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  1. Article ; Online: 43

    Georges, Tristan / Chèvre, Romain / Cousin, Samuel F / Gervais, Christel / Thureau, Pierre / Mollica, Giulia / Azaïs, Thierry

    ACS omega

    2024  Volume 9, Issue 4, Page(s) 4881–4891

    Abstract: Calcium ion complexation in aqueous solutions is of paramount importance in biology as it is related to cell signaling, muscle contraction, or biomineralization. However, ... ...

    Abstract Calcium ion complexation in aqueous solutions is of paramount importance in biology as it is related to cell signaling, muscle contraction, or biomineralization. However, Ca
    Language English
    Publishing date 2024-01-19
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c08292
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: A facile approach for estimating radio-frequency field strength of low-receptivity nuclei.

    Duong, Nghia Tuan / Viel, Stéphane / Ziarelli, Fabio / Thureau, Pierre / Mollica, Giulia

    Journal of magnetic resonance (San Diego, Calif. : 1997)

    2023  Volume 358, Page(s) 107614

    Abstract: Radio-frequency (RF) field calibration is essential in NMR spectroscopy. A common practice is to collect a nutation curve by varying the pulse length in a direct single-pulse excitation experiment or in a cross-polarization magic-angle spinning with a ... ...

    Abstract Radio-frequency (RF) field calibration is essential in NMR spectroscopy. A common practice is to collect a nutation curve by varying the pulse length in a direct single-pulse excitation experiment or in a cross-polarization magic-angle spinning with a flip-back pulse experiment. From the null points on this curve, one can calculate the RF field strength. Nevertheless, the practical implementation is not always straightforward or can even be unrealizable, especially for low-receptivity nuclei owing to their associated low sensitivity. Several researchers used an approach that involves utilizing other nuclei with more sensitivity but nearly identical Larmor frequencies to that of the nucleus of interest. However, such an approach has not been a common practice so far. In this work, we have systematically revisited this approach using 3.2 mm rotors on different sets of nuclei covering a Larmor frequency range up to 80 MHz. The effect of solid- and solution-states on RF field strength measurements has been investigated. The detection of each set of nuclei is then carried out with a resonant circuit in the NMR probe consisting of identical coils and capacitors. Our methodology is illustrated by recording
    Language English
    Publishing date 2023-12-16
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1469665-4
    ISSN 1096-0856 ; 1557-8968 ; 1090-7807 ; 0022-2364
    ISSN (online) 1096-0856 ; 1557-8968
    ISSN 1090-7807 ; 0022-2364
    DOI 10.1016/j.jmr.2023.107614
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  3. Article ; Online: Solvent suppression in solid-state DNP NMR using Electronic Mixing-Mediated Annihilation (EMMA).

    Ziarelli, Fabio / Thureau, Pierre / Viel, Stéphane / Mollica, Giulia

    Magnetic resonance in chemistry : MRC

    2020  Volume 58, Issue 11, Page(s) 1076–1081

    Abstract: We show here that the Electronic Mixing-Mediated Annihilation (EMMA) method, previously reported for the suppression of background signals in solid-state nuclear magnetic resonance spectra, can be successfully applied to remove the solvent signals ... ...

    Abstract We show here that the Electronic Mixing-Mediated Annihilation (EMMA) method, previously reported for the suppression of background signals in solid-state nuclear magnetic resonance spectra, can be successfully applied to remove the solvent signals observed in the case of nuclear magnetic resonance spectra obtained with dynamic nuclear polarization. The methodology presented here is applied to two standard sample preparation methods for dynamic nuclear polarization, namely, glass forming and incipient wetness impregnation. It is demonstrated that the Electronic Mixing-Mediated Annihilation method is complementary to the different methods for solvent suppression based on relaxation filters and that it can be used to preserve the quantitative information that might be present in the pristine spectra.
    Language English
    Publishing date 2020-02-04
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1475029-6
    ISSN 1097-458X ; 0749-1581
    ISSN (online) 1097-458X
    ISSN 0749-1581
    DOI 10.1002/mrc.5001
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  4. Article ; Online: Stressing the differences in alizarin and purpurin dyes through UV-visible light absorption and

    Tissier, Roger-Charles / Rigaud, Baptiste / Thureau, Pierre / Huix-Rotllant, Miquel / Jaber, Maguy / Ferré, Nicolas

    Physical chemistry chemical physics : PCCP

    2022  Volume 24, Issue 32, Page(s) 19452–19462

    Abstract: Three anthraquinone-based chromophores (9,10-anthraquinone, alizarin, purpurin) are compared from the point of view of their experimental and computed NMR and UV-visible light absorption spectra. Using a hybrid (explicit/implicit) solvent model, each ... ...

    Abstract Three anthraquinone-based chromophores (9,10-anthraquinone, alizarin, purpurin) are compared from the point of view of their experimental and computed NMR and UV-visible light absorption spectra. Using a hybrid (explicit/implicit) solvent model, each proton chemical shift can be reproduced with an error of less than 7%, even when such protons are engaged in inter-molecular hydrogen bonds with the solvent or when the analyzed sample contains a significant amount of impurities, for instance, 9,10-anthraquinone in purpurin. All the steady-state UV-visible absorption spectra feature a significant vibrational progression in the first absorption band. The shape of the corresponding computed spectra, including vibronic couplings obtained with the adiabatic Hessian approach and the Franck-Condon and Herzberg-Teller approximation of the transition dipole, are in excellent agreement with the experimental ones. The importance and the nature of the vibronic couplings are different for the three molecules, even if they only differ by the number of hydroxyl groups.
    Language English
    Publishing date 2022-08-17
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d2cp00520d
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Monitoring the influence of additives on the crystallization processes of glycine with dynamic nuclear polarization solid-state NMR.

    Juramy, Marie / Vioglio, Paolo Cerreia / Ziarelli, Fabio / Viel, Stéphane / Thureau, Pierre / Mollica, Giulia

    Solid state nuclear magnetic resonance

    2022  Volume 122, Page(s) 101836

    Abstract: Crystallization is fundamental in many domains, and the investigation of the sequence of solid phases produced as a function of crystallization time is thus key to understand and control crystallization processes. Here, we used a solid-state nuclear ... ...

    Abstract Crystallization is fundamental in many domains, and the investigation of the sequence of solid phases produced as a function of crystallization time is thus key to understand and control crystallization processes. Here, we used a solid-state nuclear magnetic resonance strategy to monitor the crystallization process of glycine, which is a model compound in polymorphism, under the influence of crystallizing additives, such as methanol or sodium chloride. More specifically, our strategy is based on a combination of low-temperatures and dynamic nuclear polarization (DNP) to trap and detect transient crystallizing forms, which may be present only in low quantities. Interestingly, our results show that these additives yield valuable DNP signal enhancements even in the absence of glycerol within the crystallizing solution.
    MeSH term(s) Crystallization ; Glycine ; Magnetic Resonance Spectroscopy/methods ; Magnetic Resonance Imaging ; Cold Temperature
    Chemical Substances Glycine (TE7660XO1C)
    Language English
    Publishing date 2022-10-23
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 1122088-0
    ISSN 1527-3326 ; 0926-2040
    ISSN (online) 1527-3326
    ISSN 0926-2040
    DOI 10.1016/j.ssnmr.2022.101836
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

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  6. Article: Exploiting solid-state dynamic nuclear polarization NMR spectroscopy to establish the spatial distribution of polymorphic phases in a solid material.

    Cousin, Samuel F / Hughes, Colan E / Ziarelli, Fabio / Viel, Stéphane / Mollica, Giulia / Harris, Kenneth D M / Pinon, Arthur C / Thureau, Pierre

    Chemical science

    2023  Volume 14, Issue 37, Page(s) 10121–10128

    Abstract: Solid-state DNP NMR can enhance the ability to detect minor amounts of solid phases within heterogenous materials. Here we demonstrate that NMR contrast based on the transport of DNP-enhanced polarization can be exploited in the challenging case of early ...

    Abstract Solid-state DNP NMR can enhance the ability to detect minor amounts of solid phases within heterogenous materials. Here we demonstrate that NMR contrast based on the transport of DNP-enhanced polarization can be exploited in the challenging case of early detection of a small amount of a minor polymorphic phase within a major polymorph, and we show that this approach can yield quantitative information on the spatial distribution of the two polymorphs. We focus on the detection of a minor amount (<4%) of polymorph III of
    Language English
    Publishing date 2023-06-23
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/d3sc02063k
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Polarization Amplification in Dynamic Nuclear Polarization Magic-Angle Spinning Solid-State Nuclear Magnetic Resonance by Solubilizing Traditional Ionic Salts.

    Ferrer, Florian / Juramy, Marie / Jabbour, Ribal / Cousin, Samuel / Ziarelli, Fabio / Mollica, Giulia / Thureau, Pierre / Viel, Stéphane

    The journal of physical chemistry letters

    2023  Volume 14, Issue 43, Page(s) 9619–9623

    Abstract: Dynamic nuclear polarization can improve the sensitivity of magic-angle spinning solid-state NMR experiments by 1-2 orders of magnitude. In aqueous media, experiments are usually performed using the so-called DNP juice, a glycerol- ...

    Abstract Dynamic nuclear polarization can improve the sensitivity of magic-angle spinning solid-state NMR experiments by 1-2 orders of magnitude. In aqueous media, experiments are usually performed using the so-called DNP juice, a glycerol-
    Language English
    Publishing date 2023-10-23
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.3c02455
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  8. Article ; Online: Corrigendum: Supercritical CO

    Le, Dao / Frison, Amélie / Masmoudi, Yasmine / Bouledjouidja, Abir / Thureau, Pierre / Mollica, Giulia / Badens, Elisabeth / Ziarelli, Fabio / Viel, Stéphane

    Magnetic resonance in chemistry : MRC

    2023  Volume 61, Issue 6, Page(s) 392

    Language English
    Publishing date 2023-03-13
    Publishing country England
    Document type Published Erratum
    ZDB-ID 1475029-6
    ISSN 1097-458X ; 0749-1581
    ISSN (online) 1097-458X
    ISSN 0749-1581
    DOI 10.1002/mrc.5343
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  9. Article ; Online: Investigating the efficiency of silica materials with wall-embedded nitroxide radicals for dynamic nuclear polarisation NMR.

    Besson, Eric / Vebr, Aurelien / Ziarelli, Fabio / Bloch, Emily / Gerbaud, Guillaume / Queyroy, Séverine / Thureau, Pierre / Viel, Stéphane / Gastaldi, Stéphane

    Physical chemistry chemical physics : PCCP

    2022  Volume 24, Issue 41, Page(s) 25279–25286

    Abstract: Dynamic nuclear polarisation (DNP) can significantly enhance the sensitivity of solid-state nuclear magnetic resonance (SSNMR) experiments by transferring the electron spin polarisation of paramagnetic species to nuclei through microwave irradiation of ... ...

    Abstract Dynamic nuclear polarisation (DNP) can significantly enhance the sensitivity of solid-state nuclear magnetic resonance (SSNMR) experiments by transferring the electron spin polarisation of paramagnetic species to nuclei through microwave irradiation of the sample at cryogenic temperatures. Paramagnetic species required for DNP can be provided in the form of mesoporous silica materials containing nitroxide radicals either located on the porous surface or embedded in the pore walls. The present study focuses specifically on porous materials with wall-embedded radicals that were synthesised using conventional molecular imprinting protocols. More remarkably, by changing the molecular structure of the TEMPO precursor, the theoretical distance between the oxygen atoms in a pair of wall-embedded face-to-face TEMPO radicals was increased stepwise (0.7, 0.9, 1.1, 1.3 and 1.5 nm). The thermal activation of these five series of materials led to 37 TEMPO-functionalised silica materials with different radical concentrations. Their efficiency as DNP polarising agents was subsequently investigated at 9.4 T and ∼110 K under magic-angle spinning conditions (10 kHz) after impregnating them at room temperature with an aqueous solution of isotopically enriched proline. Our results show that the highest DNP efficiency was obtained for the silica materials that exhibited the shortest theoretical oxygen-oxygen distance between the TEMPO rings, suggesting that the design rules accepted for soluble DNP polarising agents may not be transposed to these materials with wall-embedded pairs of nitroxides.
    Language English
    Publishing date 2022-10-27
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d2cp02872g
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  10. Article ; Online: Supercritical CO

    Le, Dao / Frison, Amélie / Masmoudi, Yasmine / Bouledjouidja, Abir / Thureau, Pierre / Mollica, Giulia / Badens, Elisabeth / Ziarelli, Fabio / Viel, Stéphane

    Magnetic resonance in chemistry : MRC

    2022  Volume 60, Issue 12, Page(s) 1171–1177

    Abstract: In this study, supercritical ... ...

    Abstract In this study, supercritical CO
    MeSH term(s) Carbon Dioxide ; Polymers ; Magnetic Resonance Spectroscopy/methods ; Magnetic Resonance Imaging
    Chemical Substances Carbon Dioxide (142M471B3J) ; Polymers
    Language English
    Publishing date 2022-09-07
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1475029-6
    ISSN 1097-458X ; 0749-1581
    ISSN (online) 1097-458X
    ISSN 0749-1581
    DOI 10.1002/mrc.5307
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