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    2021

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

    M. Kaushik, C. Leroy, Z. Chen, D. Gajan, E. Willinger, C.R. Müller, F. Fayon, D. Massiot, A. Fedorov, C. Copéret, A. Lesage, P. Florian
    Chem. Mater. 2021, 33, 3335–3348 (doi:10.1021/acs.chemmater.1c00516)
  2. Continuous hydrogenolysis of acetal-stabilized lignin in flow

    W. Lan, Y.P. Du, S. Sun, J. Behaghel de Bueren, F. Héroguel, J.S. Luterbacher
    Green Chem. 2021, 23, 320–327 (doi:10.1039/d0gc02928a)
  3. Copper nanocrystal morphology determines the viability of molecular surface functionalization in tuning electrocatalytic behavior in CO2 reduction

    J.R. Pankhurst, P. Iyengar, V. Okatenko, R. Buonsanti
    Inorg. Chem. 2021, 60, 6939-6945 (doi:10.1021/acs.inorgchem.1c00287)
  4. Deciphering metal-oxide and metal-metal interplay via surface organometallic chemistry: a case study with CO2 hydrogenation to methanol

    S.R. Docherty, C. Copéret
    J. Am. Chem. Soc. 2021, 143, 6767–6780 (doi:10.1021/jacs.1c02555)
  5. Diaryl ether formation merging photoredox and nickel catalysis

    L. Liu, C. Nevado
  6. Diformylxylose as a new polar aprotic solvent produced from renewable biomass

    A.O. Komarova, G.R. Dick, J.S. Luterbacher
    Green Chem. 2021, 23, 4790–4799 (doi:10.1039/d1gc00641j)
  7. Elucidating the facet-dependent selectivity for CO2 electroreduction to ethanol of CuAg tandem catalysts

    P. Iyengar, M.J. Kolb, J.R. Pankhurst, F. Calle-Vallejo, R. Buonsanti
    ACS Catal. 2021, 11, 4456-4463 (doi:10.1021/acscatal.1c00420)
  8. Experimental data supported techno-economic assessment of the oxidative dehydrogenation of ethane through chemical looping with oxygen uncoupling

    G. Luongo, F. Donat, M. Krödel, C.-C. Cormos, C.R. Müller
    Renewable Sustainable Energy Rev. 2021, 149, 111403 (doi:10.1016/j.rser.2021.111403)
  9. Exploiting the lability of metal halide perovskites for doping semiconductor nanocomposites

    M. Calcabrini, Aziz Genç, Y. Liu, T. Kleinhanns, S. Lee, D.N. Dirin, Q.A. Akkerman, M.V. Kovalenko, J. Arbiol and M. Ibáñez
    ACS Energy Lett. 2021, 6, 581--587 (doi:10.1021/acsenergylett.0c02448)
  10. Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

    P. Schwaller, B. Hoover, J.-L. Reymond, H. Strobelt, T. Laino
    Sci. Adv. 2021, 7, eabe4166 (doi:10.1126/sciadv.abe4166)
  11. First steps toward sustainable circular uses of chemicals: advancing the assessment and management paradigm

    Z. Wang, S. Hellweg
    ACS Sustainable Chem. Eng. 2021, 9, 6939–6951 (doi:10.1021/acssuschemeng.1c00243)
  12. Guidelines for performing lignin-first biorefining

    M.M. Abu-Omar, K. Barta, G.T. Beckham, J.S. Luterbacher, J. Ralph, R. Rinaldi, Y. Román-Leshkov, J.S.M. Samec, B.F. Sels, F. Wang
    Energy Environ. Sci. 2021, 14, 262–292 (doi:10.1039/d0ee02870c)
  13. Hybrid 0D antimony halides as air-stable luminophores for high-spatial-resolution remote thermography

    V. Morad, S. Yakunin, B.M. Benin, Y. Shynkarenko, M.J. Grotevent, I. Shorubalko, S.C. Boehme, M.V. Kovalenko
    Adv. Mater. 2021, 33, 2007355 (doi:10.1002/adma.202007355)
  14. Hydrogen dissociation sites on indium-based ZrO2-supported catalysts for hydrogenation of CO2 to methanol

    A. Tsoukalou, A.I. Serykh, E. Willinger, A. Kierzkowska, P.M. Abdala, A. Fedorov, C.R. Müller
  15. Inferring experimental procedures from text-based representations of chemical reactions

    A.C. Vaucher, P. Schwaller, J. Geluykens, V.H. Nair, A. Iuliano, T. Laino
    Nat. Commun. 2021, 12 (doi:10.1038/s41467-021-22951-1)
  16. Mapping the space of chemical reactions using attention-based neural networks

    P. Schwaller, D. Probst, A.C. Vaucher, V.H. Nair, D. Kreutter, T. Laino, J.-L. Reymond
    Nat. Mach. Intell. 2021, 3, 144–152 (doi:10.1038/s42256-020-00284-w)
  17. Modulating chemoselectivity in a Fe(II)/α-ketoglutarate-dependent dioxygenase for the oxidative modification of a nonproteinogenic amino acid

    F. Meyer, R. Frey, M. Ligibel, E. Sager, K. Schroer, R. Snajdrova, R. Buller
    ACS Catal. 2021, 11, 6261–6269 (doi:10.1021/acscatal.1c00678)
  18. Operando laser scattering: probing the evolution of local pH changes on complex electrode architectures

    V. Grozovski, P. Moreno-Garcı́a, E. Karst, M. de Jesús Gálvez-Vázquez, A. Fluegel, S. Kitayaporn, S. Vesztergom, P. Broekmann
    J. Electrochem. Soc. 2021, 168, 072504 (doi:10.1149/1945-7111/ac1212)
  19. Perovskite quantum dots for super-resolution optical microscopy: where strong photoluminescence blinking matters

    L.G. Feld, Y. Shynkarenko, F. Krieg, G. Rainò, M.V. Kovalenko
    Adv. Optical Mater. 2021, 2100620 (doi:10.1002/adom.202100620)
  20. Planetary boundaries analysis of low-carbon ammonia production routes

    S.C. D’Angelo, S. Cobo, V. Tulus, A. Nabera, A.J. Martı́n, J. Pérez-Ramı́rez, G. Guillén-Gosálbez
    ACS Sustainable Chem. Eng. 2021, 9, 9740–9749 (doi:10.1021/acssuschemeng.1c01915)
  21. Precursor nuclearity and ligand effects in atomically-dispersed heterogeneous iron catalysts for alkyne semi-hydrogenation

    D. Faust Akl, A. Ruiz-Ferrando, E. Fako, R. Hauert, O. Safonova, S. Mitchell, N. López, J. Pérez-Ramírez
  22. Prediction of chemical reaction yields using deep learning

    P. Schwaller, A.C. Vaucher, T. Laino, J.-L. Reymond
    Mach. Learn.: Sci. Technol. 2021, 2, 015016 (doi:10.1088/2632-2153/abc81d)
  23. Process design within planetary boundaries: Application to CO2 based methanol production

    D. Vázquez, G. Guillén-Gosálbez
    Chem. Eng. Sci. 2021, 246, 116891 (doi:10.1016/j.ces.2021.116891)
  24. Process modelling and life cycle assessment coupled with experimental work to shape the future sustainable production of chemicals and fuels

    I. Ioannou, S. C. D'Angelo, Á. Galán-Martín, C. Pozo, J. Pérez-Ramírez, G. Guillén-Gosálbez
    React. Chem. Eng. 2021, 6, 1179-1194 (doi:10.1039/d0re00451k)
  25. Quantification of redox sites during catalytic propane oxychlorination by operando EPR spectroscopy

    G. Zichittella, Y. Polyhach, R. Tschaggelar, G. Jeschke, J. Pérez-Ramírez
    Angew. Chem. Int. Ed. 2021, 60, 3596-3602 (doi:10.1002/anie.202013331)
  26. Quantifying photoinduced polaronic distortions in inorganic lead halide perovskite nanocrystals

    O. Cannelli, N. Colonna, M. Puppin, T.C. Rossi, D. Kinschel, L.M. D. Leroy, J. Löffler, J.M. Budarz, A.M. March, G. Doumy, A. Al Haddad, M.-F. Tu, Y. Kumagai, D. Walko, G. Smolentsev, F. Krieg, S.C. Boehme, M.V. Kovalenko, M. Chergui, G.F. Mancini
    J. Am. Chem. Soc. 2021, 143, 9048–9059 (doi:10.1021/jacs.1c02403)
  27. Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

    S. Gallarati, R. Fabregat, R. Laplaza, S. Bhattacharjee, M.D. Wodrich, C. Corminboeuf
    Chem. Sci. 2021, 12, 6879-6889 (doi:10.1039/d1sc00482d)
  28. Reduction in minimum fluidization velocity and minimum bubbling velocity in gas-solid fluidized beds due to vibration

    C.P. McLaren, J.P. Metzger, C.M. Boyce, C.R. Müller
    Powder Technol. 2021, 382, 566–572 (doi:10.1016/j.powtec.2021.01.023)
  29. Single-atom-substituted Mo2CTx:Fe-layered carbide for selective oxygen reduction to hydrogen peroxide: tracking the evolution of the MXene phase

    D.A. Kuznetsov, Z. Chen, P.M. Abdala, O.V. Safonova, A. Fedorov, C.R. Müller
    J. Am. Chem. Soc. 2021, 143, 5771–5778 (doi:10.1021/jacs.1c00504)
  30. Status and prospects of the decentralised valorisation of natural gas into energy and energy carriers

    G. Zichittella, J. Pérez-Ramírez
    Chem. Soc. Rev. 2021, 50, 2984-3012 (doi:10.1039/d0cs01506g)
  31. Sustainability footprints of a renewable carbon transition for the petrochemical sector within planetary boundaries

    A. Galán-Martín, V. Tulus, I. Díaz, C. Pozo, J. Pérez-Ramírez, G. Guillén-Gosálbez
    One Earth 2021, 4, 565-583 (doi:10.1016/j.oneear.2021.04.001)
  32. Unassisted noise reduction of chemical reaction datasets

    A. Toniato, P. Schwaller, A. Cardinale, J. Geluykens, T. Laino
    Nat. Mach. Intell. 2021, 3, 485–494 (doi:10.1038/s42256-021-00319-w)
  33. Unwrap them first: operando potential- induced activation is required when using PVP-capped Ag nanocubes as catalysts of CO2 electroreduction

    M. de Jesús Gálvez-Vázquez, H.B Xu, P.A Moreno-Garcı́a, Y.A Hou, H.A Hu, B.J. Wiley, S.Vesztergom, P. Broekmann
    CHIMIA International Journal for Chemistry 2021, 75, 163–168 (doi:10.2533/chimia.2021.163)
  34. 2020

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

    E. Vorobyeva, V.C. Gerken, S. Mitchell, A. Sabadell-Rendón, R. Hauert, S. Xi, A. Borgna, D. Klose, S.M. Collins, P.A. Midgley, D.M. Kepaptsoglou, Q.M. Ramasse, A. Ruiz-Ferrando, E. Fako, M.A. Ortuño, N. López, E.M. Carreira, J. Pérez-Ramírez
    ACS Catal. 2020, 10, 11069-11080 (doi:10.1021/acscatal.0c03164)
  36. CO2-free conversion of CH4 to syngas using chemical looping

    F. Donat, C.R. Müller
    Appl. Catal., B 2020, 278, 119328 (doi:10.1016/j.apcatb.2020.119328)
  37. Cobalt(III)-catalyzed enantioselective intermolecular carboamination by C-H functionalization

    K. Ozols, S. Onodera, Ł. Woźniak, N. Cramer
    Angew. Chem. Int. Ed. 2020, 60, 655-659 (doi:10.1002/anie.202011140)
  38. Data-powered augmented volcano plots for homogeneous catalysis

    M.D. Wodrich, A. Fabrizio, B. Meyer, C. Corminboeuf
    Chem. Sci. 2020, 11, 12070–12080 (doi:10.1039/d0sc04289g)
  39. Enantioselective carboetherification/hydrogenation for the synthesis of amino alcohols via a catalytically formed chiral auxiliary

    L. Buzzetti, M. Puriņš, P.D.G. Greenwood, J. Waser
    J. Am. Chem. Soc. 2020, 142, 17334-17339 (doi:10.1021/jacs.0c09177)
  40. Hybridization of fossil- and CO2-based routes for ethylene production using renewable energy

    I. Ioannou, S.C. D'Angelo, A.J. Martín, J. Pérez-Ramírez, G. Guillén-Gosálbez
    ChemSusChem 2020, 13, 6370-6380 (doi:10.1002/cssc.202001312)
  41. Monodisperse long-chain sulfobetaine-capped CsPbBr3 nanocrystals and their superfluorescent assemblies

    F. Krieg, P.C. Sercel, M. Burian, H. Andrusiv, M.I. Bodnarchuk, T. Stöferle, R.F. Mahrt, D. Naumenko, H. Amenitsch, G. Rainò, M.V. Kovalenko
    ACS Cent. Sci. 2020, 7, 135–144 (doi:10.1021/acscentsci.0c01153)
  42. Photocatalytic Umpolung of N- and O-substituted alkenes for the synthesis of 1,2-amino alcohols and diols

    S.G.E. Amos, S. Nicolai, J. Waser
    Chem. Sci. 2020, 11, 11274-11279 (doi:10.1039/d0sc03655b)
  43. Radical-cation cascade to aryltetralin cyclic ether lignans under visible-light photoredox catalysis

    J.-C. Xiang, Q. Wang, J. Zhu
    Angew. Chem. Int. Ed. 2020, 59, 21195-21202 (doi:10.1002/anie.202007548)
  44. Single-atom catalysts across the periodic table

    S.K. Kaiser, Z. Chen, D. Faust Akl, S. Mitchell, J. Pérez-Ramírez
    Chem. Rev. 2020, 120, 11703-11809 (doi:10.1021/acs.chemrev.0c00576)
  45. Solid-state NMR and NQR spectroscopy of lead-halide perovskite materials

    L. Piveteau, V. Morad, M.V. Kovalenko
    J. Am. Chem. Soc. 2020, 142, 19413–19437 (doi:10.1021/jacs.0c07338)
  46. Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates

    G. Pesciullesi, P. Schwaller, T. Laino, J.-L. Reymond
    Nat. Commun. 2020, 11 (doi:10.1038/s41467-020-18671-7)
  47. Using nature’s blueprint to expand catalysis with Earth-abundant metals

    R. Morris Bullock, J.G. Chen, L. Gagliardi, P.J. Chirik, O.K. Farha, C.H. Hendon, C.W. Jones, J.A. Keith, J. Klosin, S.D. Minteer, R.H. Morris, A.T. Radosevich, T.B. Rauchfuss, N.A. Strotman, A. Vojvodic, T.R. Ward, J.Y. Yang, Y. Surendranath
    Science 2020, 369, eabc3183 (doi:10.1126/science.abc3183)
  48. 2019

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

    F. Donat, Y. Xu, C.R. Müller
    Energy Technol. 2019, 8, 1900655 (doi:10.1002/ente.201900655)