400520.

  208. Temperature-Dependent 207Pb Nuclear Magnetic Resonance Spectroscopy: A Spectroscopic Probe for the Local Electronic Structure of Lead Halide Perovskites

    M. Aebli, M. Wörle, Viktoriia Morad, Maksym V. Kovalenko, Christophe Copéret, Sebastian Sabisch, Leon Gabriel Feld, Simon C. Boehme, A. KanakChem. Mater. 2025, 37, 3443. DOI: 10.1021/acs.chemmater.5c00354.

  209. The Azidofunctionalization of Alkenes

    P. Palamini, Jérôme WaserChemistryEurope 2025, 3, 2500140. DOI: 10.1002/ceur.202500140.
  210. 2

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

    Q. Yang, E.V. Kondratenko, M. Agrachev, T. Otroshchenko, F. Krumeich, I. Surin, V.A. Kondratenko, Javier Pérez-RamírezChem Catal. 2025, 5, 101165. DOI: 10.1016/j.checat.2024.101165. Dataset: 10.5281/zenodo.12680158 (Zenodo).

  211. Towards Scalable Electroenzymatic Hydrogen Production with [FeFe]‐Hydrogenase

    S. Webb, R.D. MiltonChemElectroChem 2025, 12, e202400700. DOI: 10.1002/celc.202400700.
  212. 2

    Tracking life and death of carbon nitride supports in platinum-catalyzed vinyl chloride synthesis

    J.M. González-Acosta, F. Krumeich, Núria López, V. Giulimondi, Y.-T. Chiang, Javier Pérez-Ramírez, G. Jeschke, M. Agrachev, S. Kuzin, M. Vanni, A. Ruiz-Ferrando, F. BondinoNat. Commun. 2025, 16, 4842. DOI: 10.1038/s41467-025-60169-7. Dataset: 10.5281/zenodo.15853813 (Zenodo).

  213. 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.
  214. 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).

  215. Understanding the language of molecules: predicting pure component parameters for the PC-SAFT equation of state from SMILES

    P. Rehner, Johannes Schilling, André Bardow, T. Esper, Benedikt WinterDigit. Discov. 2025, 4, 1142-1157. DOI: 10.1039/d4dd00077c. Dataset: 10.48550/arxiv.2309.12404 (GitHub).
  216. 2

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

    J. Romano-deGea, Z. Zhang, Roland C. Turnell-Ritson, XinBang Wu, J.-C. Schmidt, P. Hemberger, R.J. Somerville, Paul J. Dyson, A. BodiACS Catal. 2025, 15, 6216-6225. DOI: 10.1021/acscatal.4c07955. Dataset: 10.5281/zenodo.16783065 (Zenodo).
  217. 2

    Visible light–triggered depolymerization of commercial polymethacrylates

    T.-L. Choi, G. Jeschke, A. Anastasaki, H.S. Wang, M. Agrachev, N.P. Truong, H. KimScience 2025, 387, 874. DOI: 10.1126/science.adr1637. Dataset: 10.5281/zenodo.16563221 (Zenodo).

  218. What Can be Learned From the Electrostatic Environments Within Nitrogenase Enzymes?

    D. Avagliano, O. Protsenko, T. Stuyver, Thomas R. WardChem. - Eur. J. 2025, 31, e202501616. DOI: 10.1002/chem.202501616. Dataset: 10.5281/zenodo.16616299 (Zenodo).

  219. 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.

    220. Y4

  220. 2

    3DReact: Geometric deep learning for chemical reactions

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

  221. 109Ag NMR chemical shift as a descriptor for Brønsted acidity from molecules to materials

    S.R. Docherty, A. Yakimov, Christophe Copéret, C. Hansen, W. CaoChem. Sci. 2024, 15, 3028. DOI: 10.1039/d3sc04067d.

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

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

  223. 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).

  224. 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.

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

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

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

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

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

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

  228. 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).

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

    P. Hemberger, J.S. Luterbacher, D.G. Vlachos, Z. Zhang, Q. Li, A. Bodi, X. Wu, C. BourmaudNat. Commun. 2024, 15. DOI: 10.1038/s41467-024-50724-z. Dataset: 10.5281/zenodo.12514988 (Zenodo).

  230. 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).

  231. Accelerated chemical science with AI

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

  232. 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).

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

    Antonio José Martín, T. Zou, S.H. Chong, Yuzhen Ge, M. SuvarnaNat. Commun. 2024, 15, 5844. DOI: 10.1038/s41467-024-50215-1. Dataset: 10.5281/zenodo.11639494 (Zenodo).

  234. 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).

  235. 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.

  236. 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).

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

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

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

    A. Li, T. Maier, Dongping Chen, R.P. Jakob, R. Tachibana, A.A. Vorobieva, Thomas R. Ward, Xiang Zhang, Z. Zou, B.E. Correia, D.A. Graf, A. SteinNat. Chem. 2024, 16, in press. DOI: 10.1038/s41557-024-01562-5. Dataset: 10.5281/zenodo.12914139. (Zenodo).

  239. 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.

  240. 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.

  241. Artificial metalloenzyme‐catalyzed enantioselective carboamination of alkenes

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

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

    Q. Wang, J. Zhu, T. FujiiAngew. Chem. Int. Ed. 2024, 63, e202403484. DOI: 10.1002/anie.202403484.

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

    Philippe Schwaller, J. GuoJACS Au 2024, 4, 2160. DOI: 10.1021/jacsau.4c00066. Dataset: schwallergroup/augmented_memory (GitHub).

  244. Augmenting large language models with chemistry tools

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

  245. 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).

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

    Cho Yuri, Rubén Laplaza, S. Vela, Clémence CorminboeufDigit. Discov. 2024, 3, 1638. DOI: 10.1039/d4dd00093e. Dataset: 10.24435/materialscloud:jx-a5 (Materials Cloud).

  247. 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).
  248. 2

    Balancing computational chemistry's potential with its environmental impact

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

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

    R.-R. Griffiths, Philippe Schwaller, B. Ranković, H.B. MossDigit. Discov. 2024, 3, 654. DOI: 10.1039/d3dd00096f. Dataset: schwallergroup/chaos (GitHub).

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

    Philippe Schwaller, J. GuoICLR 2024. DOI: 10.48550/arxiv.2309.13957. Dataset: schwallergroup/augmented_memory (GitHub).

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

    Y. Calvino Alonso, Clémence Corminboeuf, M. Franke, K.R. Briling, P. van GerwenDigit. Discov. 2024, 3, 932. DOI: 10.1039/d3dd00175j. Dataset: 10.5281/zenodo.8309464 (Zenodo).
  252. 2

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

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

  253. 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).
  254. 2

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

    Philippe Schwaller, T. Laino, O.T. SchilterApplied AI Letters 2024, 5, e91. DOI: 10.1002/ail2.91. Dataset: o-schilter/clipboard-to-smiles-converter (GitHub).
  255. 2

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

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

  256. Carbon–carbon bond cleavage for a lignin refinery

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

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

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

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

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

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

    F. Zipoli, D.P. Gutierrez, T. Laino, L.M. Folkmann, A. García-Durán, A. Castrogiovanni, O.T. Schilter, L.M. RochChem. Sci. 2024, 15, 7732. DOI: 10.1039/d3sc05607d. Dataset: 10.5281/zenodo.10022311 (Zenodo).
  260. 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).

  261. Computational prediction of complex cationic rearrangement outcomes

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

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

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

  263. 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).

  264. Current developments in operando electron paramagnetic resonance spectroscopy

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

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

    A. Bütikofer, P. Chen, V. KesselringOrganometallics 2024, 43, 934. DOI: 10.1021/acs.organomet.3c00489. Dataset: entities/publication/5979936b-543e-45ba-937f-e495037f49d7 (Other).

  266. 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).

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

    Y. Ge, R. Pöttgen, T. Black, Antonio José MartínChem Catal. 2024, 4, 101010. DOI: 10.1016/j.checat.2024.101010. Dataset: 10.5281/zenodo.10619310 (Zenodo).
  268. 2

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

    T. Pinheiro Araújo, Javier Pérez-Ramírez, S. Mitchell, X. Jin, G. Jeschke, T. Zou, M. Agrachev, F. KrumeichJ. Catal. 2024, 430, 115344. DOI: 10.1016/j.jcat.2024.115344. Dataset: 10.5281/zenodo.8374365 (Zenodo).

  269. 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).

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

    D. Poier, U. Gnädinger, M. Dabros, C. Trombini, R. MartiOrganic Process Research & Development 2024, 28, 1860-1868. DOI: 10.1021/acs.oprd.3c00424.

  271. 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).
  272. 2

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

    G. Giannakakis, T. Huthwelker, A. deMello, A. Bugaev, S. Mitchell, A. Ruiz-Ferrando, Javier Pérez-Ramírez, C.N. Borca, T. MoraguesAngew. Chem. Int. Ed. 2024, 63, e202401056. DOI: 10.1002/anie.202401056. Datasets: 10.5281/zenodo.8399256 (Zenodo), 10.19061/iochem-bd-1-291 (ioChem-BD).
  273. 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.

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

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

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

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

  276. Electron-transferring metalloenzymes and their potential biotechnological applications

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

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

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

  278. Embracing data science in catalysis research

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

  279. 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.

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

    Shubhajit Das, J.T. Blaskovits, Clémence Corminboeuf, Rubén LaplazaJ. Am. Chem. Soc. 2024, 146, 15806. DOI: 10.1021/jacs.4c01890. Dataset: 10.24435/materialscloud:90-b6 (Materials Cloud).
  281. 2

    Enhanced deep-learning model for carbon footprints of chemicals

    C. Oberschelp, E. Bradford, Z. Wang, S. Hellweg, D. ZhangACS Sustain. Chem. Eng. 2024, 12, 2700. DOI: 10.1021/acssuschemeng.3c07038. Dataset: 10.5281/zenodo.10410702 (Zenodo).
  282. 2

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

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

  283. 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).
  284. 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).

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

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

  286. 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.

  287. 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.

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

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

  289. Fuelling the digital chemistry revolution with language models

    H. Wolf, Philippe Schwaller, A. Castrogiovanni, J. Geluykens, D. Probst, A.C. Vaucher, M. Manica, T. Gaudin, F. Zipoli, A. Toniato, T. LainoChimia 2024, 77, 484. DOI: 10.2533/chimia.2023.484.

  290. GAUCHE: A library for Gaussian processes in chemistry

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

  291. 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).

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

    S. Swathilakshmi, C. Chang, T.-H. Shen, V. Tileli, S. Toleukhanova, T. Bottinelli MontandonAdv. Mater. 2024, 36, 2311133. DOI: 10.1002/adma.202311133.
  293. 2

    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.

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

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

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

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

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

    A. Loiudice, E. Oveisi, M.A. Newton, M. Wang, D.C. Stoian, R. Buonsanti, P.P. Albertini, P.B. GreenNat. Mater. 2024, 23, 680. DOI: 10.1038/s41563-024-01819-x. Dataset: 10.5281/zenodo.10524037 (Zenodo).
  297. 2

    ICP–MS Assisted EDX Tomography: A Robust Method for Studying Electrolyte Penetration Phenomena in Gas Diffusion Electrodes Applied to CO2 Electrolysis

    M. Mirolo, I. Zelocualtecatl Montiel, Noémi Kovács, A. Rieder, J. Lorenzetti, A. Iarchuk, F. Lorenzutti, Soma Vesztergom, A. Dutta, Peter Broekmann, J. Drnec, S. HaussenerSmall Methods 2024, 8. DOI: 10.1002/smtd.202400200. Dataset: 10.5281/zenodo.10050308 (Zenodo).

  298. 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).

  299. 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).
  300. 2

    Integrating climate policies in the sustainability analysis of green chemicals

    Javier Pérez-Ramírez, Antonio José Martín, Gonzalo Guillén‐Gosálbez, Abhinandan Nabera, Ioan-Robert IstrateGreen Chem. 2024, 26, 6461. DOI: 10.1039/d4gc00392f.

  301. 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).

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

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

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

    J.S. Luterbacher, J.H. Yeap, B. Rozmysłowicz, A.M.I. ElkhaiaryEnergy Fuels 2023, 37, 16172. DOI: 10.1021/acs.energyfuels.3c02300.
  304. 2

    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).
  305. 2

    Lattice-stabilized chromium atoms on ceria for N2O synthesis

    H. Eliasson, F. Krumeich, J. Geiger, R. Erni, V.A. Kondratenko, E.V. Kondratenko, M. Agrachev, Núria López, A. Zanina, G. Jeschke, I. Surin, Javier Pérez-Ramírez, Q. YangACS Catal. 2023, 13, 15977. DOI: 10.1021/acscatal.3c04463.
  306. 2

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

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

  307. Leveraging large language models for predictive chemistry

    Philippe Schwaller, A. Ortega-Guerrero, B. Smit, K.M. JablonkaNat. Mach. Intell. 2024, 6, 161. DOI: 10.1038/s42256-023-00788-1. Dataset: 10.5281/zenodo.7806672 (Zenodo).

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

    M. Eichenberger, Rebecca M. Buller, U.T. Bornscheuer, M. Voß, D. PatschComput. Struct. Biotechnol. J. 2023, 21, 4488. DOI: 10.1016/j.csbj.2023.09.013. Dataset: 10.1016/j.csbj.2023.09.013 (Materials Cloud).

  309. Likelihood ratio confidence sets for sequential decision making

    A. Krause, M. Mutný, N. EmmeneggerNeurIPS 2023. DOI: 10.48550/arxiv.2311.04402.
  310. 3

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

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

  311. Machine learning-aided generative molecular design

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

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

    B. Chen, A. Penn, J.P. Metzger, C. Guenthner, C.R. Müller, K.P. PruessmannChem. Eng. J. 2024, 485, 149678. DOI: 10.1016/j.cej.2024.149678. Dataset: 10.5281/zenodo.10677372 (Zenodo).
  313. 2

    Manganese transfer hydrogenases based on the biotin‐streptavidin technology

    K. Lau, F. Pojer, W. Wang, R. Tachibana, Z. Zou, Thomas R. Ward, Xiang Zhang, D. Chen, Xile HuAngew. Chem. Int. Ed. 2023, 62, e202311896. DOI: 10.1002/anie.202311896. Dataset: 10.5281/zenodo.8312812 (Zenodo).
  314. 2

    Mechanochemically-derived iron atoms on defective boron nitride for stable propylene production

    T. Otroshchenko, R. Erni, G.M. Beshara, I. Surin, E.V. Kondratenko, F. Krumeich, H. Eliasson, M. Agrachev, Javier Pérez-RamírezEES Catal. 2024, 2, 1263-1276. DOI: 10.1039/d4ey00123k. Dataset: 10.5281/zenodo.11520887 (Zenodo).

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

    Rubén Laplaza, Shubhajit Das, T. Worakul, Clémence Corminboeuf, M.D. WodrichACS Catal. 2024, 14, 9829. DOI: 10.1021/acscatal.4c01175. Dataset: 10.5281/zenodo.12731465 (Zenodo).

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

    Felipe Gándara, Ali Coskun, Kyung Seob Song, L. Nga Poon, V. Mougel, Patrick W. Fritz, C.M. Caridade, D.F. AbbottAngew. Chem. Int. Ed. 2023, 62, e202309775. DOI: 10.1002/anie.202309775. Dataset: 10.5281/zenodo.8220146 (Zenodo).

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

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

  318. Molecular hypergraph neural networks

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

  319. Morphology and transport characterization of catalyst layers for CO2 reduction

    S. Haussener, F. LorenzuttiJ. Electrochem. Soc. 2023, 170, 104507. DOI: 10.1149/1945-7111/acff1c.

  320. 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.

  321. Nanoscale chemical reaction exploration with a quantum magnifying glass

    K.-S. Csizi, M. SteinerNat. Commun. 2024, 15, 5320. DOI: 10.1038/s41467-024-49594-2. Dataset: 10.5281/zenodo.10697553 (Zenodo).
  322. 2

    Nature of GaOx shells grown on silica by atomic layer deposition

    M. Zubair, P.M. Abdala, N. Alaniva, A. Yakimov, N.K. Zimmerli, A. Fedorov, S. Björgvinsdóttir, E. Willinger, N.M. Bedford, C.R. Müller, P. Florian, A.B. Barnes, Christophe CopéretChem. Mater. 2023, 35, 7475. DOI: 10.1021/acs.chemmater.3c00923.

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

    Nicolai Cramer, Y.-X. Cao, M.D. WodrichNat. Commun. 2023, 14, 7640. DOI: 10.1038/s41467-023-43197-z.

  324. ODEFormer: Symbolic regression of dynamical systems with transformers

    N. Kilbertus, A. Mathis, Philippe Schwaller, S. Becker, S. d’AscoliICLR 2023. DOI: 10.48550/arxiv.2310.05573. Dataset: sdascoli/odeformer (GitHub).

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

    C.R. Müller, C. Leroy, S.M. Kim, M.A. Naeem, Y.-H. Wu, A. Armutlulu, A. Fedorov, A. Kierzkowska, P. FlorianJACS Au 2023, 3, 3111. DOI: 10.1021/jacsau.3c00475. Dataset: 10.5281/zenodo.12721657 (Zenodo).

  326. 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).

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

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

  328. Organic Dye Photocatalyzed Synthesis of Functionalized Lactones and Lactams via a Cyclization–Alkynylation Cascade

    Diana Cavalli, Jérôme WaserOrg. Lett. 2024, 26, 4235. DOI: 10.1021/acs.orglett.4c01078. Dataset: 10.5281/zenodo.11186147 (Zenodo).

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

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

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

    C. Battaglia, N. Plainpan, F. Bernasconi, A. Senocrate, P. KrausNat. Catal. 2024, 7, 742. DOI: 10.1038/s41929-024-01172-x. Dataset: 10.5281/zenodo.8319625 (Zenodo).
  331. 2

    Performance polyamides built on a sustainable carbohydrate core

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

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

    P. Hemberger, Z. Pan, Z. Zhang, X. Wu, K. Kanayama, A. BodiJ. Phys. Chem. C 2023, 127, 16751. DOI: 10.1021/acs.jpcc.3c03120.

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

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

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

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

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

    Núria López, J. Heras‐Domingo, A. Ruiz-Ferrando, R. Graux, Javier Pérez-Ramírez, V.G. Abalos, D. Garcia-Gasulla, K. Rossi, J. LuAdv. Mater. 2023, 36, 2307991. DOI: 10.1002/adma.202307991. Datasets: 10.19061/iochem-bd-1-282 (ioChem-BD), 10.5281/zenodo.8095963 (Zenodo).

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

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

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

    A. Anastasaki, K. Parkatzidis, S. Boner, N. De Alwis WatuthanthrigeEur. Polym. J. 2024, 205, 112721. DOI: 10.1016/j.eurpolymj.2023.112721. Dataset: 10.5281/zenodo.16099175 (Zenodo).

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

    E. Boutin, S. HaussenerACS Catal. 2024, 14, 8437. DOI: 10.1021/acscatal.4c00192.
  339. 3

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

    G. Giannakakis, D. Faust Akl, S. Mitchell, Javier Pérez-Ramírez, A.R. Machado, Gonzalo Guillén‐Gosálbez, R. Marti, D. Poier, E. LucasACS Sustain. Chem. Eng. 2023, 11, 16935. DOI: 10.1021/acssuschemeng.3c04183. Dataset: 10.5281/zenodo.8089735 (Zenodo).
  340. 2

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

    Clémence Corminboeuf, Jérôme Waser, A. Schoepfer, Rubén Laplaza, M.D. WodrichACS Catal. 2024, 14, 9302. DOI: 10.1021/acscatal.4c02452. Dataset: 10.24435/materialscloud:c0-7z (Materials Cloud).

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

    J. Paterson, Christophe Copéret, J. Southouse, Christian Ehinger, E. Brack, W. ZhouJ. Am. Chem. Soc. 2024, 146, 10806. DOI: 10.1021/jacs.4c01144. Dataset: 10.5281/zenodo.12165447 (Zenodo).

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

    Rubén Laplaza, P. van Gerwen, M.D. Wodrich, Clémence CorminboeufMach. Learn.: Sci. Technol. 2023, 4, 48002. DOI: 10.1088/2632-2153/acee43. Dataset: lcmd-epfl/reply-physics-reactions (GitHub).
  343. 2

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

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

  344. SCINE—Software for chemical interaction networks

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

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

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

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

    M.d.J. Gálvez‐Vázquez, Liliana Gálvez‐Vázquez, Peter Broekmann, Pavel Moreno-García, J. Winter, S.R. Waldvogel, T. PrenzelAdv. Mater. 2024, 36, 2307461. DOI: 10.1002/adma.202307461.

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

    M. Bernhardt, Christophe Copéret, Z.J. BerksonJ. Phys. Chem. Lett. 2024, 15, 1950. DOI: 10.1021/acs.jpclett.4c00033.

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

    Núria López, P.P. Albertini, T. Priamushko, A. Loiudice, F. Dattila, S. Cherevko, J. Vavra, G.P.L. Ramona, A. Kormányos, R. BuonsantiNat. Catal. 2024, 7, 89. DOI: 10.1038/s41929-023-01070-8. Dataset: 10.5281/zenodo.8407241 (Zenodo).

  349. Standardizing chemical compounds with language models

    A.A. Debabeche, M.T. Cretu, A.C. Vaucher, A. Thakkar, T. Laino, A. ToniatoMach. Learn.: Sci. Technol. 2024, 4, 35014. DOI: 10.1088/2632-2153/ace878. Dataset: rxn4chemistry/rxn-standardization (GitHub).

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

    R.D. Milton, W. Gu, C. Cadoux, F. Murken, N. Maslać, T. Wagner, P. BolteThe FEBS journal 2024, 291, 3454. DOI: 10.1111/febs.17148.
  351. 2

    Structure and role of a Ga-promoter in Ni-based catalysts for the selective hydrogenation of CO2 to methanol

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

  352. Surface charge boundary condition often misused in CO2 reduction models

    E.F. Johnson, E. Boutin, S. HaussenerJ. Phys. Chem. C 2023, 127, 18784. DOI: 10.1021/acs.jpcc.3c05364.

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

    M.A. Newton, O. Segura Lecina, P.P. Albertini, P.B. Green, A. Loiudice, J. Leemans, D.C. Stoian, R. Buonsanti, K.P. MarshallJACS Au 2023, 3, 3066. DOI: 10.1021/jacsau.3c00457. Dataset: 10.5281/zenodo.8377955 (Zenodo).

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

    J.S. Luterbacher, A. Ghosh, R. Buser, F. HéroguelChimia 2023, 77, 848. DOI: 10.2533/chimia.2023.848.

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

    XinBang Wu, Paul J. Dyson, M. LiuNat. Chem. 2024, 16, 700. DOI: 10.1038/s41557-024-01462-8. Dataset: 10.5281/zenodo.8271972 (Zenodo).

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

    P. Preikschas, Javier Pérez-RamírezChemSusChem 2024, online, e202400865. DOI: 10.1002/cssc.202400865.

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

    T. Schwander, M. Eichenberger, S. Hüppi, G. Jiménez-Osés, F. Peccati, M. Naesby, Rebecca M. Buller, J. KreuzerNat. Catal. 2023, 6, 927. DOI: 10.1038/s41929-023-01018-y. Dataset: 10.5281/zenodo.8069429 (Zenodo).
  358. 2

    The environmental sustainability of digital content consumption

    L. Vanbever, M. Stucki, Ioan-Robert Istrate, Robert N. Grass, Gonzalo Guillén‐Gosálbez, V. TulusNat. Commun. 2024, 15, 3724. DOI: 10.1038/s41467-024-47621-w. Dataset: 10.5281/zenodo.7575568 (Zenodo).
  359. 2

    The future of chemical sciences is sustainable

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

  360. 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).

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

    T. Wagner, C. Cadoux, N. Maslać, R.D. Milton, W. Gu, D. Ratcliff, L. Di LuzioJACS Au 2023, 3, 2993. DOI: 10.1021/jacsau.3c00567. Dataset: 10.5281/zenodo.7973626 (Zenodo).
  362. 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.

  363. 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).

  364. 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).

  365. 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.

  366. 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.

  367. 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.

  368. 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.

    369. Y3

  369. cell2mol: encoding chemistry to interpret crystallographic data

    Cho Yuri, Rubén Laplaza, Clémence Corminboeuf, S. Velanpj Comput. Mater. 2022, 8, 188. DOI: 10.1038/s41524-022-00874-9. Dataset: 10.24435/materialscloud:g5-5r (Materials Cloud).

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

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

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

    C. Le Chapelain, N.J. Turner, J. Büchler, Rebecca M. Buller, K. Schroer, O. Loiseleur, E. Hegarty, R. SnajdrovaHelv. Chim. Acta 2022, 106, e202200128. DOI: 10.1002/hlca.202200128.

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

    C. Winter, Benedikt Winter, André Bardow, Johannes SchillingFluid Phase Equilib. 2022, 1, 859. DOI: 10.1039/D2DD00058J. Dataset: 10.5281/zenodo.8271713 (Zenodo).
  373. 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).

  374. 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).

  375. 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.

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

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

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

    D.A. Kuznetsov, P.V. Kumar, R.P. Kulkarni, R. Amal, C.R. Müller, G. Sai Gautam, C. Tsounis, H. MasoodAngew. Chem. Int. Ed. 2022, 62, e202210828. DOI: 10.1002/anie.202210828.
  378. 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.

  379. 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).

  380. 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).

  381. 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).

  382. Bayesian optimization for chemical reactions

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

  383. 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).

  384. 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).
  385. 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).

  386. 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.

  387. 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).

  388. 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).

  389. 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).

  390. 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).

  391. 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).

  392. 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).

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

    Uttam Dhawa, Xile Hu, A. Blumenstein, Lara LavrencicChemSusChem 2023, 16, e202300703. DOI: 10.1002/cssc.202300703. Dataset: 10.5281/zenodo.8019944 (Zenodo).

  394. 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.

  395. 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).

  396. 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).

  397. 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).

  398. 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).

  399. 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.

  400. 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).
  401. 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).

  402. 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).

  403. 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).
  404. 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).

  405. 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.

  406. 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).

  407. 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).

  408. 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).

  409. 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).
  410. 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.
  411. 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.
  412. 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).

  413. 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).
  414. 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).
  415. 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).

  416. 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).

  417. 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.

  418. 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).

  419. 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).

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

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

  421. 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).
  422. 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).

  423. 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).
  424. 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).

  425. 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).

  426. 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.

  427. 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.

  428. 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.

  429. 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).

  430. 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).

  431. 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.

  432. 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).

  433. Improving enzyme fitness with machine learning

    D. Patsch, Rebecca M. BullerChimia 2023, 77, 116. DOI: 10.2533/chimia.2023.116.

  434. 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).
  435. 2

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

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

  436. 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).

  437. 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).

  438. 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).
  439. 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).

  440. 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).
  441. 2

    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).

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

    C. Nevado, S. Cuesta-Galisteo, X. HuJ. Am. Chem. Soc. 2023, 145, 6270. DOI: 10.1021/jacs.2c12869.

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

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

  444. 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).

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

    A. Oing, G. Luongo, A. Fedorov, F. Donat, M. Nadjafi, M. Bachl, P.M. Abdala, Y. Cui, C.R. MüllerChemCatChem 2023, 15, e202200694. DOI: 10.1002/cctc.202200694.

  446. 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.

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

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

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

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

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

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

  450. Photoionization reveals catalytic mechanisms

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

  451. 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).

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

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

  453. 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.

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

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

  455. 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.
  456. 2

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

    M. Reiher, A. Toniato, T. Laino, J.P. Unsleber, D. Probst, A.C. VaucherDigit. Discov. 2023, 2, 663. DOI: 10.1039/d3dd00006k. Dataset: 10.5281/zenodo.7656889 (Zenodo).
  457. 4

    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).

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

    R. Erni, Núria López, H. Eliasson, J. Morales‐Vidal, S. Mitchell, C. Mondelli, G. Giannakakis, J.A. Stewart, Javier Pérez-Ramírez, T. Pinheiro AraújoAngew. Chem. Int. Ed. 2023, 62, e202306563. DOI: 10.1002/anie.202306563. Dataset: 10.5281/zenodo.7916389 (Zenodo).

  459. 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).
  460. 2

    Role and dynamics of transition metal carbides in methane coupling

    L. Lätsch, K.M. Engel, A.D. Horton, P.-A. Payard, A.P. van Bavel, Wendelin J. Stark, S. Zhang, Christophe Copéret, Q. PessemesseChem. Sci. 2023, 14, 5899. DOI: 10.1039/D3SC01054F.

  461. 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.

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

    André Bardow, T. Esper, Johannes Schilling, C. Winter, Benedikt WinterFluid Phase Equilib. 2023, 568, 113731. DOI: 10.1016/j.fluid.2023.113731.
  463. 2

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

    A.H. Clark, V. Giulimondi, M. Vanni, Núria López, S. Mitchell, A. Ruiz-Ferrando, Javier Pérez-Ramírez, F. KrumeichACS Catal. 2023, 13, 5828. DOI: 10.1021/acscatal.2c06394. Datasets: 10.5281/zenodo.7456944 (Zenodo), 10.19061/iochem-bd-1-261 (ioChem-BD).

  464. 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).

  465. 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).
  466. 2

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

    C.R. Müller, L. Abduly, Christophe Copéret, P.M. Abdala, M. Krödel, M. Nadjafi, A. Yakimov, A.H. Bork, A. Kierzkowska, F. DonatAdv. Funct. Mater. 2023, 33, 2302916. DOI: 10.1002/adfm.202302916. Dataset: 10.1002/adfm.202302916 (Zenodo).

  467. Supervised training of conditional Monge maps

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

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

    K. Tiefenbacher, D. Schmid, I. NémethováAngew. Chem. Int. Ed. 2023, 62, e202218625. DOI: 10.1002/anie.202218625. Dataset: 10.1002/anie.202218625 (Zenodo).

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

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

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

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

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

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

  472. 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).

  473. 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).
  474. 3

    Toward in silico catalyst optimization

    M. Reiher, M.D. Wodrich, Clémence Corminboeuf, Rubén Laplaza, Nicolai CramerChimia 2023, 77, 139. DOI: 10.2533/chimia.2023.139.

  475. Towards circular plastics within planetary boundaries

    C. Zibunas, M. Bachmann, J. Hartmann, V. Tulus, André Bardow, Gonzalo Guillén‐Gosálbez, Sangwon SuhNat. Sustain. 2023, 6, 599. DOI: 10.1038/s41893-022-01054-9. Datasets: 10.5281/zenodo.6881557 (Zenodo), 10.5281/zenodo.5118762 (Zenodo).
  476. 2

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

    Gonzalo Guillén‐Gosálbez, Javier Pérez-Ramírez, I. Ioannou, Á. Galán-MartínEnergy Environ. Sci. 2023, 16, 113. DOI: 10.1039/D2EE01153K. Dataset: 10.5281/zenodo.8272032 (Zenodo).

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

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

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

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

  479. 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.
  480. 2

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

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

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

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

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

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

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

    Javier Pérez-Ramírez, Antonio José Martín, Y. GeACS Catal. 2023, 13, 9946-9959. DOI: 10.1021/acscatal.3c02534.

  484. 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).

    485. Y2

  485. 1,3,2-Diazaphospholene-catalyzed reductive cyclizations of organohalides

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

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

    S. Luber, R. HanJ. Phys. Chem. A 2022, 126, 801. DOI: 10.1021/acs.jpca.1c10417.

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

    T. Pinheiro Araújo, Javier Pérez-Ramírez, M. SuvarnaAppl. Catal. 2022, 315, 121530. DOI: 10.1016/j.apcatb.2022.121530. Dataset: 10.5281/zenodo.6541445 (Zenodo).

  488. Activity-based approach for selective molecular CO2 sensing

    J.-C. Leroux, P. Finkelstein, O. Green, M.A. Rivero-Crespo, M.K. Bogdos, Bill Morandi, M. BurgerJ. Am. Chem. Soc. 2022, 144, 8717. DOI: 10.1021/jacs.2c02361. Dataset: 10.1021/jacs.2c02361 (Zenodo).

  489. 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).

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

    Thomas R. Ward, R. Tachibana, A. Stein, C. Rumo, D. Häussinger, J. KlehrJ. Am. Chem. Soc. 2022, 144, 11676. DOI: 10.1021/jacs.2c03311. Dataset: 10.5281/zenodo.6793475 (Zenodo).
  491. 3

    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).

  492. 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).

  493. 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).

  494. 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.

  495. 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).

  496. 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).

  497. 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).

  498. 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).

  499. 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.

  500. 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.
  501. 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.

  502. 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.

  503. 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).

  504. 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).

  505. 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).

  506. 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).

  507. 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).

  508. 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).

  509. 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.

  510. Designing physics-based reaction representations

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

  511. 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).

  512. 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.
  513. 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).

  514. 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, Xile HuAngew. Chem. Int. Ed. 2022, 61, e202203335. DOI: 10.1002/anie.202203335. Dataset: 10.1002/anie.202203335 (Zenodo).

  515. 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).

  516. 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).
  517. 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.
  518. 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).

  519. 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.

  520. 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.

  521. 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.

  522. 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.
  523. 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).

  524. 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).

  525. 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).

  526. Grand challenges on accelerating discovery in catalysis

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

  527. 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).

  528. 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).

  529. 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).

  530. 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).

  531. 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.

  532. 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.

  533. 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.

  534. 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).
  535. 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.

  536. 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).

  537. 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).
  538. 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).

  539. 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).

  540. 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).
  541. 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.
  542. 2

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

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

  543. Multi-scale representation learning on proteins

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

  544. 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).

  545. Nitrogenase loosens its belt to fix dinitrogen

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

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

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

  547. 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).

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

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

  549. 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).

  550. 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).

  551. 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).
  552. 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).

  553. 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.

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

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

  555. 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.

  556. 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).
  557. 2

    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.
  558. 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).

  559. 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).

  560. 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.

  561. 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.
  562. 2

    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).

  563. 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.

  564. Sensing Cox processes via posterior sampling and positive bases

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

  565. 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.

  566. 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.

  567. 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).

  568. 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).
  569. 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).

  570. 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).
  571. 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).

  572. 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).

  573. 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).
  574. 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).

  575. 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.

  576. 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).

  577. 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.

  578. 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).

  579. 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.

  580. 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).

  581. 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.

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

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

  583. 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.

  584. 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).

  585. 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.

  586. 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).

    587. Y1

  587. 3

    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).
  588. 2

    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.

  589. 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.

  590. 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).

  591. 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).

  592. 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).

  593. 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).

  594. 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.

  595. 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.

  596. 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).

  597. 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.

  598. 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).

  599. 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.

  600. Diaryl ether formation merging photoredox and nickel catalysis

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

  601. 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).

  602. 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.

  603. 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.

  604. 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.

  605. 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).

  606. Ethane-based catalytic process for vinyl chloride manufacture

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

  607. 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).

  608. 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.

  609. 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.

  610. 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.

  611. 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.

  612. 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.

  613. 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.
  614. 2

    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).

  615. 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).

  616. 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.

  617. 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).

  618. 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.

  619. 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.

  620. 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).

  621. 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).

  622. 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).

  623. 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).

  624. 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).
  625. 2

    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).

  626. 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).

  627. 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).

  628. 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).
  629. 2

    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.
  630. 2

    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.

  631. 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).

  632. 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.

  633. 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.

  634. 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.

  635. 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).

  636. 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.

  637. 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.

  638. 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.

  639. 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.

  640. 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.

  641. 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.
  642. 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).

  643. 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.

  644. 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).

  645. 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).

  646. 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.