Pan-European solid-state NMR Infrastructure for Chemistry-Enabling Access.

R. Shukla, A. J. Peoples, K. C. Ludwig, S. Maity, M. G. N. Derks, S. D. Benedetti, A. M. Krueger, B. J. A. Vermeulen, T. Harbig, F. Lavore, R. Kumar, R. Honorato, F. Grein, K. Nieselt, Y. P. Liu, A. Bonvin, M. Baldus, U. Kubitscheck, E. Breukink, C. Achor, "An antibiotic from an uncultured bacterium binds to an immutable target"
Cell
DOI: 186.10.1016/j.cell.2023.07.038
Open access: https://pubmed.ncbi.nlm.nih.gov/37611581
Raw data: https://zenodo.org/records/7075976

B. S. de Almeida, D. Torodii, P. Moutzouri and L. Emsley, "Barriers to resolution in 1H NMR of rotating solids"
J. Magn. Reson Vol.357, 107588
DOI: 10.1016/j.jmr.2023.107557
Open access: https://www.sciencedirect.com/science/article/pii/S1090780723001921
Raw data: https://zenodo.org/records/8360147

Venkatesh, A.; Casano, G.; Rao, Y.; De Biasi, F.; Perras, F. A.; Kubicki, D. J.; Siri, D.; Abel, S.; Karoui, H.; Yulikov, M.; Ouari, O.; Emsley, L, "Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP"
Angewandte Chemie International edition Vol.63, , 31
DOI: 10.1002/anie.202304844
Open access: https://onlinelibrary.wiley.com/doi/10.1002/anie.202304844
Raw data: https://zenodo.org/records/7955264

Fykouras, K.; Lahnsteiner, J.; Leupold, N.; Tinnemans, P.; Moos, R.; Panzer, F.; Wijs, G. A. de; Bokdam, M.; Grüninger, H.; Kentgens, A. P. M, "Disorder to Order: How Halide Mixing in MAPbI3−xBrx Perovskites Restricts MA Dynamics"
J. Mater. Chem. A
DOI: 10.1039/D2TA0 9069D
Open access: https://pubs.rsc.org/en/content/articlepdf/2023/ta/d2ta09069d
Raw data: https://doi.org/10.34973/f550-9765

?imko, F.; Rakhmatullin, A.; King, G.; Allix, M.; Bessada, C.; Netriov, Z.; Krishnan, D.; Korenko, M, "Cesium Oxo-Fluoro-Aluminates in the CsF-Al2O3 System: Synthesis and Structural Characterization"
Inorg. Chem
DOI: 10.1021/acs.ino rgchem.3c0238 6

Chen, C.; Serykh, A.; Kierzkowska, A.; Gajan, D.; Docherty, S.; Yakimov, A.; Abdala, P.; Copéret, C.; Florian, P.; Fedoroc, A.; Müller, C., Alexander I. Serykh, Agnieszka Kierzkowska, David Gajan, Scott R. Docherty, "Reversible transformation of sub-nanometer Ga-based clusters to isolated Ga sites creates active centers for propane dehydrogenation"
Catal. Sci. Technol Vol.14, 379-390
DOI: 10.1039/D3CY01446K
Open access: https://pubs.rsc.org/en/content/articlepdf/2024/cy/d3cy01446k
Raw data: https://zenodo.org/records/13957039
Chen2024 CSA 14 379-390.pdf

Moroz, I. B.; Feldman, Y.; Carmieli, R.; Liu, X.; Leskes, M., "Endogenous Metal-Ion Dynamic Nuclear Polarization for NMR Signal Enhancement in Metal Organic Frameworks"
Chem. Sci. Vol.15, 336-348, 1
DOI: 10.1039/d3sc03456a
Open access: https://pubs.rsc.org/en/content/articlelanding/2024/sc/d3sc03456a
Raw data: https://weizmann.elsevierpure.com/en/datasets/data-for-endogenous-metal-ion-dynamic-nuclear-polarization-for-nm/

F. De Biasi, M. A. Hope, Y. F. Qiu, P. J. Brown, M. Visegrdi, O. Ouari, M. R. Wasielewski and L. Emsley, "Magic Angle Spinning Solid-State13 Photochemically Induced Dynamic Nuclear Polarization by a Synthetic Donor-Chromophore-Acceptor System at 9.4 T."
Journal of Physical Chemistry Letters Vol.15, 5488-5494
DOI: 10.1021/acs.jpclett.4c01121
Open access: https://pubs.acs.org/doi/10.1021/acs.jpclett.4c01121
Raw data: https://zenodo.org/records/11184222

F. De Biasi, G. Karthikeyan, M. Visegrdi, M. Levien, M. A. Hope, P. J. Brown, M. R. Wasielewski, O. Ouari and L. Emsley, "Light-Induced H NMR Hyperpolarization in Solids at 9.4 and 21.1"
T. J. Am. Chem. Soc Vol.146, 19667-19672
DOI: 10.1021/jacs.4c06151
Open access: https://pubs.acs.org/doi/epdf/10.1021/jacs.4c06151
Raw data: https://zenodo.org/records/12685639

S. Jekhmane, M. G. N. Derks, S. Maity, C. J. Slingerland, K. Tehrani, J. Medeiros-Silva, V. Charitou, D. Ammerlaan, C. Fetz, N. A. Consoli, R. V. K. Cochrane, E. J. Matheson, M. van der; Weijde, B. O. W. Elenbaas, F. Lavore, R. Cox, J. H. Lorent, M. Baldu, "Host defence peptide plectasin targets bacterial cell wall precursor lipid II by a calcium-sensitive supramolecular mechanism"
Nature Microbiology
DOI: 10.1038/s41564-024-01696-9
Open access: https://www.nature.com/articles/s41564-024-01696-9
Raw data: https://doi.org/10.5281/zenodo.7985263

W. F. Luo, S. Kim, N. Lempesis, L. Merten, E. Kneschaurek, M. Dankl, V. Carnevali, L. Agosta, V. Slama, Z. Vanorman, M. Siczek, W. Bury, B. Gallant, D. J. Kubicki, M. Zalibera, L. Piveteau, M. Deconinck, L. A. Guerrero-León, A. T. Frei, P. A. Gaina, E. Ca, "From Chalcogen Bonding to S-π Interactions in Hybrid Perovskite Photovoltaics"
Advanced Science
DOI: 10.1002/advs.202405622
Open access: https://onlinelibrary.wiley.com/doi/epdf/10.1002/advs.202405622
Raw data: https://zenodo.org/records/12668415

Perego, J., Daolio, A., Bezuidenhout, C.X., Piva, S., Prando, G., et al., "Solid State Machinery of Multiple Dynamic Elements in a Metal–Organic Framework"
Angewandte Chemie International Edition
DOI: 10.1002/anie.202317094
Open access: https://onlinelibrary.wiley.com/doi/10.1002/anie.202317094
Raw data: https://hal.science/hal-04754231

Badoni, S.; Berruyer, P.; Emsley, L., "Optimal Sensitivity for 1H Detected Relayed DNP of Organic Solids at Fast MAS"
J. Magn. Reson
DOI: 10.1016/j.jmr.2 024.107645
Open access: https://pubs.acs.org/doi/epdf/10.1021/acs.jpca.4c02452?ref=article
Raw data: https://pubs.acs.org/doi/10.1021/acs.jpca.4c02452?goto=supporting-info

S. Badoni, P. Berruyer, L. Niccoli, A. Lesage and L. Emsley, "Maximizing Relayed H Hyperpolarization Transfer by Slow-Fast MAS NMR Spectroscopy"
J. Phys. Chem. A Vol.128, 7005-7012
DOI: 10.1021/acs.jpca.4c02452
Open access: https://pubs.acs.org/doi/epdf/10.1021/acs.jpca.4c02452?ref=article
Raw data: https://pubs.acs.org/doi/10.1021/acs.jpca.4c02452?goto=supporting-info

Venkatesh, A.; Casano, G.; Wei, R.; Rao, Y.; Lingua, H.; Karoui, H.; Yulikov, M.; Ouari, O.; Emsley, L, "Rational Design of Dinitroxide Polarizing Agents for Dynamic Nuclear Polarization to Enhance Overall NMR Sensitivity"
Angew. Chem. Int. Ed. Engl
DOI: doi.org/10.1002 /anie.20231733 7
Open access: https://onlinelibrary.wiley. com/doi/10.1002/anie.202 317337
Raw data: https://zenodo.org/doi /10.5281/zenodo.1047 2538

Bastos, R., Marín-Montesinos, I., Ferreira, S.S., Mentink-Vigier, F., Sardo, M., Mafra, L., Coimbra, M.A., Coelho, E., "Covalent connectivity of glycogen in brewer’s spent yeast cell walls revealed by enzymatic approaches and dynamic nuclear polarization NMR"
Carbohydrate Polymers
DOI: 10.1016/j.carbpol.2023.121475
Open access: https://www.sciencedirect.com/science/article/pii/S0144861723009402
Raw data: https://zenodo.org/records/14000959

Miao, Z.; Scott, F. J.; Van Tol, J.; Bowers, C. R.; Veige, A. S.; Mentink-Vigier, F. , "Soliton Based Dynamic Nuclear Polarization: An Overhauser Effect in Cyclic Polyacetylene at High Field and Room Temperature"
J. Phys. Chem. Lett Vol.15, 3369-3375, 12
DOI: 10.1021/acs.jpclett.3c03591
Open access: https://pubmed.ncbi.nlm.nih.gov/38498927/
Raw data: https://zenodo.org/records/14645908

Steinberg, Y., Sebti, E., Moroz, I.B., et al., "Composition and Structure of the solid electrolyte interphase on Na-Ion Anodes Revealed by Exo- and Endogenous Dynamic Nuclear Polarization─NMR Spectroscopy"
J. Am. Chem. Soc
DOI: 10.1021/jacs.4c06823
Open access: https://pubs.acs.org/doi/10.1021/jacs.4c06823
Raw data: https://doi.org/10.34933/46bd9e52-9e84-4c02-bb5e-e332a6296a7d

Torodii, D.; Holmes, J. B.; Grohe, K.; De Oliveira-Silva, R.; Wegner, S.; Sakellariou, D.; Emsley, L. , "Observation of 1H-1H J-Couplings in Fast Magic-Angle-Spinning Solid-State NMR Spectroscopy"
Nat Commun Vol.15, 10799, 1
DOI: 10.1038/s41467-024-55126-9.
Open access: https://www.nature.com/articles/s41467-024-55126-9
Raw data: https://zenodo.org/records/14186568

Niccoli, L.; Casano, G.; Menzildjian, G.; Yulikov, M.; Robinson, T.; Akrial, S.-E.; Wang, Z.; Reiter, C.; Purea, A.; Siri, D.; Venkatesh, A.; Emsley, L.; Gajan, D.; Lelli, M.; Ouari, O.; Lesage, A., "Efficient DNP at High Fields and Fast MAS with Antenna-Sensitized Dinitroxides"
Chem. Sci
DOI: 10.1039/d4sc04473h
Open access: https://pubs.rsc.org/en/content/articlelanding/2024/sc/d4sc04473h
Raw data: https://www.rsc.org/suppdata/d4/sc/d4sc04473h/d4sc04473h1.pdf

Moroz, I. B.; Katzav, N.; Svirinovsky-Arbeli, A.; Leskes, M. , "A Practical Guide to Metal Ions Dynamic Nuclear Polarization in Materials Science"
Journal of Magnetic Resonance Open Vol.21,
DOI: 10.1016/j.jmro.2024.100173
Open access: https://www.sciencedirect.com/science/article/pii/S2666441024000281?via%3Dihub

Levien, M.; De Biasi, F.; Karthikeyan, G.; Casano, G.; Visegrdi, M.; Ouari, O.; Emsley, L, "Mechanism of Solid-State1 H Photochemically Induced Dynamic Nuclear Polarization in a Synthetic Donor–Chromophore–Acceptor at 0.3 T"
J. Phys. Chem. Lett Vol.15, 11097-11103, 44
DOI: 10.1021/acs.jpclett.4c02805
Open access: https://pubs.acs.org/doi/10.1021/acs.jpclett.4c02805
Raw data: https://pubs.acs.org/doi/suppl/10.1021/acs.jpclett.4c02805/suppl_file/jz4c02805_si_001.pdf

Hundebøl, B. N. R. G.; Rohde, P. D.; Kristensen, T. N.; Jensen, R. W. M.; Vosegaard, T.; Sørensen, J. G., "Bugs on Drugs: Paracetamol Exposure Reveals Genotype-Specific Generational Effects on Life History Traits in Drosophila Melanogaster"
Insects Vol.15, 763, 10
DOI: 10.3390/insects15100763
Open access: https://doi.org/10.3390/insects15100763.
Raw data: https://www.mdpi.com/2075-4450/15/10/763#app1-insects-15-00763

Badoni, S.; Berruyer, P.; Emsley, L. , "Optimal Sensitivity for 1H Detected Relayed DNP of Organic Solids at Fast MAS"
Journal of Magnetic Resonance Vol.360, 107645
DOI: 10.1016/j.jmr.2024.107645
Open access: https://pdf.sciencedirectassets.com/272577/1-s2.0-S1090780724X00038/1-s2.0-S1090780724000296/main.pdf?X-Amz-Security-Token=IQoJb3JpZ2luX2VjECsaCXVzLWVhc3QtMSJGMEQCIDG4bdldRHif5740DtDBTEcG0szuHV0sYr8NyNCBKsmmAiAZW4l3XY7DVcIVr9UMyxgGf0MR5wUPLvNO6CxjhiEErCq8
Raw data: https://www.sciencedirect.com/science/article/pii/S1090780724000296?via%3Dihub

Chatterjee, S.; Venkatesh, A.; Sigurdsson, S. Th.; Mentink-Vigier, F. , "Role of Protons in and around Strongly Coupled Nitroxide Biradicals for Cross-Effect Dynamic Nuclear Polarization."
J. Phys. Chem. Lett. Vol.15, 2160-2168, 8
DOI: 10.1021/acs.jpclett.3c03472
Open access: https://pubs.acs.org/doi/10.1021/acs.jpclett.3c03472
Raw data: https://zenodo.org/records/10463869

Wan, Z.; Shi, M.; Gong, Y.; Lucci, M.; Li, J.; Zhou, J.; Yang, X.-L.; Lelli, M.; He, X.; Mao, J, "Multitasking Pharmacophores Support Cabotegravir-Based Long-Acting HIV Pre-Exposure Prophylaxis (PrEP)."
Molecules Vol.29, 376, 2
DOI: 10.3390/molecules29020376
Open access: https://www.mdpi.com/1420-3049/29/2/376
molecules-2812068-supplementary.pdf

Martnez-Lpez, J. C.; Santos Rodrguez, M.; Oliver Cuenca, V.; Silva Testa, G.; Van Eck, E.; Zhao, E. W.; Lozano, . E.; lvarez, C.; Carretero-Gonzlez, J., "Dibenzodioxin-Based Polymers of Intrinsic Microporosity with Enhanced Transport Properties for Lithium Ions in Aqueous Media"
Macromolecules Vol.57, 9442-9456, 19
DOI: 10.1021/acs.macromol.4c01243
Open access: https://pubs.acs.org/doi/10.1021/acs.macromol.4c01243
Raw data: https://rua.ua.es/entities/publication/e8d4ac47-29f9-4b16-bd9a-bf9216406cb8

Torodii, D.; Holmes, J. B.; Moutzouri, P.; Nilsson Lill, S. O.; Cordova, M.; Pinon, A. C.; Grohe, K.; Wegner, S.; Putra, O. D.; Norberg, S.; Welinder, A.; Schantz, S.; Emsley, L. , "Crystal Structure Validation of Verinurad via Proton-Detected Ultra-Fast MAS NMR and Machine Learning"
Faraday Discuss 143-158
DOI: 10.1039/D4FD00076E
Open access: https://pubs.rsc.org/en/content/articlepdf/2025/fd/d4fd00076e
Raw data: https://archive.materialscloud.org/records/7v74k-sbq73

Soltsov. M; Pinon. A; Aussenac. F; Schlagnitweit. J; Reiter. C; Purea. A; Melzi. R; Engelke. F; Martin. D; Krambeck. S; Biscans. A; Kay. E; Emsley. L; Schantz. S, "1H–19F cross-polarization magic angle spinning dynamic nuclear polarization NMR investigation of advanced pharmaceutical formulations"
J. Mag. Reso Vol.371,
DOI: 10.1016/j.jmr.2024.107827
Open access: https://www.sciencedirect.com/science/article/pii/S1090780724002118?via%3Dihub
Raw data: https://doi.org/10.5281/zenodo.14974977

Koppe, J.; Sanders, K. J.; Robinson, T. C.; Lejeune, A. L.; Proriol, D.; Wegner, S.; Purea, A.; Engelke, F.; Clément, R. J.; Grey, C. P.; Pell, A. J.; Pintacuda, G, "Resolving Structures of Paramagnetic Systems in Chemistry and Materials Science by Solid‐State NMR: The Revolving Power of Ultra‐Fast MAS"
Angew Chem Int Ed Vol.64, , 1
DOI: 10.1002/anie.202408704
Open access: https://onlinelibrary.wiley.com/doi/epdf/10.1002/anie.202408704
Raw data: https://zenodo.org/records/11120901

Holmes, J. B.; Torodii, D.; Balodis, M.; Cordova, M.; Hofstetter, A.; Paruzzo, F.; Nilsson Lill, S. O.; Eriksson, E.; Berruyer, P.; Simões De Almeida, B.; Quayle, M.; Norberg, S.; Ankarberg, A. S.; Schantz, S.; Emsley, L., "Atomic-Level Structure of the Amorphous Drug Atuliflapon via NMR Crystallography. "
. Faraday Discuss 342-354, 255
DOI: 10.1039/D4FD00078A
Open access: https://pubs.rsc.org/en/content/articlepdf/2025/fd/d4fd00078a
Raw data: https://doi.org/10.24435/materialscloud:9r-b9

Afrough. A; Pérez-Mendigorri. M; Vosegaar. T, "Automated Data Processing Workflows for Non-Expert Users of NMR Facilities"
MRC 604-612, 63
DOI: 10.1002/mrc.5540
Open access: https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5540
Raw data: https://doi.org/10.5281/zenodo.15163468
2025_MRC.pdf

Koppe. J; Yakimov. A; Gioffrè. D; Usteri. M; Vosegaard. T; Pintacuda. G; Lesage. A; Pell. A; Mitchell. S; Pérez-Raminez. J; Copéret. C., "Coordination environments of Pt single-atom catalysts from NMR signatures"
Springer Nature Vol.642, 613-619
DOI: 10.1038/s41586-025-09068-x
Open access: https://www.nature.com/articles/s41586-025-09068-x
10.1038:s41586-025-09068-x.pdf

Afrough, A.; Pérez‐Mendigorri, M.; Vosegaard, T., "Data Processing Workflows for Non‐Expert Users of NMR Facilities"
Magnetic Reson in Chemistry Vol.63, 604-612, 8
DOI: 10.1002/mrc.5540.
Open access: https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5540
Raw data: https://doi.org/10.5281/zenodo.15163468

Cosquer, R. P.; Pinon, A. C.; ?oltsov, M.; Hawarden, L. E.; Abraham, A.; Tobyn, M.; Blanc, F. , "Characterizing13 C Spectral Assignments and Substituent Distributions of Hydroxypropylmethylcellulose Acetyl Succinate Using Dynamic Nuclear Polarization Nuclear Magnetic Resonance Spectroscopy."
Mol. Pharmaceutics
DOI: 10.1021/acs.molpharmaceut.5c00359
Open access: https://pubs.acs.org/doi/pdf/10.1021/acs.molpharmaceut.5c00359?ref=article_openPDF
Raw data: https://pubs.acs.org/doi/10.1021/acs.molpharmaceut.5c00359?goto=supporting-info

Kumar, A.; Kentgens, A. P. M, "Unravelling Crosslinking and Molecular Structure in Complex Polyurethanes via Advanced Multinuclear Solid-State NMR"
Polymer Vol.325,
DOI: 10.1016/j.polymer.2025.128245
Open access: https://pdf.sciencedirectassets.com/271607/1-s2.0-S0032386125X00070/1-s2.0-S0032386125002319/main.pdf?X-Amz-Security-Token=IQoJb3JpZ2luX2VjECwaCXVzLWVhc3QtMSJGMEQCIEit%2FEm3PcdD%2FiQ3KvQZwT5B3sQyAx4O3q5V9jF9SAXjAiBip8P2CQGvQ9YEu%2B%2BrlnDGTeiu8sPcO4VKhJwY
Raw data: https://doi.org/10.34973/kbcf-m289

Röllig, R.; Lebreton, A.; Grenga, L.; Cresswell, R.; Lett, S.; Tryfona, T.; Navarro, D.; Lambert, J.; Grisel, S.; Gimbert, I.; Martens, H. J.; Miotello, G.; Yu, X.; Drula, E.; Rosso, M.-N.; Tarrago, L.; Henrissat, B.; Johansen, K.; Dupree, R.; Armengaud, , "Decay under Anoxia by the Brown-Rot Fungus Fomitopsis Pinicola"
Nat Commun Vol.16, 7352, 1
DOI: 10.1038/s41467-025-62567-3
Open access: https://www.nature.com/articles/s41467-025-62567-3
Raw data: https://wrap.warwick.ac.uk/id/eprint/191899/

Wong, Y. T. A.; Negroni, M.; Kentgens, A. P. M. , "Enhancing Half-Integer Quadrupolar Solid-State NMR Signals via Steady States: A Double Frequency Sweep-Based Approach"
The Journal of Chemical Physics Vol.16J2, , 9
DOI: The Journal of Chemical Physics
Open access: https://pubs.aip.org/aip/jcp/article/162/9/094202/3338759/Enhancing-half-integer-quadrupolar-solid-state-NMR
Raw data: https://data.ru.nl/collections/ru/imm/nmr_2024_wong_quadrupolar_signals_dsc_541

Melis Yarar, Zixuan Chen, Diana Piankova, Matthias Becker, Alexander V. Yakimov, "Local Structure and Surface Acidity of Overlayers Prepared by Atomic Layer Deposition of Silica on Alumina"
Chem. Mater. Vol.37, 7974-7986, 19
DOI: 10.1021/acs.chemmater.5c01832
Raw data: https://doi.org/10.5281/zenodo.17293607
local-structure-and-surface-acidity.pdf

Martínez-Ortigosa, J.; Tarach, K. A.; Rogala, O.; Linares, N.; Góra-Marek, K.; García-Martínez, J., "Leveraging Mesoporosity and Acidity in Interzeolite Transformation Intermediates for Plastic Waste Valorization"
Applied Catalysis B: Environment and Energy Vol.379,
DOI: 10.1016/j.apcatb.2025.125685
Open access: https://www.sciencedirect.com/science/article/pii/S092633732500668X?via%3Dihub
Raw data: https://digital.csic.es/handle/10261/403135

Abutbul, R. E.; Jardon-Alvarez, D.; Houben, L.; Golani, O.; Sivan, E.; Carmieli, R.; Kaminker, I.; Leskes, M., " Metal Ion Dynamic Nuclear Polarization in Mn(II)-Doped CdS Nanocrystals: Atomic-Scale Investigation of the Dopant and Its Host"
ACS Nano Vol.19, 17640-17652, 18
DOI: 10.34933/66b94130-02c8-4441-be00-f2d5f8b4b4b2
Open access: https://weizmann.elsevierpure.com/en/publications/metal-ion-dynamic-nuclear-polarization-in-mnii-doped-cds-nanocrys/
Raw data: https://weizmann.elsevierpure.com/en/datasets/data-for-metal-ion-dynamic-nuclear-polarization-in-mnii-doped-cds/

Moroz, I. B.; Jardón-Álvarez, D.; Leskes, M., "The Role of Spin Diffusion in Endogenous Metal Ions DNP"
The Journal of Chemical Physics Vol.162, 124201, 2
DOI: 10.34933/fc475f2f-45d5-45c6-b637-63f9b6d06952
Open access: https://weizmann.elsevierpure.com/en/publications/the-role-of-spin-diffusion-in-endogenous-metal-ions-dnp/
Raw data: https://weizmann.elsevierpure.com/en/datasets/data-for-the-role-of-spin-diffusion-in-endogenous-metal-ions-dnp/

Chatterjee, S.; Scott, F. J.; Sigurdsson, S. Th.; Venkatesh, A.; Mentink-Vigier, F. , "Indirect Detection of the Protons in and around Biradicals and Their Mechanistic Role in MAS-DNP"
J. Phys. Chem. Lett. Vol.16, 635-641, 2
DOI: 10.1021/acs.jpclett.4c03254
Open access: https://pubs.acs.org/doi/10.1021/acs.jpclett.4c03254
Raw data: https://zenodo.org/uploads/13720289