Research

Using NMR spectroscopy, the group develops research topics from spin dynamics and new experiments to the structures of photovoltaic perovskites. See below for some key recent publications.

Dye Sensitized Solid-State NMR Spectroscopy

• “Light-Induced 1H NMR Hyperpolarization in Solids at 9.4 and 21.1 T,” F. De Biasi, G. Karthikeyan, M. Visegrádi, M. Levien, M.A. Hope, P.J. Brown, M.R. Wasielewski, O. Ouari, L. Emsley, J. Am. Chem. Soc. 146, 19667 (2024)
• “Magic Angle Spinning Solid-State 13C Photochemically Induced Dynamic Nuclear Polarization by a Synthetic Donor–Chromophore–Acceptor System at 9.4 T,” F. De Biasi, M.A. Hope, Y. Qiu, P.J. Brown, M. Visegrádi, O. Ouari, M.R. Wasielewski, L. Emsley, J. Phys. Chem. Lett. 15, 5488 (2024)
• “Optically Enhanced Solid-State 1H NMR Spectroscopy,” F. De Biasi, M.A. Hope, C.E. Avalos, G. Karthikeyan, G. Casano, A. Mishra, S. Badoni, G. Stevanato, D.J. Kubicki, J. Milani, J.-P. Ansermet, A.J. Rossini, M. Lelli, O. Ouari, L. Emsley, J. Am. Chem. Soc. 145, 14874 (2023)

NMR Crystallography

• L. Emsley, “NMR Crystallography” Faraday Discuss. (2024)
• “Atomic-level structure determination of amorphous molecular solids by NMR,” M. Cordova, P. Moutzouri, S.O. Nilsson Lill, A. Cousen, M. Kearns, S.T. Norberg, A. Svensk Ankarberg, J. McCabe, A.C. Pinon, S. Schantz, L. Emsley, Nature Communications 14, 5138 (2023)
• “Chemical Shift-Dependent Interaction Maps in Molecular Solids,”M. Cordova, L. Emsley,  J. Am. Chem. Soc. 145, 16109 (2023)
• “A machine learning model of chemical shifts for chemically and structurally diverse molecular solids,” M. Cordova, E.A. Engel, A. Stefaniuk, F. Paruzzo, A. Hofstetter, M. Ceriotti, L. Emsley, J. Phys. Chem. C 126, 16710 (2022)
• M. Baias, J. N. Dumez, P. H. Svensson, S. Schantz, G. M. Day, L. Emsley, “De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography.” J. Am. Chem. Soc. 135, 17501 (2013)

Dynamic Nuclear Polarisation Enhanced NMR Spectroscopy

• A. Venkatesh, G. Casano, R. Wei, Y. Rao, H. Lingua, H. Karoui, M. Yulikov, O. Ouari, L. Emsley, “Rational Design of Dinitroxide Polarizing Agents for Dynamic Nuclear Polarization to Enhance Overall NMR Sensitivity,” Angew. Chem. 136, e202317337 (2024)
• Y. Rao, F. De Biasi, R. Wei, C. Copéret, L. Emsley, “Probing Homogeneous Catalysts and Precatalysts in Solution by Exchange-Mediated Overhauser Dynamic Nuclear Polarization NMR” J. Am. Chem. Soc. 146, 12587 (2024)
• N.A. Prisco, A.C. Pinon, L. Emsley, B.F. Chmelka, “Scaling analyses for hyperpolarization transfer across a spin-diffusion barrier and into bulk solid media,” Phys. Chem. Chem. Phys. 23, 1006 (2021)
• A. J. Rossini, A. Zagdoun, F. Hegner, M. Schwarzwalder, D. Gajan, C. Coperet, A. Lesage, L. Emsley, “Dynamic Nuclear Polarization NMR Spectroscopy of Microcrystalline Solids.” J. Am. Chem. Soc. 134, 16899-16908 (2012)
• A. Lesage, M. Lelli, D. Gajan, M. A. Caporini, V. Vitzthum, P. Mieville, J. Alauzun, A. Roussey, C. Thieuleux, A. Mehdi, G. Bodenhausen, C. Coperet, L. Emsley, “Surface Enhanced NMR Spectroscopy by Dynamic Nuclear Polarization.” J. Am. Chem. Soc. 132, 15459-15461 (2010)

Spin Dynamics

• “Observation of 1H-1H J-couplings in fast magic-angle-spinning solid-state NMR spectroscopy,” D. Torodii, J.B. Holmes, K. Grohe, R. de Oliveira-Silva, S. Wegner, D. Sakellariou, L. Emsley, Nature Communications 15, 10799 (2024)
• “Maximizing Relayed 1H Hyperpolarization Transfer by Slow-Fast MAS NMR Spectroscopy,” S. Badoni, P. Berruyer, L. Niccoli, A. Lesage, L. Emsley, J. Phys. Chem. A (2024)
• “Two‐dimensional Pure Isotropic Proton Solid State NMR,” P. Moutzouri, M. Cordova, B. Simões de Almeida, D. Torodii, L. Emsley, Angew. Chem. Int. Ed. 62, e2023019633 (2023)
• “Fast remote correlation experiments for 1H homonuclear decoupling in solids,” P. Moutzouri, B.S. de Almeida, L. Emsley, J. Magn. Reson. 321, 106856 (2020)
• “Dynamic nuclear polarization enhancement of 200 at 21.15 T enabled by 65 kHz magic angle spinning,” P. Berruyer, S. Björgvinsdóttir, A. Bertarello, G. Stevanato, Y. Rao, G. Karthikeyan, G. Casano, O. Ouari, M. Lelli, C. Reiter, F. Engelke, L. Emsley, J. Phys. Chem. Lett. 11, 8386 (2020)

Materials Science

• “A complete picture of cation dynamics in hybrid perovskite materials from solid-state NMR spectroscopy,” A. Mishra, M.A. Hope, M. Gratzel, L. Emsley, J. Am. Chem. Soc. 145, 978 (2022)
• “Atomic-level structure determination of amorphous molecular solids by NMR,” M. Cordova, P. Moutzouri, S.O. Nilsson Lill, A. Cousen, M. Kearns, S.T. Norberg, A. Svensk Ankarberg, J. McCabe, A.C. Pinon, S. Schantz, L. Emsley, Nature Communications 14, 5138 (2023)
• “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. 144, 3998 (2022)
• “NMR spectroscopy probes microstructure, dynamics and doping of metal halide perovskites,” D.J. Kubicki, S.D. Stranks, C.P. Grey, L. Emsley, Nature Reviews Chemistry 5, 624 (2021)
• “The atomic-level structure of cementitious calcium aluminate silicate hydrate,” A. Kunhi Mohamed, P. Moutzouri, P. Berruyer, B.J. Walder, J. Siramanont, M. Harris, M. Negroni, S.C. Galmarini, S.C. Parker, K.L. Scrivener, L. Emsley, P. Bowen, J. Am. Chem. Soc. 142, 11060 (2020)

Machine Learning

• “Pure isotropic proton NMR spectra in solids using deep learning,” M. Cordova, P. Moutzouri, B. Simões de Almeida, D. Torodii, L. Emsley, Angew. Chem. Int. Ed. 62, e202216607 (2023)
• “A machine learning model of chemical shifts for chemically and structurally diverse molecular solids,” M. Cordova, E.A. Engel, A. Stefaniuk, F. Paruzzo, A. Hofstetter, M. Ceriotti, L. Emsley, J. Phys. Chem. C 126, 16710 (2022)
• “De Novo Crystal Structure Determination from Machine Learned Chemical Shifts,” M. Balodis, M. Cordova, A. Hofstetter, G.M. Day, L. Emsley, J. Am. Chem. Soc. 144, 7215 (2022)
• “Chemical shifts in molecular solids by machine learning,” F.M. Paruzzo, A. Hofstetter, F. Musil, S. De, M. Ceriotti, L. Emsley, Nature communications 9, 4501 (2018)

 

Coworkers Around the World

Our work involves several collaborations at various moments with internationally renowned groups all over the world. For example, recent collaborators that have led to publications have included :

C. Copéret (ETH Zürich), M. Grätzel (EPFL), B.F. Chmelka (UCSB), K. Scrivener (EPFL), M. Blackledge (Grenoble), M. Ceriotti (EPFL), P.J. Grandinetti (Ohio-State), H. Oschkinat (Berlin), O. Ouari (Marseille), M. Kovalenko (ETH Zürich), M. Lelli (Florence), A. Lesage (Lyon).