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

    L. König-Mattern, A.O. Komarova, A. Ghosh, S. Linke, L.K. Rihko-Struckmann, J. Luterbacher, K. Sundmacher
    Chem. Eng. J. 2023, 452, 139476 (doi:10.1016/j.cej.2022.139476)
  2. 2022

  3. 1,3,2-Diazaphospholene-Catalyzed reductive cyclizations of Organohalides

    J. Klett, Ł. Woźniak, N. Cramer
    Angew. Chem.Int. Ed. 2022, in press, e202202306 (doi:10.1002/anie.202202306)
  4. A concise review on recent developments of machine learning for the prediction of vibrational spectra

    R. Han, R. Ketkaew, S. Luber
    J. Phys. Chem. A 2022, 126, 801-812 (doi:10.1021/acs.jpca.1c10417)
  5. A generalized machine learning framework to predict the space-time yield of methanol from thermocatalytic CO2 hydrogenation

    M. Suvarna, T. Pinheiro Araújo, J. Pérez-Ramírez
    Appl. Catal., B 2022, 315, 121530 (doi:10.1016/j.apcatb.2022.121530)
  6. A smile is all you need: predicting limiting activity coefficients from SMILES with natural language processing

    B. Winter, C. Winter, J. Schilling, A. Bardow
    Digital Discovery 2022, in press (doi:10.1039/d2dd00058j)
  7. Activity-Based approach for selective molecular CO2 sensing

    O. Green, P. Finkelstein, M.A. Rivero-Crespo, M.D.R. Lutz, M.K. Bogdos, M. Burger, J.C. Leroux, B. Morandi
    J. Am. Chem. Soc. 2022, 144, 8717-8724 (doi:10.1021/jacs.2c02361)
  8. Algorithm-aided engineering of aliphatic halogenase WelO5 for the asymmetric late-stage functionalization of soraphens

    J. Büchler, S. Honda Malca, D. Patsch, M. Voss, N.J. Turner, U.T. Bornscheuer, O. Allemann, C. Le Chapelain, A. Lumbroso, O. Loiseleur, R. Buller
    Nat. Commun. 2022, 13, 371 (doi:10.1038/s41467-022-27999-1)
  9. An artificial Metalloenzyme based on a Copper Heteroscorpionate enables sp3 C-H functionalization via intramolecular Carbene insertion

    C. Rumo, A. Stein, J. Klehr, R. Tachibana, A. Prescimone, D. Häussinger, T.R. Ward
    J. Am. Chem. Soc. 2022, 144, 11676-11684 (doi:10.1021/jacs.2c03311)
  10. Assessing the environmental benefit of palladium-based single-atom heterogeneous catalysts for Sonogashira coupling

    D. Faust Akl, D. Poier, S.C. D'Angelo, T.P. Araújo, V. Tulus, O.V. Safonova, S. Mitchell, R. Marti, G. Guillén-Gosálbez, J. Pérez-Ramírez
    Green Chem. 2022, in press (doi:10.1039/d2gc01853e)
  11. Assessing the environmental potential of hydrogen from waste Polyethylene

    C. Salah, S. Cobo, G. Guillén-Gosálbez
    Comput.-Aided Chem. Eng. 2022, 49, 1933-1938 (doi:10.1016/b978-0-323-85159-6.50322-5)
  12. Assessing the persistence of chalcogen bonds in solution with neural network potentials

    V. Jurásková, F. Célerse, R. Laplaza, C. Corminboeuf
    J. Chem. Phys. 2022, 156, 154112 (doi:10.1063/5.0085153)
  13. Asymmetric cyclopropanation and epoxidation via a catalytically formed chiral auxiliary

    M. Puriņš, J. Waser
    Angew. Chem.Int. Ed. 2022, 61, e202113925 (doi:10.1002/anie.202113925)
  14. Automated image analysis for single-atom detection in catalytic materials by transmission electron microscopy

    S. Mitchell, F. Parés, D. Faust Akl, S.M. Collins, D.M. Kepaptsoglou, Q.M. Ramasse, D. Garcia-Gasulla, J. Pérez-Ramírez, N. López
    J. Am. Chem. Soc. 2022, 144, 8018-8029 (doi:10.1021/jacs.1c12466)
  15. Autonomous reaction network exploration in homogeneous and heterogeneous catalysis

    M. Steiner, M. Reiher
    Top Catal 2022, 65, 6-39 (doi:10.1007/s11244-021-01543-9)
  16. Biocatalysed synthesis planning using data-driven learning

    D. Probst, M. Manica, Y. Gaetan Nana Teukam, A. Castrogiovanni, F. Paratore, T. Laino
    Nat. Commun. 2022, 13, 964 (doi:10.1038/s41467-022-28536-w)
  17. Catalyst: a step forward for PVC manufacture from natural gas

    G. Zichittella, A. Ceruti, G. Guillén-Gosálbez, J. Pérez-Ramírez
  18. Catalytic synergies in bimetallic Ru-Pt single-atom catalysts via speciation control

    V. Giulimondi, A. Ruiz-Ferrando, A.H. Clark, S.K. Kaiser, F. Krumeich, A.J. Martín, N. López, J. Pérez-Ramírez
    Adv. Funct. Mater. 2022, 2206513 (doi:10.1002/adfm.202206513)
  19. Chlorination of arenes via the degradation of toxic chlorophenols

    M. Liu, X. Yang, P.J. Dyson
    Proc. Natl. Acad. Sci. U. S. A. 2022, 119, e2122425119 (doi:10.1073/pnas.2122425119)
  20. Colloidal-ALD-grown hybrid shells nucleate via a ligand-precursor complex

    O. Segura Lecina, M.A. Hope, A. Venkatesh, S. Björgvinsdóttir, K. Rossi, A. Loiudice, L. Emsley, R. Buonsanti
    J. Am. Chem. Soc. 2022, 144, 3998-4008 (doi:10.1021/jacs.1c12538)
  21. Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

    R. Laplaza, S. Das, M.D. Wodrich, C. Corminboeuf
    Nat. Protoc. 2022, 17, 2550-2569 (doi:10.1038/s41596-022-00726-2)
  22. Controlled formation of dimers and spatially isolated atoms in bimetallic au-ru catalysts via carbon-host functionalization

    V. Giulimondi, S.K. Kaiser, A.J. Martín, S. Büchele, F. Krumeich, A.H. Clark, J. Pérez-Ramírez
    Small 2022, in press, 2200224 (doi:10.1002/smll.202200224)
  23. Copper Phosphonate Lamella intermediates control the shape of colloidal Copper nanocrystals

    J.R. Pankhurst, L. Castilla-Amorós, D.C. Stoian, J. Vavra, V. Mantella, P.P. Albertini, R. Buonsanti
    J. Am. Chem. Soc. 2022, 144, 12261-12271 (doi:10.1021/jacs.2c03489)
  24. Cracks as efficient tools to mitigate flooding in gas diffusion electrodes used for the electrochemical reduction of Carbon Dioxide

    Y. Kong, M. Liu, H. Hu, Y. Hou, S. Vesztergom, M. De Jesus Gálvez-Vázquez, I. Zelocualtecatl Montiel, V. Kolivoška, P. Broekmann
    Small Methods 2022, in press, 2200369 (doi:10.1002/smtd.202200369)
  25. Derivative voltammetry: A simple tool to probe reaction selectivity in photoelectrochemical cells

    N. Plainpan, F. Boudoire, K. Sivula
    Sustainable Energy Fuels 2022, 6, 3926-3930 (doi:10.1039/d2se00692h)
  26. Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

    F. Creazzo, R. Ketkaew, K. Sivula, S. Luber
    Appl. Surf. Sci. 2022, 601, 154203 (doi:10.1016/j.apsusc.2022.154203)
  27. Electronic regulation of Nickel single atoms by confined Nickel nanoparticles for energy-efficient CO2 electroreduction

    W. Ren, X. Tan, C. Jia, A. Krammer, Q. Sun, J. Qu, S.C. Smith, A. Schueler, X. Hu, C. Zhao
    Angew. Chem.Int. Ed. 2022, 61, e202203335 (doi:10.1002/anie.202203335)
  28. Elucidating the transition between CO2 physisorption and chemisorption in 1,2,4-triazolate ionic liquids at a molecular level

    X. Hu, X. Yang, L. Chen, M. Mei, Z. Song, Z. Fei, P.J. Dyson, Z. Qi
    Chem. Eng. J. 2022, 435, 134956 (doi:10.1016/j.cej.2022.134956)
  29. Elucidation of metal local environments in single-atom catalysts based on Carbon Nitrides

    S. Büchele, A. Yakimov, S.M. Collins, A. Ruiz-Ferrando, Z. Chen, E. Willinger, D.M. Kepaptsoglou, Q.M. Ramasse, C.R. Müller, O.V. Safonova, N. López, C. Copéret, J. Pérez-Ramírez, S. Mitchell
    Small 2022, in press, 2202080 (doi:10.1002/smll.202202080)
  30. Elucidation of radical- and oxygenate-driven paths in zeolite-catalysed conversion of methanol and methyl chloride to hydrocarbons

    A. Cesarini, S. Mitchell, G. Zichittella, M. Agrachev, S.P. Schmid, G. Jeschke, Z. Pan, A. Bodi, P. Hemberger, J. Pérez-Ramírez
    Nat Catal 2022, in press (doi:10.1038/s41929-022-00808-0)
  31. Enantioselective tail-to-head terpene cyclizations by optically active hexameric Resorcin[4]arene capsule derivatives

    D. Sokolova, G.M. Piccini, K. Tiefenbacher
    Angew. Chem. Int. Ed. 2022, in press, e202203384 (doi:10.1002/anie.202203384)
  32. Energy systems modeling and optimization for absolute environmental sustainability: Current landscape and opportunities

    T. Weidner, Á. Galán-Martín, M. Walbech Ryberg, G. Guillén-Gosálbez
    Comput. Chem. Eng. 2022, 164, 107883 (doi:10.1016/j.compchemeng.2022.107883)
  33. Enzyme engineering enables inversion of substrate stereopreference of the halogenase WelO5

    M. Voss, S. Hüppi, D. Schaub, T. Hayashi, M. Ligibel, E. Sager, K. Schroer, R. Snajdrova, R. Buller
    ChemCatChem 2022, in press (doi:10.1002/cctc.202201115)
  34. Evolving enzymatic electrochemistry with rare or unnatural amino acids

    S. Sahin, R.D. Milton
    Curr. Opin. Electrochem. 2022, in press, 101102 (doi:10.1016/j.coelec.2022.101102)
  35. Flame spray pyrolysis as a synthesis platform to assess Metal promotion in in 2O3-catalyzed CO2 hydrogenation

    T. Pinheiro Araújo, J. Morales-Vidal, T. Zou, R. García-Muelas, P.O. Willi, K.M. Engel, O.V. Safonova, D. Faust Akl, F. Krumeich, R.N. Grass, C. Mondelli, N. López, J. Pérez-Ramírez
    Adv. Energy Mater. 2022, in press, 2103707 (doi:10.1002/aenm.202103707)
  36. Generalizing performance equations in heterogeneous catalysis from hybrid data and statistical learning

    S. Pablo-García, A. Sabadell-Rendón, A.J. Saadun, S. Morandi, J. Pérez-Ramírez, N. López
    ACS Catal. 2022, 12, 1581-1594 (doi:10.1021/acscatal.1c04345)
  37. Genetic optimization of homogeneous catalysts

    R. Laplaza, S. Gallarati, C. Corminboeuf
    Chemistry‐Methods 2022, in press, e202100107 (doi:10.1002/cmtd.202100107)
  38. Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity

    S. Gallarati, R. Laplaza, C. Corminboeuf
    Org. Chem. Front. 2022, in press (doi:10.1039/d2qo00550f)
  39. Highly selective oxidative dehydrogenation of Ethane to Ethylene via chemical looping with Oxygen uncoupling through structural engineering of the Oxygen carrier

    G. Luongo, F. Donat, A.H. Bork, E. Willinger, A. Landuyt, C.R. Müller
    Adv. Energy Mater. 2022, 12, 2200405 (doi:10.1002/aenm.202200405)
  40. Improving the lifetime of hybrid CoPc@MWCNT catalysts for selective electrochemical CO2-to-CO conversion

    C. Sun, Y. Hou, N. Lüdi, H. Hu, M. de Jesús Gálvez-Vázquez, M. Liechti, Y. Kong, M. Liu, R. Erni, A.V. Rudnev, P. Broekmann
    J. Catal. 2022, 407, 198-205 (doi:10.1016/j.jcat.2022.02.001)
  41. Independent SE(3)-equivariant models for end-to-end rigid protein docking

    O.E. Ganea, X. Huang, C. Bunne, Y. Bian, R. Barzilay, T. Jaakkola, A. Krause
  42. Ketenes in the induction of the Methanol-to-Olefins process

    X. Wu, Z. Zhang, Z. Pan, X. Zhou, A. Bodi, P. Hemberger
    Angew. Chem. Int. Ed. 2022, 61 (doi:10.1002/anie.202207777)
  43. Long-chain hydrocarbons by CO2 electroreduction using polarized nickel catalysts

    Y. Zhou, A.J. Martín, F. Dattila, S. Xi, N. López, J. Pérez-Ramírez, B.S. Yeo
    Nat Catal 2022, 5, 545-554 (doi:10.1038/s41929-022-00803-5)
  44. Machine intelligence for chemical reaction space

    P. Schwaller, A.C. Vaucher, R. Laplaza, C. Bunne, A. Krause, C. Corminboeuf, T. Laino
    WIREs Comput. Mol. Sci. 2022, in press, e1604 (doi:10.1002/wcms.1604)
  45. Machine learning-assisted discovery of hidden states in expanded free energy space

    R. Ketkaew, F. Creazzo, S. Luber
    J. Phys. Chem. Lett. 2022, 13, 1797-1805 (doi:10.1021/acs.jpclett.1c04004)
  46. Mapping active site geometry to activity in immobilized frustrated Lewis Pair catalysts

    S. Das, R. Laplaza, J.T. Blaskovits, C. Corminboeuf
    Angew. Chem.Int. Ed. 2022, in press, e202202727 (doi:10.1002/anie.202202727)
  47. Mapping catalyst-solvent interplay in competing carboamination/cyclopropanation reactions

    M.D. Wodrich, M. Chang, S. Gallarati, Ł. Woźniak, N. Cramer, C. Corminboeuf
    Chem.Eur. J. 2022, in press, e202200399 (doi:10.1002/chem.202200399)
  48. Mechanistic classification and benchmarking of polyolefin depolymerization over silica-alumina-based catalysts

    W.T. Lee, A. van Muyden, F.D. Bobbink, M.D. Mensi, J.R. Carullo, P.J. Dyson
    Nat. Commun. 2022, 13 (doi:10.1038/s41467-022-32563-y)
  49. Mechanistic routes toward C3 products in copper-catalysed CO2 electroreduction

    S. Pablo-García, F.L.P. Veenstra, L.R.L. Ting, R. García-Muelas, F. Dattila, A.J. Martín, B.S. Yeo, J. Pérez-Ramírez, N. López
    Catal. Sci. Technol. 2022, 12, 409-417 (doi:10.1039/d1cy01423d)
  50. Metric learning for kernel ridge regression: assessment of molecular similarity

    R. Fabregat, P. van Gerwen, M. Haeberle, F. Eisenbrand, C. Corminboeuf
    Mach. Learn.: Sci. Technol. 2022, 3, 035015 (doi:10.1088/2632-2153/ac8e4f)
  51. Modular synthesis of Benzocyclobutenes via Pd(II)-catalyzed oxidative [2+2] annulation of Arylboronic Acids with Alkenes

    T. Fujii, S. Gallarati, C. Corminboeuf, Q. Wang, J. Zhu
    J. Am. Chem. Soc 2022, 144, 8920-8926 (doi:10.1021/jacs.2c03565)
  52. Modulating electric field distribution by alkali cations for CO2 electroreduction in strongly acidic medium

    J. Gu, S. Liu, W. Ni, W. Ren, S. Haussener, X. Hu
    Nat Catal 2022, 5, 268-276 (doi:10.1038/s41929-022-00761-y)
  53. Multi-Scale representation learning on proteins

    V.R. Somnath, C. Bunne, A. Krause
  54. Na-β-Al2O3 stabilized Fe2O3 oxygen carriers for chemical looping water splitting: correlating structure with redox stability

    N.S. Yüzbasi, A. Armutlulu, T. Huthwelker, P.M. Abdala, C.R. Müller
    J. Mater. Chem. A 2022, 10, 10692-10700 (doi:10.1039/d1ta10507h)
  55. Nitrogenase loosens its belt to fix dinitrogen

    R.D. Milton
    Nat Catal 2022, 5, 361-362 (doi:10.1038/s41929-022-00795-2)
  56. Novel Ni foam catalysts for sustainable Nitrate to Ammonia electroreduction

    A. Iarchuk, A. Dutta, P. Broekmann
    J. Hazard. Mater. 2022, in press, 129504 (doi:10.1016/j.jhazmat.2022.129504)
  57. Oxidase-type C-H/C-H coupling using an isoquinoline-derived organic photocatalyst

    L. Zhang, B. Pfund, O.S. Wenger, X. Hu
    Angew. Chem.Int. Ed. 2022, in press, e202202649 (doi:10.1002/anie.202202649)
  58. Palladium-catalyzed trans-hydroalkoxylation: Counterintuitive use of an Aryl Iodide additive to promote C–H bond formation

    A. Das, L. Buzzetti, M. Puriņš, J. Waser
    ACS Catal. 2022, 12, 7565-7570 (doi:10.1021/acscatal.2c01809)
  59. Pd(II)-catalyzed Aminoacetoxylation of Alkenes Via tether formation

    T. Rossolini, A. Das, S. Nicolai, J. Waser
    Org. Lett. 2022, 24, 5068-5072 (doi:10.1021/acs.orglett.2c01838)
  60. Pd-Catalyzed direct deoxygenative arylation of Non-π-Extended Benzyl Alcohols with Boronic Acids via transient formation of non-innocent Isoureas

    G. Toupalas, G. Thomann, L. Schlemper, M.A. Rivero-Crespo, H.L. Schmitt, B. Morandi
    ACS Catal. 2022, 12, 8147-8154 (doi:10.1021/acscatal.2c01858)
  61. Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination

    S.K. Kaiser, E. Fako, I. Surin, F. Krumeich, V.A. Kondratenko, E.V. Kondratenko, A.H. Clark, N. López, J. Pérez-Ramírez
    Nat. Nanotechnol. 2022, 17, 606-612 (doi:10.1038/s41565-022-01105-4)
  62. Photo-Electrochemical conversion of CO2 under concentrated sunlight enables combination of high reaction rate and efficiency

    E. Boutin, M. Patel, E. Kecsenovity, S. Suter, C. Janáky, S. Haussener
    Adv. Energy Mater. 2022, in press, 2200585 (doi:10.1002/aenm.202200585)
  63. Planetary boundaries analysis of Fischer-Tropsch Diesel for decarbonizing heavy-duty transport

    M.A. Charalambous, J.D. Medrano-Garcia, G. Guillén-Gosálbez
    Comput.-Aided Chem. Eng. 2022, 49, 1969-1974 (doi:10.1016/b978-0-323-85159-6.50328-6)
  64. Porous polyisothiocyanurates for selective palladium recovery and heterogeneous catalysis

    K. Song, T. Ashirov, S.N. Talapaneni, A.H. Clark, A.V. Yakimov, M. Nachtegaal, C. Copéret, A. Coskun
  65. Prospects of MgO-based sorbents for CO2 capture applications at high temperatures

    F. Donat, C.R. Müller
    Curr. Opin. Green Sustainable Chem. 2022, 36, 100645 (doi:10.1016/j.cogsc.2022.100645)
  66. Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning

    A. Toniato, J. Unsleber, A. Vaucher, T. Weymuth, D. Probst, T. Laino, M. Reiher
  67. Recovering stochastic dynamics via gaussian schrödinger bridges

    C. Bunne, Y.P. Hsieh, M. Cuturi, A. Krause
  68. Redispersion strategy for high-loading carbon-supported metal catalysts with controlled nuclearity

    V. Giulimondi, S.K. Kaiser, M. Agrachev, F. Krumeich, A.H. Clark, S. Mitchell, G. Jeschke, J. Pérez-Ramírez
    J. Mater. Chem. A 2022, 10, 5953-5961 (doi:10.1039/d1ta09238c)
  69. Shaping copper nanocatalysts to steer selectivity in the electrochemical CO2 reduction reaction

    K. Rossi, R. Buonsanti
    Acc. Chem. Res. 2022, 55, 629-637 (doi:10.1021/acs.accounts.1c00673)
  70. Single-atom heterogeneous catalysts for sustainable organic synthesis

    G. Giannakakis, S. Mitchell, J. Pérez-Ramírez
    Trends Chem. 2022, 4, 264-276 (doi:10.1016/j.trechm.2022.01.008)
  71. Site-specific protein ubiquitylation using an engineered, chimeric E1 activating enzyme and E2 SUMO conjugating enzyme Ubc9

    G. Akimoto, A.P. Fernandes, J.W. Bode
    ACS Cent. Sci. 2022, 8, 275-281 (doi:10.1021/acscentsci.1c01490)
  72. Social life cycle assessment of green methanol and benchmarking against conventional fossil methanol

    D. Iribarren, R. Calvo-Serrano, M. Martín-Gamboa, Á. Galán-Martín, G. Guillén-Gosálbez
    Sci. Total Environ. 2022, 824, 153840 (doi:10.1016/j.scitotenv.2022.153840)
  73. Surface intermediates in In-based ZrO2-supported catalysts for hydrogenation of CO2 to methanol

    A. Tsoukalou, N.S. Bushkov, S.R. Docherty, D. Mance, A.I. Serykh, P.M. Abdala, C. Copéret, A. Fedorov, C.R. Müller
    J. Phys. Chem. C 2022, 126, 1793-1799 (doi:10.1021/acs.jpcc.1c08814)
  74. Sustainable polyesters via direct functionalization of lignocellulosic sugars

    L.P. Manker, G.R. Dick, A. Demongeot, M.A. Hedou, C. Rayroud, T. Rambert, M.J. Jones, I. Sulaeva, M. Vieli, Y. Leterrier, A. Potthast, F. Maréchal, V. Michaud, H.A. Klok, J.S. Luterbacher
    Nat. Chem. 2022, in press (doi:10.1038/s41557-022-00974-5)
  75. Taming the radical cation intermediate enabled one-step access to structurally diverse lignans

    J.C. Xiang, C. Fung, Q. Wang, J. Zhu
  76. The (not so) simple prediction of enantioselectivity a pipeline for high-fidelity computations

    R. Laplaza, J.G. Sobez, M.D. Wodrich, M. Reiher, C. Corminboeuf
    Chem. Sci. 2022, 13, 6858-6864 (doi:10.1039/d2sc01714h)
  77. The next frontier of environmental unknowns: Substances of unknown or variable composition, complex reaction products, or biological materials (UVCBs)

    A. Lai, A.M. Clark, B.I. Escher, M. Fernandez, L.R. McEwen, Z. Tian, Z. Wang, E.L. Schymanski
    Environ. Sci. Technol. 2022, 56, 7448-7466 (doi:10.1021/acs.est.2c00321)
  78. The structural evolution of Mo2C and Mo2C/SiO2 under dry reforming of methane conditions: morphology and support effects

    A. Kurlov, D. Stoian, A. Baghizadeh, E. Kountoupi, E.B. Deeva, M. Willinger, P.M. Abdala, A. Fedorov, C.R. Müller
    Catal. Sci. Technol. 2022, 12, 5620-5628 (doi:10.1039/d2cy00729k)
  79. Tracking high-valent surface iron species in the oxygen evolution reaction on cobalt iron (oxy)hydroxides

    S. Lee, A. Moysiadou, Y.C. Chu, H.M. Chen, X. Hu
    Energy Environ. Sci., 2022, 15, 206-214 (doi:10.1039/d1ee02999a)
  80. Two-carbon ring expansion of cyclobutanols to cyclohexenones enabled by indole radical cation intermediate: Development and application to a total synthesis of uleine

    A. Leclair, Q. Wang, J. Zhu
    ACS Catal. 2022, 12, 1209-1215 (doi:10.1021/acscatal.1c05621)
  81. Unifying views on catalyst deactivation

    A.J. Martín, S. Mitchell, C. Mondelli, S. Jaydev, J. Pérez-Ramírez
    Nat. Catal. 2022, 5, 854-866 (doi:10.1038/s41929-022-00842-y)
  82. Visualisation and quantification of flooding phenomena in gas diffusion electrodes used for electrochemical CO2 reduction: a combined EDX/ICP-MS approach

    Y. Kong, H. Hu, M. Liu, Y. Hou, V. Kolivoška, S. Vesztergom, P. Broekmann
    J. Catal. 2022, 408, 1-8 (doi:10.1016/j.jcat.2022.02.014)
  83. Well-defined copper-based nanocatalysts for selective electrochemical reduction of CO2 to C2 products

    L. Zaza, K. Rossi, R. Buonsanti
    ACS Energy Lett. 2022, 7, 1284-1291 (doi:10.1021/acsenergylett.2c00035)
  84. 2021

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

    M. Eichenberger, S. Hüppi, D. Patsch, N. Aeberli, R. Berweger, S. Dossenbach, E. Eichhorn, F. Flachsmann, L. Hortencio, F. Voirol, S. Vollenweider, U.T. Bornscheuer, R. Buller
    Angew. Chem. Int. Ed. 2021, 60, 26080-26086 (doi:10.1002/anie.202108037)
  86. 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)
  87. Atomically precise control in the design of low-nuclearity supported metal catalysts

    S. Mitchell, J. Pérez-Ramírez
    Nat. Rev. Mater. 2021, 6, 969-985 (doi:10.1038/s41578-021-00360-6)
  88. Carbon-supported bimetallic ruthenium-iridium catalysts for selective and stable hydrodebromination of dibromomethane

    A.J. Saadun, S. Mitchell, H. Bonchev, J. Pérez-Ramírez
    ChemCatChem 2021, 14, e202101915 (doi:10.1002/cctc.202101494)
  89. Chelation-assisted C-C bond activation of biphenylene by gold(I) halides

    H. Beucher, J. Schörgenhumer, E. Merino, C. Nevado
    Chem. Sci. 2021, 12, 15084-15089 (doi:10.1039/d1sc03814a)
  90. CO2 capture at medium to high temperature using solid oxide-based sorbents: fundamental aspects, mechanistic insights, and recent advances

    M.T. Dunstan, F. Donat, A.H. Bork, C.P. Grey, C.R. Müller
    Chem. Rev. 2021, 121, 12681-12745 (doi:10.1021/acs.chemrev.1c00100)
  91. Cobalt(III)-catalyzed diastereo- and enantioselective three-component CH functionalization

    A.G. Herraiz, N. Cramer
    ACS Catal. 2021, 11, 11938-11944 (doi:10.1021/acscatal.1c03153)
  92. 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)
  93. 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)
  94. Cu(I)-catalyzed gem-aminoalkynylation of diazo compounds: synthesis of fluorinated propargylic amines

    N.P. Ramirez, G. Pisella, J. Waser
    J. Org. Chem. 2021, 86, 10928-10938 (doi:10.1021/acs.joc.1c01423)
  95. 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)
  96. Diaryl ether formation merging photoredox and nickel catalysis

    L. Liu, C. Nevado
    Organometallics 2021, 40, 2188-2193 (doi:10.1021/acs.organomet.1c00018)
  97. 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)
  98. Direct photoexcitation of ethynylbenziodoxolones: an alternative to photocatalysis for alkynylation reactions

    S.G. E. Amos, D. Cavalli, F. Le Vaillant, J. Waser
    Angew. Chem. Int. Ed. 2021, 60, 23827-23834 (doi:10.1002/anie.202110257)
  99. Diversified sampling for batched bayesian optimization with determinantal point processes

    E. Nava, M. Mutný, A. Krause
  100. Dual valorization of lignin as a versatile and renewable matrix for enzyme immobilization and (flow) bioprocess engineering

    A.I. Benítez-Mateos, S. Bertella, J. Behaghel de Bueren, J.S. Luterbacher, F. Paradisi
    ChemSusChem 2021, 14, 3198-3207 (doi:10.1002/cssc.202100926)
  101. 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)
  102. Elucidating the structure-dependent selectivity of CuZn towards methane and ethanol in CO2 electroreduction using tailored Cu/ZnO precatalysts

    S. Behnaz Varandili, D. Stoian, J. Vavra, K. Rossi, J.R. Pankhurst, Y.T. Guntern, N. López, R. Buonsanti
    Chem. Sci. 2021, 12, 14484-14493 (doi:10.1039/d1sc04271h)
  103. Ethane-based catalytic process for vinyl chloride manufacture

    G. Zichittella, J. Pérez-Ramírez
    Angew. Chem. Int. Ed. 2021, 60, 24089-24095 (doi:10.1002/anie.202105851)
  104. Expansive quantum mechanical exploration of chemical reaction paths

    A. Baiardi, S.A. Grimmel, M. Steiner, P.L. Türtscher, J.P. Unsleber, T. Weymuth, M. Reiher
    Acc. Chem. Res. 2021, 55, 35-43 (doi:10.1021/acs.accounts.1c00472)
  105. 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)
  106. 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)
  107. 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)
  108. 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)
  109. Grand challenges on accelerating discovery in catalysis

    A. Toniato, A.C. Vaucher, T. Laino
    Catal. Today 2021, 387, 140-142 (doi:10.1016/j.cattod.2021.10.001)
  110. 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)
  111. 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)
  112. 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
    Catal. Today 2021, 387, 38-46 (doi:10.1016/j.cattod.2021.04.010)
  113. 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, 2573 (doi:10.1038/s41467-021-22951-1)
  114. Insights from operando and identical location (IL) techniques on the activation of electrocatalysts for the conversion of CO2: A mini-review

    A. Dutta, K. Kiran, M. Rahaman, I. Zelocualtecatl Montiel, P. Moreno-García, S. Vesztergom, J. Drnec, M. Oezaslan, P. Broekmann
    Chimia 2021, 75, 733-743 (doi:10.2533/chimia.2021.733)
  115. Learning single-cell perturbation responses using neural optimal transport

    C. Bunne, S.G. Stark, G. Gut, J. Sarabia del Castillo, K.V. Lehmann, L. Pelkmans, A. Krause, G. Rätsch
  116. Ligand locking on quantum dot surfaces via a mild reactive surface treatment

    A. Loiudice, O. Segura Lecina, A. Bornet, J.M. Luther, R. Buonsanti
    J. Am. Chem. Soc. 2021, 143, 13418-13427 (doi:10.1021/jacs.1c06777)
  117. 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)
  118. Methoxycyclization of 1,5-enynes by coinage metal catalysts: is gold always superior?

    M.D. Wodrich, C. Corminboeuf
    Helv. Chim. Acta 2021, 104, e2100134 (doi:10.1002/hlca.202100134)
  119. 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)
  120. Operando laser scattering: probing the evolution of local pH changes on complex electrode architectures

    V. Grozovski, P. Moreno-García, 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)
  121. Peering into buried interfaces with X-rays and electrons to unveil MgCO3 formation during CO2 capture in molten salt-promoted MgO

    A.H. Bork, M. Rekhtina, E. Willinger, P. Castro-Fernández, J. Drnec, P.M. Abdala, C.R. Müller
    Proc. Natl. Acad. Sci. U. S. A. 2021, 118, e2103971118 (doi:10.1073/pnas.2103971118)
  122. 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)
  123. Photocatalytic decarboxylative coupling of aliphatic N-hydroxyphthalimide esters with polyfluoroaryl nucleophiles

    X. Yi, R. Mao, L. Lavrencic, X. Hu
    Angew. Chem. Int. Ed. 2021, 60, 23557-23563 (doi:10.1002/anie.202108465)
  124. Photoredox catalytic three-component amidoazidation of 1,3-dienes

    D. Forster, W. Guo, Q. Wang, J. Zhu
    ACS Catal. 2021, 11, 10871-10877 (doi:10.1021/acscatal.1c03545)
  125. Planetary boundaries analysis of low-carbon ammonia production routes

    S.C. D’Angelo, S. Cobo, V. Tulus, A. Nabera, A.J. Martín, J. Pérez-Ramírez, G. Guillén-Gosálbez
    ACS Sustainable Chem. Eng. 2021, 9, 9740-9749 (doi:10.1021/acssuschemeng.1c01915)
  126. Planetary metrics for the absolute environmental sustainability assessment of chemicals

    V. Tulus, J. Pérez-Ramírez, G. Guillén-Gosálbez
    Green Chem. 2021, 23, 9881-9893 (doi:10.1039/d1gc02623b)
  127. 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
    ChemCatChem 2021, 13, 3247-3256 (doi:10.1002/cctc.202100235)
  128. 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)
  129. Preparation of recyclable and versatile porous poly(aryl thioether)s by reversible Pd-catalyzed CS/CS metathesis

    M.A. Rivero-Crespo, G. Toupalas, B. Morandi
    J. Am. Chem. Soc. 2021, 143, 21331-21339 (doi:10.1021/jacs.1c09884)
  130. 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)
  131. 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)
  132. Proximal optimal transport modeling of population dynamics

    C. Bunne, L. Meng-Papaxanthos, A. Krause, M. Cuturi
  133. 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)
  134. 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)
  135. Re-programming and optimization of a L-proline cis-4-hydroxylase for the cis-3-halogenation of its native substrate

    A. Papadopoulou, J. Meierhofer, F. Meyer, T. Hayashi, S. Schneider, E. Sager, R. Buller
    ChemCatChem 2021, 13, 3914-3919 (doi:10.1002/cctc.202100591)
  136. 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)
  137. 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)
  138. Scalable two-step annealing method for preparing ultra-high-density single-atom catalyst libraries

    X. Hai, S. Xi, S. Mitchell, K. Harrath, H. Xu, D. Faust Akl, D. Kong, J. Li, Z. Li, T. Sun, H. Yang, Y. Cui, C. Su, X. Zhao, J. Li, J. Pérez-Ramírez, J. Lu
    Nat. Nanotechnol. 2021, 17, 174-181 (doi:10.1038/s41565-021-01022-y)
  139. Sensing cox processes via posterior sampling and positive bases

    M. Mutný, A. Krause
  140. 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)
  141. 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)
  142. Structural insight into an atomic layer deposition (ALD) grown Al2O3 layer on Ni/SiO2: impact on catalytic activity and stability in dry reforming of methane

    S.M. Kim, A. Armutlulu, W.C. Liao, D. Hosseini, D. Stoian, Z. Chen, P.M. Abdala, C. Copéret, C.R. Müller
    Catal. Sci. Technol. 2021, 11, 7563-7577 (doi:10.1039/d1cy01149a)
  143. Structure sensitivity of nitrogen-doped carbon-supported metal catalysts in dihalomethane hydrodehalogenation

    A.J. Saadun, A. Ruiz-Ferrando, S. Büchele, D. Faust Akl, N. López, J. Pérez-Ramírez
    J. Catal. 2021, 404, 291-305 (doi:10.1016/j.jcat.2021.10.008)
  144. Suppression of the hydrogen evolution reaction is the key: selective electrosynthesis of formate from CO2 over porous In55Cu45 catalysts

    M. Rahaman, K. Kiran, I. Zelocualtecatl Montiel, A. Dutta, P. Broekmann
    ACS Appl. Mater. Interfaces 2021, 13, 35677-35688 (doi:10.1021/acsami.1c07829)
  145. 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)
  146. The capping agent is the key: structural alterations of Ag NPs during CO2 electrolysis probed in a zero-gap gas-flow configuration

    M. Liu, Y. Kong, H. Hu, N. Kovács, C. Sun, I. Zelocualtecatl Montiel, M. de Jesús Gálvez Vázquez, Y. Hou, M. Mirolo, I. Martens, J. Drnec, S. Vesztergom, P. Broekmann
    J. Catal. 2021, 404, 371-382 (doi:10.1016/j.jcat.2021.10.016)
  147. The role of hydrogen in heavy transport to operate within planetary boundaries

    A. Valente, V. Tulus, Á. Galán-Martín, M.A.J. Huijbregts, G. Guillén-Gosálbez
    Sustainable Energy Fuels 2021, 5, 4637-4649 (doi:10.1039/d1se00790d)
  148. Theory-guided enhancement of CO2 reduction to ethanol on AgCu tandem catalysts via particle-size effects

    P. Iyengar, M.J. Kolb, J. Pankhurst, F. Calle-Vallejo, R. Buonsanti
    ACS Catal. 2021, 11, 13330-13336 (doi:10.1021/acscatal.1c03717)
  149. Tosyloxybenziodoxolone: a platform for performing the umpolung of alkynes in one-pot transformations

    J. Borrel, J. Waser
    Org. Lett. 2021, 24, 142-146 (doi:10.1021/acs.orglett.1c03771)
  150. Toward reliable and accessible ammonia quantification in the electrocatalytic reduction of nitrogen

    A.J. Martín, F.L.P. Veenstra, J. Lüthi, R. Verel, J. Pérez-Ramírez
    Chem Catalysis 2021, 1, 1505-1518 (doi:10.1016/j.checat.2021.10.002)
  151. 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)
  152. 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-García, Y.A. Hou, H.A. Hu, B.J. Wiley, S. Vesztergom, P. Broekmann
    Chimia 2021, 75, 163-168 (doi:10.2533/chimia.2021.163)
  153. ZnO-promoted inverse ZrO2-Cu Catalysts for CO2-based methanol synthesis under mild conditions

    T. Zou, T. Pinheiro Araújo, F. Krumeich, C. Mondelli, J. Pérez-Ramírez
    ACS Sustainable Chem. Eng. 2021, 10, 81-90 (doi:10.1021/acssuschemeng.1c04751)
  154. 2020

  155. 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)
  156. 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)
  157. 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)
  158. 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)
  159. 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)
  160. 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)
  161. Learning graph models for retrosynthesis prediction

    V.R. Somnath, C. Bunne, C.W. Coley, A. Krause, R. Barzilay
  162. 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)
  163. 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)
  164. 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)
  165. 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)
  166. 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)
  167. 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, 4874 (doi:10.1038/s41467-020-18671-7)
  168. 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)