Publications

2025

Dopamine Dopes the Performance of Perovskite Solar Cells

F. Ansari; L. Zheng; L. Pfeifer; F. T. Eickemeyer; S. M. Zakeeruddin et al. 

Advanced Materials. 2025. DOI : 10.1002/adma.202501075.

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Surface enhanced nuclear magnetic resonance spectroscopy at solid-liquid interfaces using Overhauser dynamic nuclear polarization

Y. Rao; D. Gioffrè; M. Levien; M. Wörle; P. Pandey et al. 

Journal of the American Chemical Society. 2025. DOI : 10.1021/jacs.5c04452.

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Systematic Evaluation of Polarizing Agents for Dynamic Nuclear Polarization Enhanced NMR

R. Wei; G. Casano; Y. Zhang; I. M. Gierbolini-Colón; Y. Rao et al. 

Angewandte Chemie. 2025. DOI : 10.1002/ange.202505944.

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Three-Dimensional Atomic-Level Structure of an Amorphous Glucagon-Like Peptide-1 Receptor Agonist

D. Torodii; M. Cordova; J. B. Holmes; P. Moutzouri; T. Casalini et al. 

Journal of the American Chemical Society. 2025. DOI : 10.1021/jacs.5c01925.

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Strain-induced rubidium incorporation into wide-bandgap perovskites reduces photovoltage loss

L. Zheng; M. Wei; F. T. Eickemeyer; J. Gao; B. Huang et al. 

Science. 2025. Vol. 388, num. 6742, p. 88 – 95. DOI : 10.1126/science.adt3417.

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Structure determination by NMR Crystallography, from microcrystalline powders to amorphous molecular solids

L. Emsley 

Structural Dynamics. 2025. Vol. 12, num. 2_Supplement, p. A112 – A112. DOI : 10.1063/4.0000421.

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1H–19F cross-polarization magic angle spinning dynamic nuclear polarization NMR investigation of advanced pharmaceutical formulations

M. Šoltésová; A. C. Pinon; F. Aussenac; J. Schlagnitweit; C. Reiter et al. 

Journal of Magnetic Resonance. 2025. Vol. 371, p. 107827. DOI : 10.1016/j.jmr.2024.107827.

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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 et al. 

Nature Communications. 2025. Vol. 15, p. 10799. DOI : 10.1038/s41467-024-55126-9.

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2024

Solid Effect Dynamic Nuclear Polarization Enhancement of >500 at 9.4 T

R. Wei; Y. Rao; A. Venkatesh; L. Emsley 

The Journal of Physical Chemistry Letters. 2024. Vol. 2024, num. 15, p. 12408 – 12415. DOI : 10.1021/acs.jpclett.4c03147.

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Stabilization of highly efficient perovskite solar cells with a tailored supramolecular interface

C. Zhao; Z. Zhou; M. Almalki; M. A. Hope; J. Zhao et al. 

Nature communications. 2024. Vol. 15, num. 1. DOI : 10.1038/s41467-024-51550-z.

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An Efficient and Stable Polarizing Agent for In-Cell Magic-Angle Spinning Dynamic Nuclear Polarization NMR Spectroscopy

P. Berruyer; A. Bertarello; A. Venkatesh; M. Mazzanti; L. Emsley 

The journal of physical chemistry letters. 2024. Vol. 15, num. 46, p. 11601 – 11607. DOI : 10.1021/acs.jpclett.4c02709.

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Mechanism of Solid-State 1H Photochemically Induced Dynamic Nuclear Polarization in a Synthetic Donor-Chromophore-Acceptor at 0.3 T

M. Levien; F. De Biasi; G. Karthikeyan; G. Casano; M. Visegrádi et al. 

The journal of physical chemistry letters. 2024. Vol. 15, num. 44, p. 11097 – 11103. DOI : 10.1021/acs.jpclett.4c02805.

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Light-Induced Metallic and Paramagnetic Defects in Halide Perovskites from Magnetic Resonance

A. Mishra; M. A. Hope; L. Emsley 

Acs Energy Letters. 2024. Vol. 9, num. 10, p. 5074 – 5080. DOI : 10.1021/acsenergylett.4c02557.

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Efficient DNP at high fields and fast MAS with antenna-sensitized dinitroxides

L. Niccoli; G. Casano; G. Menzildjian; M. Yulikov; T. Robinson et al. 

Chemical Science. 2024. Vol. 15, num. 40, p. 16582 – 16593. DOI : 10.1039/d4sc04473h.

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Spiers Memorial Lecture: NMR crystallography

L. Emsley 

Faraday discussions. 2024. Vol. 255, p. 9 – 45. DOI : 10.1039/d4fd00151f.

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Maximizing Relayed 1H Hyperpolarization Transfer by Slow-Fast MAS NMR Spectroscopy

S. Badoni; P. Berruyer; L. Niccoli; A. Lesage; L. Emsley 

The journal of physical chemistry. A. 2024. Vol. 128, num. 33, p. 7005 – 7012. DOI : 10.1021/acs.jpca.4c02452.

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Observation of Transient Prenucleation Species of Calcium Carbonate by DNP-Enhanced NMR

M. Balodis; B. F. Chmelka; Y. Rao; M. L. Kellner; J. Meibom et al. 

The journal of physical chemistry letters. 2024. Vol. 15, num. 31, p. 7954 – 7961. DOI : 10.1021/acs.jpclett.4c01588.

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Hydrogen Diffusion in Hybrid Perovskites from Exchange NMR

M. A. Hope; A. Mishra; L. Emsley 

CHEMISTRY OF MATERIALS. 2024. Vol. 36, num. 15, p. 7525 – 7532. DOI : 10.1021/acs.chemmater.4c01498.

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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 et al. 

Journal of the American Chemical Society. 2024. Vol. 146, num. 29, p. 19667 – 19672. DOI : 10.1021/jacs.4c06151.

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Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography

J. B. Holmes; D. Torodii; M. Balodis; M. Cordova; A. Hofstetter et al. 

Faraday discussions. 2024. Vol. 255, p. 342 – 354. DOI : 10.1039/d4fd00078a.

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Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning

D. Torodii; J. B. Holmes; P. Moutzouri; S. O. Nilsson Lill; M. Cordova et al. 

Faraday discussions. 2024. Vol. 255, p. 143 – 158. DOI : 10.1039/d4fd00076e.

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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. Visegradi et al. 

The Journal of Physical Chemistry Letters. 2024. Vol. 15, num. 20, p. 5488 – 5494. DOI : 10.1021/acs.jpclett.4c01121.

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Probing Homogeneous Catalysts and Precatalysts in Solution by Exchange-Mediated Overhauser Dynamic Nuclear Polarization NMR

Y. Rao; F. De Biasi; R. Wei; C. Copéret; L. Emsley 

Journal of the American Chemical Society. 2024. Vol. 146, num. 18, p. 12587 – 12594. DOI : 10.1021/JACS.4C01570.

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Speciation of Lanthanide Metal Ion Dopants in Microcrystalline All-Inorganic Halide Perovskite CsPbCl3

D. J. Kubicki; D. Prochowicz; A. Hofstetter; A. Ummadisingu; L. Emsley 

Journal Of The American Chemical Society. 2024. Vol. 146, num. 14, p. 9554 – 9563. DOI : 10.1021/jacs.3c11427.

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Optimal sensitivity for 1H detected relayed DNP of organic solids at fast MAS

S. Badoni; P. Berruyer; L. Emsley 

Journal of Magnetic Resonance. 2024. Vol. 360, p. 107645. DOI : 10.1016/j.jmr.2024.107645.

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Axial-Equatorial Halide Ordering in Layered Hybrid Perovskites from Isotropic-Anisotropic 207Pb NMR

M. A. Hope; M. Cordova; A. Mishra; U. Gunes; A. Caiazzo et al. 

Angewandte Chemie International Edition. 2024. DOI : 10.1002/anie.202314856.

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Rational Design of Dinitroxide Polarizing Agents for Dynamic Nuclear Polarization to Enhance Overall NMR Sensitivity

A. Venkatesh; G. Casano; R. Wei; Y. Rao; H. Lingua et al. 

Angewandte Chemie International Edition. 2024. Vol. 63, num. 9, p. e202317337. DOI : 10.1002/anie.202317337.

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Formamidinium Incorporates into Rb-based Non-Perovskite Phases in Solar Cell Formulations

U. Gunes; M. A. Hope; Y. Zhang; L. Zheng; L. Pfeifer et al. 

Angewandte Chemie International Edition. 2024. DOI : 10.1002/anie.202416938.

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2023

Hierarchy of the Components in Spray-Dried, Protein-Excipient Particles Using DNP-Enhanced NMR Spectroscopy

P. Berruyer; M. Lindkvist; S. Gracin; T. Starciuc; A. Bertarello et al. 

Molecular Pharmaceutics. 2023. Vol. 20, num. 11, p. 5682 – 5689. DOI : 10.1021/acs.molpharmaceut.3c00539.

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Barriers to resolution in 1H NMR of rotating solids

B. S. de Almeida; D. Torodii; P. Moutzouri; L. Emsley 

Journal of Magnetic Resonance. 2023. Vol. 355, p. 107557. DOI : 10.1016/j.jmr.2023.107557.

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Atomic-level structure determination of amorphous molecular solids by NMR

M. Cordova; P. Moutzouri; S. O. Nilsson Lill; A. Cousen; M. Kearns et al. 

Nature Communications. 2023. Vol. 14, num. 1, p. 5138. DOI : 10.1038/s41467-023-40853-2.

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Chemical Shift-Dependent Interaction Maps in Molecular Solids

M. Cordova; L. Emsley 

Journal Of The American Chemical Society. 2023. Vol. 145, num. 29, p. 16109 – 16117. DOI : 10.1021/jacs.3c04538.

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Dynamic nuclear polarisation of 1H in Gd-doped In(OH)3

M. A. Hope; Y. Zhang; A. Venkatesh; L. Emsley 

Journal of Magnetic Resonance. 2023. Vol. 353, p. 107509. DOI : 10.1016/j.jmr.2023.107509.

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Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

A. Venkatesh; G. Casano; Y. Rao; F. De Biasi; F. A. Perras et al. 

Angewandte Chemie International Edition. 2023. DOI : 10.1002/anie.202304844.

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Imaging Radial Distribution Functions of Complex Particles by Relayed Dynamic Nuclear Polarization

P. Berruyer; C. Cibaka-Ndaya; A. Pinon; C. Sanchez; G. L. Drisko et al. 

Journal of the American Chemical Society. 2023. DOI : 10.1021/jacs.3c01279.

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Two-dimensional Pure Isotropic Proton Solid State NMR

P. Moutzouri; M. Cordova; B. S. de Almeida; D. Torodii; L. Emsley 

Angewandte Chemie International Edition. 2023. Vol. 62, num. 21, p. e202301963. DOI : 10.1002/anie.202301963.

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Improvements in Resolution of 1H NMR of Solids

B. S. de Almeida; L. Emsley 

Chimia. 2023. Vol. 77, num. 4, p. 212 – 216. DOI : 10.2533/chimia.2023.212.

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Light-Induced Halide Segregation in 2D and Quasi-2D Mixed-Halide Perovskites

K. Datta; A. Caiazzo; M. A. Hope; J. Li; A. Mishra et al. 

Acs Energy Letters. 2023. DOI : 10.1021/acsenergylett.3c00160.

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Pure Isotropic Proton NMR Spectra in Solids using Deep Learning

M. Cordova; P. Moutzouri; B. S. de Almeida; D. Torodii; L. Emsley 

Angewandte Chemie International Edition. 2023. Vol. 62, num. 8, p. e202216607. DOI : 10.1002/anie.202216607.

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Cooperative passivation of perovskite solar cells by alkyldimethylammonium halide amphiphiles

E. A. R. Alharbi; A. Krishna; N. Lempesis; M. Dankl; I. Mosquera-Lois et al. 

Joule. 2023. Vol. 7, num. 1, p. 183 – 200. DOI : 10.1016/j.joule.2022.11.013.

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Dynamic Nuclear Polarization of Inorganic Halide Perovskites

A. Mishra; M. A. Hope; G. Stevanato; D. J. Kubicki; L. Emsley 

Journal of Physical Chemistry C. 2023. Vol. 127, num. 23, p. 11094 – 11102. DOI : 10.1021/acs.jpcc.3c01527.

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A Complete Picture of Cation Dynamics in Hybrid Perovskite Materials from Solid-State NMR Spectroscopy

A. Mishra; M. A. Hope; M. Gratzel; L. Emsley 

Journal Of The American Chemical Society. 2023. Vol. 145, num. 2, p. 978 – 990. DOI : 10.1021/jacs.2c10149.

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2022

Atomic-Level Structure of Zinc-Modified Cementitious Calcium Silicate Hydrate

A. Morales-Melgares; Z. Casar; P. Moutzouri; A. Venkatesh; M. Cordova et al. 

Journal Of The American Chemical Society. 2022. Vol. 144, num. 50, p. 22915 – 22924. DOI : 10.1021/jacs.2c06749.

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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 et al. 

Journal Of Physical Chemistry C. 2022. Vol. 126, num. 39, p. 16710 – 16720. DOI : 10.1021/acs.jpcc.2c03854.

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H-1 Hyperpolarization of Solutions by Overhauser Dynamic Nuclear Polarization with C-13-H-1 Polarization Transfer

Y. Rao; A. Venkatesh; P. Moutzouri; L. Emsley 

The Journal of Physical Chemistry Letters. 2022. Vol. 13, num. 33, p. 7749 – 7755. DOI : 10.1021/acs.jpclett.2c01956.

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Dynamic Nuclear Polarization Enables NMR of Surface Passivating Agents on Hybrid Perovskite Thin Films

A. Mishra; M. A. Hope; M. Almalki; L. Pfeifer; S. M. Zakeeruddin et al. 

Journal Of The American Chemical Society. 2022. Vol. 144, num. 33, p. 15175 – 15184. DOI : 10.1021/jacs.2c05316.

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Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3

A. Mishra; D. J. Kubicki; A. Boziki; R. D. Chavan; M. Dankl et al. 

Acs Energy Letters. 2022. Vol. 7, num. 8, p. 2745 – 2752. DOI : 10.1021/acsenergylett.2c00877.

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Reply to “Inconsistencies in the specific nucleobase pairing motif prone to photodimerization in a MOF nanoreactor”

S. L. Anderson; P. G. Boyd; A. Gladysiak; T. N. Nguyen; R. G. Palgrave et al. 

Nature Communications. 2022. Vol. 13, num. 1, p. 4486. DOI : 10.1038/s41467-022-30193-y.

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Design Principles for the Development of Gd(III) Polarizing Agents for Magic Angle Spinning Dynamic Nuclear Polarization

Y. Rao; C. T. Palumbo; A. Venkatesh; M. Keener; G. Stevanato et al. 

Journal Of Physical Chemistry C. 2022. Vol. 126, num. 27, p. 11310 – 11317. DOI : 10.1021/acs.jpcc.2c01721.

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H-1 Detected Relayed Dynamic Nuclear Polarization

P. Berruyer; A. Bertarello; S. Bjoergvinsdottir; M. Lelli; L. Emsley 

Journal Of Physical Chemistry C. 2022. Vol. 126, num. 17, p. 7564 – 7570. DOI : 10.1021/acs.jpcc.2c01077.

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De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

M. Balodis; M. Cordova; A. Hofstetter; G. M. Day; L. Emsley 

Journal Of The American Chemical Society. 2022. Vol. 144, num. 16, p. 7215 – 7223. DOI : 10.1021/jacs.1c13733.

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In-Cell Quantification of Drugs by Magic-Angle Spinning Dynamic Nuclear Polarization NMR

A. Bertarello; P. Berruyer; M. Artelsmair; C. S. Elmore; S. Heydarkhan-Hagvall et al. 

Journal Of The American Chemical Society. 2022. Vol. 144, num. 15, p. 6734 – 6741. DOI : 10.1021/jacs.1c12442.

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Spatial Distribution of Functional Groups in Cellulose Ethers by DNP-Enhanced Solid-State NMR Spectroscopy

P. Berruyer; P. Moutzouri; M. Gericke; D. Jakobi; M. Bardet et al. 

Macromolecules. 2022. Vol. 55, num. 7, p. 2952 – 2958. DOI : 10.1021/acs.macromol.2c00061.

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Efficient and Stable Large Bandgap MAPbBr(3) Perovskite Solar Cell Attaining an Open Circuit Voltage of 1.65 V

H. Zhu; L. Pan; F. T. Eickemeyer; M. A. Hope; O. Ouellette et al. 

Acs Energy Letters. 2022. Vol. 7, num. 3, p. 1112 – 1119. DOI : 10.1021/acsenergylett.1c02431.

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Hyperpolarized Solution-State NMR Spectroscopy with Optically Polarized Crystals

T. R. Eichhorn; A. J. Parker; F. Josten; C. Mueller; J. Scheuer et al. 

Journal Of The American Chemical Society. 2022. Vol. 144, num. 6, p. 2511 – 2519. DOI : 10.1021/jacs.1c09119.

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Colloidal-ALD Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex

O. Segura Lecina; M. A. Hope; A. Venkatesh; S. Björgvinsdóttir; K. Rossi et al. 

Journal of the American Chemical Society. 2022. Vol. 144, num. 9, p. 3998 – 4008. DOI : 10.1021/jacs.1c12538.

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2021

Multi-Length Scale Structure of 2D/3D Dion-Jacobson Hybrid Perovskites Based on an Aromatic Diammonium Spacer

A. Ummadisingu; A. Mishra; D. J. Kubicki; T. LaGrange; A. Ducinskas et al. 

Small. 2021.  p. 2104287. DOI : 10.1002/smll.202104287.

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Bayesian probabilistic assignment of chemical shifts in organic solids

M. Cordova; M. Balodis; B. S. de Almeida; M. Ceriotti; L. Emsley 

Science Advances. 2021. Vol. 7, num. 48, p. eabk2341. DOI : 10.1126/sciadv.abk2341.

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Endogenous O-17 Dynamic Nuclear Polarization of Gd-Doped CeO2 from 100 to 370 K

M. A. Hope; S. Bjorgvinsdottir; D. M. Halat; G. Menzildjian; Z. Wang et al. 

Journal Of Physical Chemistry C. 2021. Vol. 125, num. 34, p. 18799 – 18809. DOI : 10.1021/acs.jpcc.1c04479.

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Theory and simulations of homonuclear three-spin systems in rotating solids

B. S. de Almeida; P. Moutzouri; G. Stevanato; L. Emsley 

Journal Of Chemical Physics. 2021. Vol. 155, num. 8, p. 084201. DOI : 10.1063/5.0055583.

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Naphthalenediimide/Formamidinium-Based Low-Dimensional Perovskites

A. Mishra; P. Ahlawat; G. C. Fish; F. Jahanbakhshi; M. Mladenovic et al. 

Chemistry of Materials. 2021. Vol. 33, num. 16, p. 6412 – 6420. DOI : 10.1021/acs.chemmater.1c01635.

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Pure Isotropic Proton Solid State NMR

P. Moutzouri; B. S. de Almeida; D. Torodii; L. Emsley 

Journal Of The American Chemical Society. 2021. Vol. 143, num. 26, p. 9834 – 9841. DOI : 10.1021/jacs.1c03315.

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Quantification of magic angle spinning dynamic nuclear polarization NMR spectra

A. Bertarello; P. Berruyer; U. Skantze; S. Sardana; M. Sardana et al. 

Journal of Magnetic Resonance. 2021. Vol. 329, p. 107030. DOI : 10.1016/j.jmr.2021.107030.

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Two-step immobilization of metronidazole prodrug on TEMPO cellulose nanofibrils through thiol-yne click chemistry for in situ controlled release

H. Durand; I. Baussanne; M. Demeunynck; J. Viger-Gravel; L. Emsley et al. 

Carbohydrate Polymers. 2021. Vol. 262, p. 117952. DOI : 10.1016/j.carbpol.2021.117952.

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Multimodal host–guest complexation for efficient and stable perovskite photovoltaics

H. Zhang; F. T. Eickemeyer; Z. Zhou; M. Mladenović; F. Jahanbakhshi et al. 

Nature Communications. 2021. Vol. 12, num. 1, p. 3383. DOI : 10.1038/s41467-021-23566-2.

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High Sensitivity Detection of a Solubility Limiting Surface Transformation of Drug Particles by DNP SENS

J. Viger-Gravel; A. C. Pinon; S. Bjoergvinsdottir; U. Skantze; A. S. Ankarberg et al. 

Journal Of Pharmaceutical Sciences. 2021. Vol. 110, num. 6, p. 2452 – 2456. DOI : 10.1016/j.xphs.2020.12.037.

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Structure determination of an amorphous drug through large-scale NMR predictions

M. Cordova; M. Balodis; A. Hofstetter; F. Paruzzo; S. O. N. Lill et al. 

Nature Communications. 2021. Vol. 12, num. 1, p. 2964. DOI : 10.1038/s41467-021-23208-7.

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Decoupling the effects of defects on efficiency and stability through phosphonates in stable halide perovskite solar cells

H. Xie; Z. Wang; Z. Chen; C. Pereyra; M. Pols et al. 

Joule. 2021. Vol. 5, num. 5, p. 1246 – 1266. DOI : 10.1016/j.joule.2021.04.003.

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Benzylammonium‐Mediated Formamidinium Lead Iodide Perovskite Phase Stabilization for Photovoltaics

A. Q. Alanazi; M. H. Almalki; A. Mishra; D. J. Kubicki; Z. Wang et al. 

Advanced Functional Materials. 2021.  p. 2101163. DOI : 10.1002/adfm.202101163.

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Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells

J. Jeong; M. Kim; J. Seo; H. Lu; P. Ahlawat et al. 

Nature. 2021. Vol. 592, num. 7854, p. 381 – 385. DOI : 10.1038/s41586-021-03406-5.

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The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

P. Moutzouri; L. Emsley 

Chimia. 2021. Vol. 75, num. 4, p. 272 – 275. DOI : 10.2533/chimia.2021.272.

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Bulk Hyperpolarization of Inorganic Materials

S. Bjorgvinsdottir; L. Emsley 

Chimia. 2021. Vol. 75, num. 4, p. 333 – 337. DOI : 10.2533/chimia.2021.333.

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Advanced characterization of regioselectively substituted methylcellulose model compounds by DNP enhanced solid-state NMR spectroscopy

P. Berruyer; M. Gericke; P. Moutzouri; D. Jakobi; M. Bardet et al. 

Carbohydrate Polymers. 2021. Vol. 262, p. 117944. DOI : 10.1016/j.carbpol.2021.117944.

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Similarities and Differences among Protein Dynamics Studied by Variable Temperature Nuclear Magnetic Resonance Relaxation

B. Busi; J. R. Yarava; A. Bertarello; F. Freymond; W. Adamski et al. 

The Journal of Physical Chemistry B. 2021. Vol. 125, num. 9, p. 2212 – 2221. DOI : 10.1021/acs.jpcb.0c10188.

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Unravelling the Behavior of Dion-Jacobson Layered Hybrid Perovskites in Humid Environments

A. Ducinskas; G. Y. Kim; D. Moia; A. Senocrate; Y-R. Wang et al. 

Acs Energy Letters. 2021. Vol. 6, num. 2, p. 337 – 344. DOI : 10.1021/acsenergylett.0c02344.

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Iron incorporation in synthetic precipitated calcium silicate hydrates

J. Siramanont; B. J. Walder; L. Emsley; P. Bowen 

Cement and Concrete Research. 2021. Vol. 142, p. 106365. DOI : 10.1016/j.cemconres.2021.106365.

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Nanoscale Phase Segregation in Supramolecular π-Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography

M. A. Hope; T. Nakamura; P. Ahlawat; A. Mishra; M. Cordova et al. 

Journal of the American Chemical Society. 2021. Vol. 143, num. 3, p. 1529 – 1538. DOI : 10.1021/jacs.0c11563.

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A Magic Angle Spinning Activated O-17 DNP Raser

M. A. Hope; S. Bjorgvinsdottir; C. P. Grey; L. Emsley 

The Journal of Physical Chemistry Letters. 2021. Vol. 12, num. 1, p. 345 – 349. DOI : 10.1021/acs.jpclett.0c03457.

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Scaling analyses for hyperpolarization transfer across a spin-diffusion barrier and into bulk solid media

N. A. Prisco; A. C. Pinon; L. Emsley; B. F. Chmelka 

Physical Chemistry Chemical Physics. 2021. Vol. 23, num. 2, p. 1006 – 1020. DOI : 10.1039/d0cp03195j.

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2020

Hyperpolarization transfer pathways in inorganic materials

S. Björgvinsdóttir; P. Moutzouri; B. J. Walder; N. Matthey; L. Emsley 

Journal of Magnetic Resonance. 2020. Vol. 323, p. 106888. DOI : 10.1016/j.jmr.2020.106888.

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Crown Ether Modulation Enables over 23% Efficient Formamidinium-Based Perovskite Solar Cells

T-S. Su; F. T. Eickemeyer; M. A. Hope; F. Jahanbakhshi; M. Mladenovic et al. 

Journal Of The American Chemical Society. 2020. Vol. 142, num. 47, p. 19980 – 19991. DOI : 10.1021/jacs.0c08592.

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Multimodal Response to Copper Binding in Superoxide Dismutase Dynamics

M. Bonaccorsi; M. J. Knight; T. Le Marchand; H. R. W. Dannatt; T. Schubeis et al. 

Journal Of The American Chemical Society. 2020. Vol. 142, num. 46, p. 19660 – 19667. DOI : 10.1021/jacs.0c09242.

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Fast remote correlation experiments for 1H homonuclear decoupling in solids

P. Moutzouri; B. Simões de Almeida; L. Emsley 

Journal of Magnetic Resonance. 2020. Vol. 321, p. 106856. DOI : 10.1016/j.jmr.2020.106856.

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Vapor-assisted deposition of highly efficient, stable black-phase FAPbI(3) perovskite solar cells

H. Lu; Y. Liu; P. Ahlawat; A. Mishra; W. R. Tress et al. 

Science. 2020. Vol. 370, num. 6512, p. eabb898574. DOI : 10.1126/science.abb8985.

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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 et al. 

The Journal of Physical Chemistry Letters. 2020. Vol. 11, num. 19, p. 8386 – 8391. DOI : 10.1021/acs.jpclett.0c02493.

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Cd-113 Solid-State NMR at 21.1 T Reveals the Local Structure and Passivation Mechanism of Cadmium in Hybrid and All-Inorganic Halide Perovskites

D. J. Kubicki; D. Prochowicz; A. Hofstetter; B. J. Walder; L. Emsley 

Acs Energy Letters. 2020. Vol. 5, num. 9, p. 2964 – 2971. DOI : 10.1021/acsenergylett.0c01420.

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Sensitivity Enhancements in Lithium Titanates by Incipient Wetness Impregnation DNP NMR

S. Bjorgvinsdottir; P. Moutzouri; P. Berruyer; M. A. Hope; L. Emsley 

Journal Of Physical Chemistry C. 2020. Vol. 124, num. 30, p. 16524 – 16528. DOI : 10.1021/acs.jpcc.0c05105.

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Enhanced Intersystem Crossing and Transient Electron Spin Polarization in a Photoexcited Pentacene–Trityl Radical

C. E. Avalos; S. Richert; E. Socie; G. Karthikeyan; G. Casano et al. 

The Journal of Physical Chemistry A. 2020. Vol. A124, num. 29, p. 6068 – 6075. DOI : 10.1021/acs.jpca.0c03498.

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The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate

A. K. Mohamed; P. Moutzouri; P. Berruyer; B. J. Walder; J. Siramanont et al. 

Journal Of The American Chemical Society. 2020. Vol. 142, num. 25, p. 11060 – 11071. DOI : 10.1021/jacs.0c02988.

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Colloidal-ALD-Grown Core/Shell CdSe/CdS Nanoplatelets as Seen by DNP Enhanced PASS-PIETA NMR Spectroscopy

L. Piveteau; D. N. Dirin; C. P. Gordon; B. J. Walder; T-C. Ong et al. 

Nano Letters. 2020. Vol. 20, num. 5, p. 3003 – 3018. DOI : 10.1021/acs.nanolett.9b04870.

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Local Structure and Dynamics in Methylammonium, Formamidinium, and Cesium Tin(II) Mixed-Halide Perovskites from Sn-119 Solid-State NMR

D. J. Kubicki; D. Prochowicz; E. Salager; A. Rakhmatullin; C. P. Grey et al. 

Journal Of The American Chemical Society. 2020. Vol. 142, num. 17, p. 7813 – 7826. DOI : 10.1021/jacs.0c00647.

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TinyPols: a family of water-soluble binitroxides tailored for dynamic nuclear polarization enhanced NMR spectroscopy at 18.8 and 21.1 T

A. Lund; G. Casano; G. Menzildjian; M. Kaushik; G. Stevanato et al. 

Chemical Science. 2020. Vol. 11, num. 10, p. 2810 – 2818. DOI : 10.1039/c9sc05384k.

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Structural and DNA binding properties of mycobacterial integration host factor mIHF

N. T. Odermatt; M. Lelli; T. Herrmann; L. A. Abriata; A. Japaridze et al. 

Journal Of Structural Biology. 2020. Vol. 209, num. 3, p. 107434. DOI : 10.1016/j.jsb.2019.107434.

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Atomistic origins of the limited phase stability of Cs+-rich FAxCs(1-x)PbI3 mixtures

A. Boziki; D. J. Kubicki; A. Mishra; S. Meloni; L. Emsley et al. 

Chemistry of Materials. 2020. Vol. 32, num. 6, p. 2605 – 2614. DOI : 10.1021/acs.chemmater.0c00120.

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Homonuclear Decoupling in H-1 NMR of Solids by Remote Correlation

P. Moutzouri; F. M. Paruzzo; B. S. de Almeida; G. Stevanato; L. Emsley 

Angewandte Chemie International Edition. 2020. Vol. 59, num. 15, p. 6235 – 6238. DOI : 10.1002/anie.201916335.

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Cellulose phosphorylation comparison and analysis of phosphorate position on cellulose fibers

F. Rol; C. Sillard; M. Bardet; J. R. Yarava; L. Emsley et al. 

Carbohydrate Polymers. 2020. Vol. 229, p. 115294. DOI : 10.1016/j.carbpol.2019.115294.

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Intermediate Phase Enhances Inorganic Perovskite and Metal Oxide Interface for Efficient Photovoltaics

J. Zhang; Z. Wang; A. Mishra; M. Yu; M. Shasti et al. 

Joule. 2020. Vol. 4, num. 1, p. 222 – 234. DOI : 10.1016/j.joule.2019.11.007.

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Supramolecular Modulation of Hybrid Perovskite Solar Cells via Bifunctional Halogen Bonding Revealed by Two-Dimensional 19F Solid-State NMR Spectroscopy

M. A. Ruiz Preciado; D. J. Kubicki; A. Hofstetter; L. McGovern; M. H. Futscher et al. 

Journal of the American Chemical Society. 2020. Vol. 142, num. 3, p. 1645 – 1654. DOI : 10.1021/jacs.9b13701.

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Open and Closed Radicals: Local Geometry around Unpaired Electrons Governs Magic-Angle Spinning Dynamic Nuclear Polarization Performance

G. Stevanato; G. Casano; D. J. Kubicki; Y. Rao; L. Esteban Hofer et al. 

Journal of the American Chemical Society. 2020. Vol. 142, num. 39, p. 16587 – 16599. DOI : 10.1021/jacs.0c04911.

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Guanine‐Stabilized Formamidinium Lead Iodide Perovskites

L. Hong; J. V. Milic; P. Ahlawat; M. Mladenovic; D. J. Kubicki et al. 

Angewandte Chemie. 2020. Vol. 59, num. 12, p. 4691 – 4697. DOI : 10.1002/anie.201912051.

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2019

Topology of Pretreated Wood Fibers Using Dynamic Nuclear Polarization

J. Viger-Gravel; W. Lan; A. C. Pinon; P. Berruyer; L. Emsley et al. 

Journal Of Physical Chemistry C. 2019. Vol. 123, num. 50, p. 30407 – 30415. DOI : 10.1021/acs.jpcc.9b09272.

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High-resolution H-1 NMR of powdered solids by homonuclear dipolar decoupling

F. M. Paruzzo; L. Emsley 

Journal of Magnetic Resonance. 2019. Vol. 309, p. 106598. DOI : 10.1016/j.jmr.2019.106598.

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Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

A. Hofstetter; M. Balodis; F. M. Paruzzo; C. M. Widdifield; G. Steyanato et al. 

Journal of The American Chemical Society. 2019. Vol. 141, num. 42, p. 16624 – 16634. DOI : 10.1021/jacs.9b03908.

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Ba-induced phase segregation and band gap reduction in mixed-halide inorganic perovskite solar cells

W. Xiang; Z. Wang; D. J. Kubicki; X. Wang; W. Tress et al. 

Nature Communications. 2019. Vol. 10, p. 4686. DOI : 10.1038/s41467-019-12678-5.

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Atomic-Level Microstructure of Efficient Formamidinium-Based Perovskite Solar Cells Stabilized by 5-Ammonium Valeric Acid Iodide Revealed by Multinuclear and Two-Dimensional Solid-State NMR

A. Q. M. Alanazi; D. J. Kubicki; D. Prochowicz; E. A. R. Alharbi; M. E. F. Bouduban et al. 

Journal of the American Chemical Society. 2019. Vol. 141, num. 44, p. 17659 – 17669. DOI : 10.1021/jacs.9b07381.

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Measurement of Proton Spin Diffusivity in Hydrated Cementitious Solids

B. J. Walder; N. A. Prisco; F. M. Paruzzo; J. R. Yarava; B. F. Chmelka et al. 

The Journal of Physical Chemistry Letters. 2019. Vol. 10, num. 17, p. 5064 – 5069. DOI : 10.1021/acs.jpclett.9b01861.

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Line narrowing in H-1 NMR of powdered organic solids with TOP-CT-MAS experiments at ultra-fast MAS

F. M. Paruzzo; B. J. Walder; L. Emsley 

Journal of Magnetic Resonance. 2019. Vol. 305, p. 131 – 137. DOI : 10.1016/j.jmr.2019.06.015.

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Atomic-level passivation mechanism of ammonium salts enabling highly efficient perovskite solar cells

E. A. Alharbi; A. Y. Alyamani; D. J. Kubicki; A. R. Uhl; B. J. Walder et al. 

Nature Communications. 2019. Vol. 10, p. 3008. DOI : 10.1038/s41467-019-10985-5.

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Lead-Oxygen Bond Length Distributions of the Relaxor Ferroelectric 0.67PbMg(1/3)Nb(2/3)O(3)-0.33PbTiO(3) from Pb-207 Nuclear Magnetic Resonance

C. E. Avalos; B. J. Walder; L. Emsley 

Journal Of Physical Chemistry C. 2019. Vol. 123, num. 25, p. 15744 – 15750. DOI : 10.1021/acs.jpcc.9b04001.

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Dynamic Nuclear Polarization Magic-Angle Spinning Nuclear Magnetic Resonance Combined with Molecular Dynamics Simulations Permits Detection of Order and Disorder in Viral Assemblies

R. Gupta; H. Zhang; M. Lu; G. Hou; M. Caporini et al. 

The Journal of Physical Chemistry B. 2019. Vol. 123, num. 24, p. 5048 – 5058. DOI : 10.1021/acs.jpcb.9b02293.

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A Factor Two Improvement in High-Field Dynamic Nuclear Polarization from Gd(III) Complexes by Design

G. Stevanato; D. J. Kubicki; G. Menzildjian; A-S. Chauvin; K. Keller et al. 

Journal Of The American Chemical Society. 2019. Vol. 141, num. 22, p. 8746 – 8751. DOI : 10.1021/jacs.9b03723.

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F-19 Magic Angle Spinning Dynamic Nuclear Polarization Enhanced NMR Spectroscopy

J. Viger-Gravel; C. E. Avalos; D. J. Kubicki; D. Gajan; M. Lelli et al. 

Angewandte Chemie International Edition. 2019. Vol. 58, num. 22, p. 7249 – 7253. DOI : 10.1002/anie.201814416.

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Supramolecular Engineering for Formamidinium-Based Layered 2D Perovskite Solar Cells: Structural Complexity and Dynamics Revealed by Solid-State NMR Spectroscopy

J. V. Milic; J-H. Im; D. J. Kubicki; A. Ummadisingu; J-Y. Seo et al. 

Advanced Energy Materials. 2019. Vol. 9, num. 20, p. 1900284. DOI : 10.1002/aenm.201900284.

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Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor

S. L. Anderson; P. G. Boyd; A. Gladysiak; T. N. Nguyen; R. G. Palgrave et al. 

Nature Communications. 2019. Vol. 10, p. 1612. DOI : 10.1038/s41467-019-09486-2.

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Multifunctional Molecular Modulation for Efficient and Stable Hybrid Perovskite Solar Cells

J. V. Milic; D. J. Kubicki; L. Emsley; M. Gratzel 

Chimia. 2019. Vol. 73, num. 4, p. 317 – 323. DOI : 10.2533/chimia.2019.317.

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One- and Two-Dimensional High-Resolution NMR from Flat Surfaces

B. J. Walder; C. Berk; W-C. Liao; A. J. Rossini; M. Schwarzwaelder et al. 

Acs Central Science. 2019. Vol. 5, num. 3, p. 515 – 523. DOI : 10.1021/acscentsci.8b00916.

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Maximizing nuclear hyperpolarization in pulse cooling under MAS

S. Bjorgyinsdottir; B. J. Walder; N. Matthey; L. Emsley 

Journal of Magnetic Resonance. 2019. Vol. 300, p. 142 – 148. DOI : 10.1016/j.jmr.2019.01.011.

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Doping and phase segregation in Mn2+- and Co2+-doped lead halide perovskites from Cs-133 and H-1 NMR relaxation enhancement

D. J. Kubicki; D. Prochowicz; A. Pinon; G. Stevanato; A. Hofstetter et al. 

Journal of Materials Chemistry A. 2019. Vol. 7, num. 5, p. 2326 – 2333. DOI : 10.1039/c8ta11457a.

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Chemical exchange at the ferroelectric phase transition of lead germanate revealed by solid state Pb-207 nuclear magnetic resonance

C. E. Avalos; B. J. Walder; J. Viger-Gravel; A. Magrez; L. Emsley 

Physical Chemistry Chemical Physics. 2019. Vol. 21, num. 3, p. 1100 – 1109. DOI : 10.1039/c8cp06507a.

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Europium-Doped CsPbI2Br for Stable and Highly Efficient Inorganic Perovskite Solar Cells

W. Xiang; Z. Wang; D. J. Kubicki; W. Tress; J. Luo et al. 

Joule. 2019. Vol. 3, num. 1, p. 205 – 214. DOI : 10.1016/j.joule.2018.10.008.

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A Bayesian approach to NMR crystal structure determination

E. A. Engel; A. Anelli; A. Hofstetter; F. M. Paruzzo; L. Emsley et al. 

Physical Chemistry Chemical Physics. 2019. Vol. 21, num. 42, p. 23385 – 23400. DOI : 10.1039/C9CP04489B.

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2018

Core-Shell Structure of Organic Crystalline Nanoparticles Determined by Relayed Dynamic Nuclear Polarization NMR

A. C. Pinon; U. Skantze; J. Viger-Gravel; S. Schantz; L. Emsley 

The Journal of Physical Chemistry A. 2018. Vol. 122, num. 44, p. 8802 – 8807. DOI : 10.1021/acs.jpca.8b08630.

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Addition of adamantylammonium iodide to hole transport layers enables highly efficient and electroluminescent perovskite solar cells

M. M. Tavakoli; W. Tress; J. V. Milic; D. Kubicki; L. Emsley et al. 

Energy & Environmental Science. 2018. Vol. 11, num. 11, p. 3310 – 3320. DOI : 10.1039/c8ee02404a.

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Probing Protein Dynamics Using Multifield Variable Temperature NMR Relaxation and Molecular Dynamics Simulation

B. Busi; J. R. Yarava; A. Hofstetter; N. Salvi; D. Cala-De Paepe et al. 

The Journal of Physical Chemistry B. 2018. Vol. 122, num. 42, p. 9697 – 9702. DOI : 10.1021/acs.jpcb.8b08578.

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BDPA-Nitroxide Biradicals Tailored for Efficient Dynamic Nuclear Polarization Enhanced Solid-State NMR at Magnetic Fields up to 21.1 T

D. Wisser; G. Karthikeyan; A. Lund; G. Casano; H. Karoui et al. 

Journal Of The American Chemical Society. 2018. Vol. 140, num. 41, p. 13340 – 13349. DOI : 10.1021/jacs.8b08081.

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Resolving the Core and the Surface of CdSe Quantum Dots and Nanoplatelets Using Dynamic Nuclear Polarization Enhanced PASS-PIETA NMR Spectroscopy

L. Piveteau; T-C. Ong; B. J. Walder; D. N. Dirin; D. Moscheni et al. 

Acs Central Science. 2018. Vol. 4, num. 9, p. 1113 – 1125. DOI : 10.1021/acscentsci.8b00196.

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Structure of Lipid Nanoparticles Containing siRNA or mRNA by Dynamic Nuclear Polarization-Enhanced NMR Spectroscopy

J. Viger-Gravel; A. Schantz; A. C. Pinon; A. J. Rossini; S. Schantz et al. 

The Journal of Physical Chemistry B. 2018. Vol. 122, p. 2073−2081. DOI : 10.1021/acs.jpcb.7b10795.

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Formation of Stable Mixed Guanidinium–Methylammonium Phases with Exceptionally Long Carrier Lifetimes for High-Efficiency Lead Iodide-Based Perovskite Photovoltaics

D. J. Kubicki; D. Prochowicz; A. Hofstetter; M. Saski; P. Yadav et al. 

Journal of the American Chemical Society. 2018. Vol. 140, num. 9, p. 3345 – 3351. DOI : 10.1021/jacs.7b12860.

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Multifunctional molecular modulators for perovskite solar cells with over 20% efficiency and high operational stability

D. Bi; X. Li; J. V. Milić; D. J. Kubicki; N. Pellet et al. 

Nature Communications. 2018. Vol. 9, num. 1, p. 4482. DOI : 10.1038/s41467-018-06709-w.

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DNP in Materials Science: Touching the Surface

P. Berruyer; L. Emsley; A. Lesage 

Emagres. 2018. Vol. 7, num. 4, p. 93 – 104. DOI : 10.1002/9780470034590.emrstm1554.

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Chemical shifts in molecular solids by machine learning

F. M. Paruzzo; A. Hofstetter; F. Musil; S. De; M. Ceriotti et al. 

Nature Communications. 2018. Vol. 9, num. 1, p. 4501. DOI : 10.1038/s41467-018-06972-x.

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2017

Transportable hyperpolarized metabolites

X. Ji; A. Bornet; B. Vuichoud; J. Milani; D. Gajan et al. 

Nature Communications. 2017. Vol. 8, p. 13975. DOI : 10.1038/ncomms13975.

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Does Z’ equal 1 or 2? Enhanced powder NMR crystallography verification of a disordered room temperature crystal structure of a p38 inhibitor for chronic obstructive pulmonary disease

C. M. Widdifield; S. O. N. Lill; A. Broo; M. Lindkvist; A. Pettersen et al. 

Physical Chemistry Chemical Physics. 2017. Vol. 19, num. 25, p. 16650 – 16661. DOI : 10.1039/c7cp02349a.

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Dynamic Nuclear Polarization Efficiency Increased by Very Fast Magic Angle Spinning

S. R. Chaudhari; D. Wisser; A. C. Pinon; P. Berruyer; D. Gajan et al. 

Journal Of The American Chemical Society. 2017. Vol. 139, num. 31, p. 10609 – 10612. DOI : 10.1021/jacs.7b05194.

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Oxygen-17 dynamic nuclear polarisation enhanced solid-state NMR spectroscopy at 18.8 T

N. J. Brownbill; D. Gajan; A. Lesage; L. Emsley; F. Blanc 

Chemical Communications (ChemComm). 2017. Vol. 53, num. 17, p. 2563 – 2566. DOI : 10.1039/c6cc09743j.

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Tailored Polarizing Hybrid Solids with Nitroxide Radicals Localized in Mesostructured Silica Walls

D. L. Silverio; H. A. Van Kalkeren; T-C. Ong; M. Baudin; M. Yulikov et al. 

Helvetica Chimica Acta. 2017. Vol. 100, num. 6, p. e1700101. DOI : 10.1002/hlca.201700101.

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Solvent suppression in DNP enhanced solid state NMR

J. R. Yarava; S. R. Chaudhari; A. J. Rossini; A. Lesage; L. Emsley 

Journal of Magnetic Resonance. 2017. Vol. 277, p. 149 – 153. DOI : 10.1016/j.jmr.2017.02.016.

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Measuring Nano- to Microstructures from Relayed Dynamic Nuclear Polarization NMR

A. C. Pinon; J. Schlagnitweit; P. Berruyer; A. J. Rossini; M. Lelli et al. 

Journal Of Physical Chemistry C. 2017. Vol. 121, num. 29, p. 15993 – 16005. DOI : 10.1021/acs.jpcc.7b04438.

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Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

E. Pump; J. Viger-Gravel; E. Abou-Hamad; M. K. Samantaray; B. Hamzaoui et al. 

Chemical Science. 2017. Vol. 8, num. 1, p. 284 – 290. DOI : 10.1039/c6sc02379g.

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The Atomic-Level Structure of Cementitious Calcium Silicate Hydrate

A. Kumar; B. J. Walder; A. K. Mohamed; A. Hofstetter; B. Srinivasan et al. 

Journal Of Physical Chemistry C. 2017. Vol. 121, num. 32, p. 17188 – 17196. DOI : 10.1021/acs.jpcc.7b02439.

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The structure and binding mode of citrate in the stabilization of gold nanoparticles

H. Al-Johani; E. Abou-Hamad; A. Jedidi; C. M. Widdifield; J. Viger-Gravel et al. 

Nature Chemistry. 2017. Vol. 9, num. 9, p. 890 – 895. DOI : 10.1038/Nchem.2752.

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Local Structures and Heterogeneity of Silica-Supported M(III) Sites Evidenced by EPR, IR, NMR, and Luminescence Spectroscopies

M. F. Delley; G. Lapadula; F. Nunez-Zarur; A. Comas-Vives; V. Kalendra et al. 

Journal Of The American Chemical Society. 2017. Vol. 139, num. 26, p. 8855 – 8867. DOI : 10.1021/jacs.7b02179.

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Donor-acceptor stacking arrangements in bulk and thin-film high-mobility conjugated polymers characterized using molecular modelling and MAS and surface-enhanced solid-state NMR spectroscopy

S. R. Chaudhari; J. M. Griffin; K. Broch; A. Lesage; V. Lemaur et al. 

Chemical Science. 2017. Vol. 8, num. 4, p. 3126 – 3136. DOI : 10.1039/c7sc00053g.

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Structure of outer membrane protein G in lipid bilayers

J. S. Retel; A. J. Nieuwkoop; M. Hiller; V. A. Higman; E. Barbet-Massin et al. 

Nature Communications. 2017. Vol. 8, p. 2073. DOI : 10.1038/s41467-017-02228-2.

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Three-Dimensional Structure Determination of Surface Sites

P. Berruyer; M. Lelli; M. P. Conley; D. L. Silverio; C. M. Widdifield et al. 

Journal Of The American Chemical Society. 2017. Vol. 139, num. 2, p. 849 – 855. DOI : 10.1021/jacs.6b10894.

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Cation Dynamics in Mixed-Cation (MA)(x)(FA)(1-x)PbI3 Hybrid Perovskites from Solid-State NMR

D. J. Kubicki; D. Prochowicz; A. Hofstetter; P. Pechy; S. M. Zakeeruddin et al. 

Journal Of The American Chemical Society. 2017. Vol. 139, num. 29, p. 10055 – 10061. DOI : 10.1021/jacs.7b04930.

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Phase Segregation in Cs-, Rb- and K-Doped Mixed-Cation (MA)(x)(FA)(1-x)Pbl(3) Hybrid Perovskites from Solid-State NMR

D. J. Kubicki; D. Prochowicz; A. Hofstetter; S. M. Zakeeruddin; M. Graetzel et al. 

Journal Of The American Chemical Society. 2017. Vol. 139, num. 40, p. 14173 – 14180. DOI : 10.1021/jacs.7b07223.

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Dendritic polarizing agents for DNP SENS

W-C. Liao; T-C. Ong; D. Gajan; F. Bernada; C. Sauvee et al. 

Chemical Science. 2017. Vol. 8, num. 1, p. 416 – 422. DOI : 10.1039/c6sc03139k.

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Determining the Surface Structure of Silicated Alumina Catalysts via Isotopic Enrichment and Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy

A. G. M. Rankin; P. B. Webb; D. M. Dawson; J. Viger-Gravel; B. J. Walder et al. 

Journal Of Physical Chemistry C. 2017. Vol. 121, num. 41, p. 22977 – 22984. DOI : 10.1021/acs.jpcc.7608137.

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Positional Variance in NMR Crystallography

A. Hofstetter; L. Emsley 

Journal Of The American Chemical Society. 2017. Vol. 139, num. 7, p. 2573 – 2576. DOI : 10.1021/jacs.6b12705.

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Frozen Acrylamide Gels as Dynamic Nuclear Polarization Matrices

J. Viger-Gravel; P. Berruyer; D. Gajan; J-M. Basset; A. Lesage et al. 

Angewandte Chemie International Edition. 2017. Vol. 56, num. 30, p. 8726 – 8730. DOI : 10.1002/anie.201703758.

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2016

Molecular Level Characterization of the Structure and Interactions in Peptide-Functionalized Metal-Organic Frameworks

T. K. Todorova; X. Rozanska; C. Gervais; A. Legrand; L. N. Ho et al. 

Chemistry-A European Journal. 2016. Vol. 22, num. 46, p. 16531 – 16538. DOI : 10.1002/chem.201603255.

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Dynamic nuclear polarization at 40 kHz magic angle spinning

S. R. Chaudhari; P. Berruyer; D. Gajan; C. Reiter; F. Engelke et al. 

Physical Chemistry Chemical Physics. 2016. Vol. 18, num. 15, p. 10616 – 10622. DOI : 10.1039/c6cp00839a.

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Atomistic Description of Reaction Intermediates for Supported Metathesis Catalysts Enabled by DNP SENS

T-C. Ong; W-C. Liao; V. Mougel; D. Gajan; A. Lesage et al. 

Angewandte Chemie International Edition. 2016. Vol. 55, num. 15, p. 4743 – 4747. DOI : 10.1002/anie.201510821.

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Cl-35 dynamic nuclear polarization solid-state NMR of active pharmaceutical ingredients

D. A. Hirsh; A. J. Rossini; L. Emsley; R. W. Schurko 

Physical Chemistry Chemical Physics. 2016. Vol. 18, num. 37, p. 25893 – 25904. DOI : 10.1039/c6cp04353d.

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Atomic-level organization of vicinal acid-base pairs through the chemisorption of aniline and derivatives onto mesoporous SBA15

B. Hamzaoui; A. Bendjeriou-Sedjerari; E. Pump; E. Abou-Hamad; R. Sougrat et al. 

Chemical Science. 2016. Vol. 7, num. 9, p. 6099 – 6105. DOI : 10.1039/c6sc01229a.

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Structure of fully protonated proteins by proton-detected magic-angle spinning NMR

L. B. Andreas; K. Jaudzems; J. Stanek; D. Lalli; A. Bertarello et al. 

Proceedings Of The National Academy Of Sciences Of The United States Of America (PNAS). 2016. Vol. 113, num. 33, p. 9187 – 9192. DOI : 10.1073/pnas.1602248113.

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Correlating Synthetic Methods, Morphology, Atomic-Level Structure, and Catalytic Activity of Sn-beta Catalysts

P. Wolf; M. Valla; F. Nunez-Zarur; A. Comas-Vives; A. J. Rossini et al. 

Acs Catalysis. 2016. Vol. 6, num. 7, p. 4047 – 4063. DOI : 10.1021/acscatal.6b00114.

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Hyperpolarization of Frozen Hydrocarbon Gases by Dynamic Nuclear Polarization at 1.2 K

B. Vuichoud; E. Canet; J. Milani; A. Bornet; D. Baudouin et al. 

The Journal of Physical Chemistry Letters. 2016. Vol. 7, num. 16, p. 3235 – 3239. DOI : 10.1021/acs.jpclett.6b01345.

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Structure elucidation of a complex CO2-based organic framework material by NMR crystallography

J. Leclaire; G. Poisson; F. Ziarelli; G. Pepe; F. Fotiadu et al. 

Chemical Science. 2016. Vol. 7, num. 7, p. 4379 – 4390. DOI : 10.1039/c5sc03810c.

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Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization

D. J. Kubicki; G. Casano; M. Schwarzwaelder; S. Abel; C. Sauvee et al. 

Chemical Science. 2016. Vol. 7, num. 1, p. 550 – 558. DOI : 10.1039/c5sc02921j.

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Microwave-gated dynamic nuclear polarization

A. Bornet; A. Pinon; A. Jhajharia; M. Baudin; X. Ji et al. 

Physical Chemistry Chemical Physics. 2016. Vol. 18, num. 44, p. 30530 – 30535. DOI : 10.1039/c6cp05587g.

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Monolayer Doping of Silicon through Grafting a Tailored Molecular Phosphorus Precursor onto Oxide-Passivated Silicon Surfaces

T. Alphazan; L. Mathey; M. Schwarzwalder; T-H. Lin; A. J. Rossini et al. 

Chemistry Of Materials. 2016. Vol. 28, num. 11, p. 3634 – 3640. DOI : 10.1021/acs.chemmater.5b04291.

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Weak and Transient Protein Interactions Determined by Solid-State NMR

H. R. W. Dannatt; M. Felletti; S. Jehle; Y. Wang; L. Emsley et al. 

Angewandte Chemie International Edition. 2016. Vol. 55, num. 23, p. 6637 – 6640. DOI : 10.1002/anie.201511609.

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2015

Influences of Dilute Organic Adsorbates on the Hydration of Low-Surface-Area Silicates

R. P. Sangodkar; B. J. Smith; D. Gajan; A. J. Rossini; L. R. Roberts et al. 

Journal Of The American Chemical Society. 2015. Vol. 137, num. 25, p. 8096 – 8112. DOI : 10.1021/jacs.5b00622.

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Lipid bilayer-bound conformation of an integral membrane beta barrel protein by multidimensional MAS NMR

M. T. Eddy; Y. Su; R. Silvers; L. Andreas; L. Clark et al. 

Journal of Biomolecular NMR. 2015. Vol. 61, num. 3-4, p. 299 – 310. DOI : 10.1007/s10858-015-9903-1.

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Macroscopic nuclear spin diffusion constants of rotating polycrystalline solids from first-principles simulation

M. E. Halse; A. Zagdoun; J-N. Dumez; L. Emsley 

Journal of Magnetic Resonance. 2015. Vol. 254, p. 48 – 55. DOI : 10.1016/j.jmr.2015.02.016.

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Alkane Metathesis with the Tantalum Methylidene [( SiO)Ta(=CH2)Me-2]/[( SiO)(2)Ta(=CH2)Me] Generated from Well-Defined Surface Organometallic Complex [( SiO)(TaMe4)-Me-V]

Y. Chen; E. Abou-Hamad; A. Hamieh; B. Hamzaoui; L. Emsley et al. 

Journal of the American Chemical Society. 2015. Vol. 137, num. 2, p. 588 – 591. DOI : 10.1021/ja5113468.

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Atomic Description of the Interface between Silica and Alumina in Aluminosilicates through Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy and First-Principles Calculations

M. Valla; A. J. Rossini; M. Caillot; C. Chizallet; P. Raybaud et al. 

Journal Of The American Chemical Society. 2015. Vol. 137, num. 33, p. 10710 – 10719. DOI : 10.1021/jacs.5b06134.

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Atomistic Description of Thiostannate-Capped CdSe Nanocrystals: Retention of Four-Coordinate SnS4 Motif and Preservation of Cd-Rich Stoichiometry

L. Protesescu; M. Nachtegaal; O. Voznyy; O. Borovinskaya; A. J. Rossini et al. 

Journal of the American Chemical Society. 2015. Vol. 137, num. 5, p. 1862 – 1874. DOI : 10.1021/ja510862c.

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Iridium(I)/N-Heterocyclic Carbene Hybrid Materials: Surface Stabilization of Low-Valent Iridium Species for High Catalytic Hydrogenation Performance

I. Romanenko; D. Gajan; R. Sayah; D. Crozet; E. Jeanneau et al. 

Angewandte Chemie International Edition. 2015. Vol. 53, num. 44, p. 12937 – 12941. DOI : 10.1002/anie.201505867.

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Solid-State Dynamic Nuclear Polarization at 9.4 and 18.8 T from 100 K to Room Temperature

M. Lelli; S. R. Chaudhari; D. Gajan; G. Casano; A. J. Rossini et al. 

Journal Of The American Chemical Society. 2015. Vol. 137, num. 46, p. 14558 – 14561. DOI : 10.1021/jacs.5b08423.

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Sensitivity and resolution of proton detected spectra of a deuterated protein at 40 and 60 kHz magic-angle-spinning

A. J. Nieuwkoop; W. T. Franks; K. Rehbein; A. Diehl; U. Akbey et al. 

Journal Of Biomolecular Nmr. 2015. Vol. 61, num. 2, p. 161 – 171. DOI : 10.1007/s10858-015-9904-0.

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Superstructure of a Substituted Zeolitic Imidazolate Metal-Organic Framework Determined by Combining Proton Solid-State NMR Spectroscopy and DFT Calculations

M. Baias; A. Lesage; S. Aguado; J. Canivet; V. Moizan-Basle et al. 

Angewandte Chemie International Edition. 2015. Vol. 54, num. 20, p. 5971 – 5976. DOI : 10.1002/anie.201500518.

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Protein residue linking in a single spectrum for magic-angle spinning NMR assignment

L. B. Andreas; J. Stanek; T. Le Marchand; A. Bertarello; D. C-D. Paepe et al. 

Journal Of Biomolecular Nmr. 2015. Vol. 62, num. 3, p. 253 – 261. DOI : 10.1007/s10858-015-9956-1.

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A solid-state NMR method to determine domain sizes in multi-component polymer formulations

J. Schlagnitweit; M. Tang; M. Baias; S. Richardson; S. Schantz et al. 

Journal of Magnetic Resonance. 2015. Vol. 261, p. 43 – 48. DOI : 10.1016/j.jmr.2015.09.014.

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Polymorphs of Theophylline Characterized by DNP Enhanced Solid-State NMR

A. C. Pinon; A. J. Rossini; C. M. Widdifield; D. Gajan; L. Emsley 

Molecular Pharmaceutics. 2015. Vol. 12, num. 11, p. 4146 – 4153. DOI : 10.1021/acs.molpharmaceut.5b00610.

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Structure of Colloidal Quantum Dots from Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy

L. Piyeteau; T-C. Ong; A. J. Rossini; L. Emsley; C. Coperet et al. 

Journal Of The American Chemical Society. 2015. Vol. 137, num. 43, p. 13964 – 13971. DOI : 10.1021/jacs.5b09248.

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High-resolution NMR of hydrogen in organic solids by DNP enhanced natural abundance deuterium spectroscopy

A. J. Rossini; J. Schlagnitweit; A. Lesage; L. Emsley 

Journal of Magnetic Resonance. 2015. Vol. 259, p. 192 – 198. DOI : 10.1016/j.jmr.2015.08.020.

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Cooperative Effect of Monopodal Silica-Supported Niobium Complex Pairs Enhancing Catalytic Cyclic Carbonate Production

V. D’Elia; H. Dong; A. J. Rossini; C. M. Widdifield; S. V. C. Vummaleti et al. 

Journal Of The American Chemical Society. 2015. Vol. 137, num. 24, p. 7728 – 7739. DOI : 10.1021/jacs.5b02872.

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Structure and Mechanism of the Influenza A M2(18-60) Dimer of Dimers

L. B. Andreas; M. Reese; M. T. Eddy; V. Gelev; Q. Z. Ni et al. 

Journal Of The American Chemical Society. 2015. Vol. 137, num. 47, p. 14877 – 14886. DOI : 10.1021/jacs.5604802.

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Nanostructure of Materials Determined by Relayed Paramagnetic Relaxation Enhancement

J. Schlagnitweit; M. Tang; M. Baias; S. Richardson; S. Schantz et al. 

Journal Of The American Chemical Society. 2015. Vol. 137, num. 39, p. 12482 – 12485. DOI : 10.1021/jacs.5b08249.

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2014

Dynamic nuclear polarisation enhanced N-14 overtone MAS NMR spectroscopy

A. J. Rossini; L. Emsley; L. A. O’Dell 

Physical Chemistry Chemical Physics. 2014. Vol. 16, num. 25, p. 12890 – 12899. DOI : 10.1039/c4cp00590b.

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NMR Signatures of the Active Sites in Sn-beta Zeolite

P. Wolf; M. Valla; A. J. Rossini; A. Comas-Vives; F. Nunez-Zarur et al. 

Angewandte Chemie International Edition. 2014. Vol. 53, num. 38, p. 10179 – 10183. DOI : 10.1002/anie.201403905.

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Hybrid polarizing solids for pure hyperpolarized liquids through dissolution dynamic nuclear polarization

D. Gajan; A. Bornet; B. Vuichoud; J. Milani; R. Melzi et al. 

Proceedings Of The National Academy Of Sciences Of The United States Of America (PNAS). 2014. Vol. 111, num. 41, p. 14693 – 14697. DOI : 10.1073/pnas.1407730111.

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Hydrophobic radicals embedded in neutral surfactants for dynamic nuclear polarization of aqueous environments at 9.4 Tesla

M. Lelli; A. J. Rossini; G. Casano; O. Ouari; P. Tordo et al. 

Chemical Communications (ChemComm). 2014. Vol. 50, num. 71, p. 10198 – 10201. DOI : 10.1039/c4cc02152e.

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Sn surface-enriched Pt–Sn bimetallic nanoparticles as a selective and stable catalyst for propane dehydrogenation

H. Zhu; D. H. Anjum; Q. Wang; E. Abou-Hamad; L. Emsley et al. 

Journal of Catalysis. 2014. Vol. 320, p. 52 – 62. DOI : 10.1016/j.jcat.2014.09.013.

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WMe6 Tamed by Silica: Si-O-WMe5 as an Efficient, Well-Defined Species for Alkane Metathesis, Leading to the Observation of a Supported W-Methyl/Methylidyne Species

M. K. Samantaray; E. Callens; E. Abou-Hamad; A. J. Rossini; C. M. Widdifield et al. 

Journal of the American Chemical Society. 2014. Vol. 136, num. 3, p. 1054 – 1061. DOI : 10.1021/ja410747g.

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Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1-xPO4

F. C. Strobridge; D. S. Middlemiss; A. J. Pell; M. Leskes; R. J. Clement et al. 

JOURNAL OF MATERIALS CHEMISTRY A. 2014. Vol. 2, num. 30, p. 11948 – 11957. DOI : 10.1039/c4ta00934g.

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Unraveling the Core-Shell Structure of Ligand-Capped Sn/SnOx Nanoparticles by Surface-Enhanced Nuclear Magnetic Resonance, Mossbauer, and X-ray Absorption Spectroscopies

L. Protesescu; A. J. Rossini; D. Kriegner; M. Valla; A. de Kergommeaux et al. 

ACS NANO. 2014. Vol. 8, num. 3, p. 2639 – 2648. DOI : 10.1021/nn406344n.

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Amplifying Dynamic Nuclear Polarization of Frozen Solutions by Incorporating Dielectric Particles

D. J. Kubicki; A. J. Rossini; A. Purea; A. Zagdoun; O. Ouari et al. 

Journal Of The American Chemical Society. 2014. Vol. 136, num. 44, p. 15711 – 15718. DOI : 10.1021/ja5088453.

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Rapid Proton-Detected NMR Assignment for Proteins with Fast Magic Angle Spinning

E. Barbet-Massin; A. J. Pell; J. S. Retel; L. B. Andreas; K. Jaudzems et al. 

Journal of the American Chemical Society. 2014. Vol. 136, num. 35, p. 12489 – 12497. DOI : 10.1021/ja507382j.

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Silica-surface reorganization during organotin grafting evidenced by Sn-119 DNP SENS: a tandem reaction of gem-silanols and strained siloxane bridges

M. P. Conley; A. J. Rossini; A. Comas-Vives; M. Valla; G. Casano et al. 

Physical Chemistry Chemical Physics. 2014. Vol. 16, num. 33, p. 17822 – 17827. DOI : 10.1039/c4cp01973c.

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Dynamic Nuclear Polarization Enhanced NMR Spectroscopy for Pharmaceutical Formulations

A. J. Rossini; C. M. Widdifield; A. Zagdoun; M. Lelli; M. Schwarzwaelder et al. 

Journal of the American Chemical Society. 2014. Vol. 136, num. 6, p. 2324 – 2334. DOI : 10.1021/ja4092038.

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Heteronuclear proton double quantum-carbon single quantum scalar correlation in solids

Y. J. Reddy; V. Agarwal; A. Lesage; L. Emsley; K. V. Ramanathan 

Journal of Magnetic Resonance. 2014. Vol. 245, p. 31 – 37. DOI : 10.1016/j.jmr.2014.05.004.

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High-Resolution H-1 Solid-State NMR Spectroscopy Using Windowed LG4 Homonuclear Dipolar Decoupling

M. E. Halse; J. Schlagnitweit; L. Emsley 

ISRAEL JOURNAL OF CHEMISTRY. 2014. Vol. 54, num. 1-2, SI, p. 136 – 146. DOI : 10.1002/ijch.201300101.

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Insights into the Structure and Dynamics of Measles Virus Nucleocapsids by H-1-detected Solid-state NMR

E. Barbet-Massin; M. Felletti; R. Schneider; S. Jehle; G. Communie et al. 

BIOPHYSICAL JOURNAL. 2014. Vol. 107, num. 4, p. 941 – 946. DOI : 10.1016/j.bpj.2014.05.048.

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Homonuclear Decoupling of H-1 Dipolar Interactions in Solids by means of Heteronuclear Recoupling

G. L. Olsen; A. Lupulescu; J-N. Dumez; L. Emsley; L. Frydman 

ISRAEL JOURNAL OF CHEMISTRY. 2014. Vol. 54, num. 1-2, SI, p. 154 – 162. DOI : 10.1002/ijch.201300102.

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Well-defined mono(eta(3)-allyl)nickel complex MONi(eta(3)-C3H5) (M = Si or Al) grafted onto silica or alumina: a molecularly dispersed nickel precursor for syntheses of supported small size nickel nanoparticles

L. Li; E. Abou-Hamad; D. H. Anjum; L. Zhou; P. V. Laveille et al. 

Chemical Communications (ChemComm). 2014. Vol. 50, num. 57, p. 7716 – 7719. DOI : 10.1039/c4cc02962c.

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Metabolic expressivity of human genetic variants: NMR metabotyping of MEN1 pathogenic mutants

B. J. Blaise; C. Lopez; C. Vercherat; A. Lacheretz-Bernigaud; M. Bayet-Robert et al. 

JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS. 2014. Vol. 93, num. SI, p. 118 – 124. DOI : 10.1016/j.jpba.2013.09.029.

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