Cookie Policy

This page provides comprehensive information about how we use cookies on our website to enhance your browsing experience, improve website performance, and deliver personalized content. Cookies are small text files that are stored on your device when you visit our site. They help us understand how visitors interact with our website, allowing us to offer a smoother and more efficient user experience. In the table below, you will find detailed information about each type of cookie we use, their purpose, and how long they remain on your device. We are committed to respecting your privacy and providing transparency about the data we collect through cookies. For more information on how we handle your personal data, please see our Privacy Policy.

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Name	Description	Duration
_gac_	Contains information related to marketing campaigns of the user. These are shared with Google AdWords / Google Ads when the Google Ads and Google Analytics accounts are linked together.	90 days
__utma	ID used to identify users and sessions	2 years after last activity
__utmt	Used to monitor number of Google Analytics server requests	10 minutes
__utmb	Used to distinguish new sessions and visits. This cookie is set when the GA.js javascript library is loaded and there is no existing __utmb cookie. The cookie is updated every time data is sent to the Google Analytics server.	30 minutes after last activity
__utmc	Used only with old Urchin versions of Google Analytics and not with GA.js. Was used to distinguish between new sessions and visits at the end of a session.	End of session (browser)
__utmz	Contains information about the traffic source or campaign that directed user to the website. The cookie is set when the GA.js javascript is loaded and updated when data is sent to the Google Anaytics server	6 months after last activity
__utmv	Contains custom information set by the web developer via the _setCustomVar method in Google Analytics. This cookie is updated every time new data is sent to the Google Analytics server.	2 years after last activity
__utmx	Used to determine whether a user is included in an A / B or Multivariate test.	18 months
_ga	ID used to identify users	2 years
_gali	Used by Google Analytics to determine which links on a page are being clicked	30 seconds
_ga_	ID used to identify users	2 years
_gid	ID used to identify users for 24 hours after last activity	24 hours
_gat	Used to monitor number of Google Analytics server requests when using Google Tag Manager	1 minute

2087538 1 apa 50 default 1093 https://nmr-dnp-grenoble.net/home/wp-content/plugins/zotpress/

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Paillardet, L., Gromova, M., Liu, D., Vasenko, A. S., Prezhdo, O. V., Alarab, S., De Paëpe, G., Lefevre, G., Charlot, S., Gourhant, O., Mortini, B., Reiss, P., Verilhac, J. ‐M., & Aldakov, D. (2026). Facet‐Specific PbS Quantum Dot Passivation Using Halide Perovskites for SWIR Photodetectors. Advanced Materials Interfaces, e70575. https://doi.org/10.1002/admi.70575

Vega, S. (1981). Multiple-quantum cross-polarization NMR on spin systems with I = 1 2 and S = 3 2 in solids. Physical Review A, 23(6), 3152–3173. https://doi.org/10.1103/PhysRevA.23.3152

ASHBROOK, S. E., & WIMPERIS, S. (2000). Single- and multiple-quantum cross-polarization in NMR of quadrupolar nuclei in static samples. Molecular Physics, 98(1), 1–26. https://doi.org/10.1080/00268970009483265

Frydman, L., & Frydman, B. (1990). A line shape analysis of the effects introduced by motions in the nuclear magnetic resonance spectra of decoupled solids. The Journal of Chemical Physics, 92(3), 1620–1626. https://doi.org/10.1063/1.458095

Capozzi, A., Cheng, T., Boero, G., Roussel, C., & Comment, A. (2017). Thermal annihilation of photo-induced radicals following dynamic nuclear polarization to produce transportable frozen hyperpolarized 13C-substrates. Nature Communications, 8(1), 15757. https://doi.org/10.1038/ncomms15757

Capozzi, A., Karlsson, M., Zhao, Y., Kilund, J., Hansen, E. S. S., Bertelsen, L. B., Laustsen, C., Ardenkjær-Larsen, J. H., & Lerche, M. H. (2026). Across-cities transportable 13C hyperpolarization using UV-induced labile radicals. Nature Communications. https://doi.org/10.1038/s41467-026-71466-0

Moretto, E., Fernandes, J. P. C., Staropoli, M., Rogé, V., Steiner, P., Duez, B., Lenoble, D., & Thomann, J.-S. (2022). Dual-Silane Premodified Silica Nanoparticles─Synthesis and Interplay between Chemical, Mechanical, and Curing Properties of Silica–Rubber Nanocomposites: Application to Tire Tread Compounds. ACS Omega, 7(21), 17692–17702. https://doi.org/10.1021/acsomega.2c00665

Paul, S., & Madhu, P. K. (2010). Homonuclear dipolar decoupling in solid-state nuclear magnetic resonance under the regime of moderate to high magic-angle spinning frequencies: A status report. Journal of the Indian Institute of Science, 90(1), 69–86.

Jin, Y., Kneusels, N.-J. H., Magusin, P. C. M. M., Kim, G., Castillo-Martínez, E., Marbella, L. E., Kerber, R. N., Howe, D. J., Paul, S., Liu, T., & Grey, C. P. (2017). Identifying the Structural Basis for the Increased Stability of the Solid Electrolyte Interphase Formed on Silicon with the Additive Fluoroethylene Carbonate. Journal of the American Chemical Society, 139(42), 14992–15004. https://doi.org/10.1021/jacs.7b06834

Shimon, D., van Schooten, K. J., Paul, S., Peng, Z., Takahashi, S., Köckenberger, W., & Ramanathan, C. (2019). DNP-NMR of surface hydrogen on silicon microparticles. Solid State Nuclear Magnetic Resonance, 101, 68–75. https://doi.org/10.1016/j.ssnmr.2019.04.008

Halbritter, T., Harrabi, R., Paul, S., Van Tol, J., Lee, D., Hediger, S., Sigurdsson, S. Th., Mentink-Vigier, F., & De Paëpe, G. (2023). PyrroTriPol: a semi-rigid trityl-nitroxide for high field dynamic nuclear polarization. Chemical Science, 14(14), 3852–3864. https://doi.org/10.1039/D2SC05880D

Fu, Y., Yao, Y., Paul, S., Mochizuki, K., & De Paëpe, G. (2026). Water-generated dangling linkers in a metal-organic framework. Nature Communications. https://doi.org/10.1038/s41467-026-70247-z

Srivastava, D. J., & Grandinetti, P. J. (2024). Simulating multipulse NMR spectra of polycrystalline solids in the frequency domain. The Journal of Chemical Physics, 160(23), 234110. https://doi.org/10.1063/5.0209887

Srivastava, D. J., Giammar, M., Venetos, M. C., McCarthy-Carney, L., & Grandinetti, P. J. (2024). MRSimulator: A cross-platform, object-oriented software package for rapid solid-state NMR spectral simulation and analysis. The Journal of Chemical Physics, 161(21), 212501. https://doi.org/10.1063/5.0237608

Harris, R. K., & Olivieri, A. C. (1992). Quadrupolar effects transferred to spin-12 magic-angle spinning spectra of solids. Progress in Nuclear Magnetic Resonance Spectroscopy, 24(5), 435–456. https://doi.org/10.1016/0079-6565(92)80004-Y

Ji, Y., Chen, K., Hao, A., & Hou, G. (2025). Unveiling the impact of second-order 1H-17O Quadrupolar-Dipolar interaction on solid-state NMR spectroscopy. Journal of Magnetic Resonance Open, 22, 100182. https://doi.org/10.1016/j.jmro.2024.100182

Ashbrook, S. E., McManus, J., Thrippleton, M. J., & Wimperis, S. (2009). Second-order cross-term interactions in high-resolution MAS NMR of quadrupolar nuclei. Progress in Nuclear Magnetic Resonance Spectroscopy, 55(2), 160–181. https://doi.org/10.1016/j.pnmrs.2009.04.002

Xu, Q., Eguchi, T., Nakayama, H., Nakamura, N., & Kishita, M. (1991). Molecular Motions and Phase Transitions in Solid CH3NH3PbX3 (X = C1, Br, I) as Studied by NMR and NQR. Zeitschrift Für Naturforschung A, 46(3), 240–246. https://doi.org/10.1515/zna-1991-0305

Sharma, V. K., Mohanty, A., Sakai, V. G., Tyagi, M., & Sarma, D. D. (2025). Effect of Halide Variations on Cation Dynamics in MAPbX3 (X = Cl, Br, and I). Small, 21(35), 2504054. https://doi.org/10.1002/smll.202504054

Nguyen, H. V. L., Gulaczyk, I., Kręglewski, M., & Kleiner, I. (2021). Large amplitude inversion tunneling motion in ammonia, methylamine, hydrazine, and secondary amines: From structure determination to coordination chemistry. Coordination Chemistry Reviews, 436, 213797. https://doi.org/10.1016/j.ccr.2021.213797

DETKEN, A., ZIMMERMANN, H., & HAEBERLEN, U. (1999). 13C NMR of tunnelling methyl groups. Molecular Physics, 96(6), 927–940. https://doi.org/10.1080/00268979909483033

Onoda-Yamamuro, N., Matsuo, T., & Suga, H. (1990). Calorimetric and IR spectroscopic studies of phase transitions in methylammonium trihalogenoplumbates (II)†. Journal of Physics and Chemistry of Solids, 51(12), 1383–1395. https://doi.org/10.1016/0022-3697(90)90021-7

Poglitsch, A., & Weber, D. (1987). Dynamic disorder in methylammoniumtrihalogenoplumbates (II) observed by millimeter-wave spectroscopy. The Journal of Chemical Physics, 87(11), 6373–6378. https://doi.org/10.1063/1.453467

Colmenero, J., Moreno, A. J., & Alegría, A. (2005). Neutron scattering investigations on methyl group dynamics in polymers. Progress in Polymer Science, 30(12), 1147–1184. https://doi.org/10.1016/j.progpolymsci.2005.08.001

Goodwin, D. L., Carvalho, J. P., Nielsen, A. B., Wili, N., Vosegaard, T., Tosner, Z., & Nielsen, N. C. (2026). Extending numerical simulations in SIMPSON: Electron paramagnetic resonance, dynamic nuclear polarisation, propagator splitting, pulse transients, and quadrupolar cross terms (arXiv:2602.15793). arXiv. https://doi.org/10.48550/arXiv.2602.15793

Kubicki, D. J., Prochowicz, D., Hofstetter, A., Péchy, P., Zakeeruddin, S. M., Grätzel, M., & Emsley, L. (2017). Cation Dynamics in Mixed-Cation (MA)_x (FA)_{1– x} PbI₃ Hybrid Perovskites from Solid-State NMR. Journal of the American Chemical Society, 139(29), 10055–10061. https://doi.org/10.1021/jacs.7b04930

Dou, Y., Wang, Q., Ji, H., & Liu, H. (2025). Probing cation dynamics and phase transition in hybrid organic-inorganic perovskites by 13C solid-state NMR spectroscopy at very high resolution. Journal of Magnetic Resonance Open, 23, 100197. https://doi.org/10.1016/j.jmro.2025.100197

Mishra, A., Hope, M. A., Grätzel, M., & Emsley, L. (2023). A Complete Picture of Cation Dynamics in Hybrid Perovskite Materials from Solid-State NMR Spectroscopy. Journal of the American Chemical Society, 145(2), 978–990. https://doi.org/10.1021/jacs.2c10149

Lewandowski, J. R., Sass, H. J., Grzesiek, S., Blackledge, M., & Emsley, L. (2011). Site-Specific Measurement of Slow Motions in Proteins. Journal of the American Chemical Society, 133(42), 16762–16765. https://doi.org/10.1021/ja206815h

Lewandowski, J. R. (2013). Advances in Solid-State Relaxation Methodology for Probing Site-Specific Protein Dynamics. Accounts of Chemical Research, 46(9), 2018–2027. https://doi.org/10.1021/ar300334g

Krushelnitsky, A., & Reichert, D. (2005). Solid-state NMR and protein dynamics. Progress in Nuclear Magnetic Resonance Spectroscopy, 47(1–2), 1–25. https://doi.org/10.1016/j.pnmrs.2005.04.001

Mentink-Vigier, F., Vega, S., & De Paëpe, G. (2017). Fast and accurate MAS–DNP simulations of large spin ensembles. Physical Chemistry Chemical Physics, 19(5), 3506–3522. https://doi.org/10.1039/C6CP07881H

Bengs, C. (2021). Markovian exchange phenomena in magnetic resonance and the Lindblad equation. Journal of Magnetic Resonance, 322, 106868. https://doi.org/10.1016/j.jmr.2020.106868

Ernst, M. (2023). Relaxation in NMR Spectroscopy. In Two-Dimensional (2D) NMR Methods (pp. 93–134). John Wiley & Sons, Ltd. https://doi.org/10.1002/9781119806721.ch4

Stroganov, O. V., Chilov, G. G., & Švedas, V. K. (2003). Force field parametrization for 6-aminopenicillanic acid. Journal of Molecular Structure: THEOCHEM, 631(1), 117–125. https://doi.org/10.1016/S0166-1280(03)00231-8

Takegoshi, K., & Terao, T. (2002). C 13 nuclear Overhauser polarization nuclear magnetic resonance in rotating solids: Replacement of cross polarization in uniformly C13 labeled molecules with methyl groups. The Journal of Chemical Physics, 117(4), 1700–1707. https://doi.org/10.1063/1.1485062

Tatman, B. P., Sridharan, V., Uttarkabat, M., Jaroniec, C. P., Ernst, M., Rovó, P., & Schanda, P. (2025). Bumps on the Road: The Way to Clean Relaxation Dispersion Magic-Angle Spinning NMR. Journal of the American Chemical Society, 147(32), 29315–29326. https://doi.org/10.1021/jacs.5c09057

Haupt, J. (1972). A new effect of dynamic polarization in a solid obtained by rapid change of temperature. Physics Letters A, 38(6), 389–390. https://doi.org/10.1016/0375-9601(72)90219-8

Yagita, T., Paul, S., Papawassiliou, W., Sakiyama, A., Tomita, Y., Saito, T., Hediger, S., De Paëpe, G., & Fujisawa, S. (2026). Atomic Structure of Phosphorylated Nanocellulose Revealed by Dynamic Nuclear Polarization-Enhanced Solid-State NMR. Journal of the American Chemical Society. https://doi.org/10.1021/jacs.5c17152

Ernst, M. (2003). Heteronuclear spin decoupling in solid-state NMR under magic-angle sample spinning. Journal of Magnetic Resonance, 162(1), 1–34. https://doi.org/10.1016/S1090-7807(03)00074-0

Scott, F. J., Dubroca, T., Schurko, R. W., Hill, S., Long, J. R., & Mentink-Vigier, F. (2024). Characterization of dielectric properties and their impact on MAS-DNP NMR applications. Journal of Magnetic Resonance, 365, 107742. https://doi.org/10.1016/j.jmr.2024.107742

Zeitler, J. A., Taday, P. F., Newnham, D. A., Pepper, M., Gordon, K. C., & Rades, T. (2007). Terahertz pulsed spectroscopy and imaging in the pharmaceutical setting - a review. Journal of Pharmacy and Pharmacology, 59(2), 209–223. https://doi.org/10.1211/jpp.59.2.0008

Boldyrev, K. N., Anikeeva, V. E., Semenova, O. I., & Popova, M. N. (2020). Infrared Spectra of the CH₃ NH₃ PbI₃ Hybrid Perovskite: Signatures of Phase Transitions and of Organic Cation Dynamics. The Journal of Physical Chemistry C, 124(42), 23307–23316. https://doi.org/10.1021/acs.jpcc.0c06103

Maity, S., Verma, S., Ramaniah, L. M., & Srinivasan, V. (2022). Deciphering the Nature of Temperature-Induced Phases of MAPbBr3 by Ab Initio Molecular Dynamics. Chemistry of Materials, 34(23), 10459–10469. https://doi.org/10.1021/acs.chemmater.2c02453

Drużbicki, K., Pinna, R. S., Rudić, S., Jura, M., Gorini, G., & Fernandez-Alonso, F. (2016). Unexpected Cation Dynamics in the Low-Temperature Phase of Methylammonium Lead Iodide: The Need for Improved Models. The Journal of Physical Chemistry Letters, 7(22), 4701–4709. https://doi.org/10.1021/acs.jpclett.6b01822

Shannon, C. E. (1948). A mathematical theory of communication. The Bell System Technical Journal, 27(3), 379–423. https://doi.org/10.1002/j.1538-7305.1948.tb01338.x

Prager, M., & Heidemann, A. (1997). Rotational Tunneling and Neutron Spectroscopy: A Compilation. Chemical Reviews, 97(8), 2933–2966. https://doi.org/10.1021/cr9500848

Pourquié, J. F. J. M., Emid, S., Smidt, J., & Wind, R. A. (1977). On the dynamical coupling between the dipolar and tunneling system of CH3-groups in solids at high temperatures. Physics Letters A, 61(3), 198–200. https://doi.org/10.1016/0375-9601(77)90293-6

Thurber, K. R., Yau, W.-M., & Tycko, R. (2010). Low-temperature dynamic nuclear polarization at 9.4 T with a 30 mW microwave source. Journal of Magnetic Resonance, 204(2), 303–313. https://doi.org/10.1016/j.jmr.2010.03.016

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