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Interdisciplinary Nanoscience Center

Danish Center for Ultrahigh Field NMR Spectroscopy

Publications

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Haist, M., Divoux, T., Krakowiak, K. J., Skibsted, J., Pellenq, R. J. M., Müller, H. S. & Ulm, F. J. (2021). Creep in reactive colloidal gels: A nanomechanical study of cement hydrates. Physical Review Research , 3(4), Article 043127. https://doi.org/10.1103/PhysRevResearch.3.043127

Young, J. F., Larsen, L. B., Malmendal, A., Nielsen, N. C., Straadt, I. K., Oksbjerg, N. & Bertram, H. C. (2010). Creatine-induced activation of antioxidative defence in myotube cultures revealed by explorative NMR-based metabonomics and proteomics. Journal of the international society of sports nutrition, 7(9). https://doi.org/10.1186/1550-2783-7-9

Bretschneider, C. O., Akbey, Ü., Aussenac, F., Olsen, G. L., Feintuch, A., Oschkinat, H. & Frydman, L. (2016). Cover Picture: On The Potential of Dynamic Nuclear Polarization Enhanced Diamonds in Solid-State and Dissolution ¹³C NMR Spectroscopy (ChemPhysChem 17/2016). ChemPhysChem, 17(17), 2609. https://doi.org/10.1002/cphc.201600878

Zajac, M., Skocek, J., Skibsted, J. & Ben Haha, M. (2021). Co₂ mineralization of demolished concrete wastes into a supplementary cementitious material – a new ccu approach for the cement industry. RILEM Technical Letters, 6, 53-60. https://doi.org/10.21809/rilemtechlett.2021.141

Malmos, K. G., Bjerring, M., Jessen, C. M., Nielsen, E. H. T., Poulsen, E. T., Christiansen, G., Vosegaard, T., Skrydstrup, T., Enghild, J. J., Pedersen, J. S. & Otzen, D. E. (2017). Correction to: How glycosaminoglycans promote fibrillation of salmon calcitonin. Journal of Biological Chemistry, 292(38), 15992. https://doi.org/10.1074/jbc.A116.715466

Srivastava, D., Vosegaard, T., Massiot, D. & Grandinetti, P. J. (2020). Core Scientific Dataset Model: A lightweight and portable model and file format for multi-dimensional scientific data. PLOS ONE, 15(1), Article e0225953. https://doi.org/10.1371/journal.pone.0225953

Koppe, J., Yakimov, A. V., Gioffrè, D., Usteri, M. E., Vosegaard, T., Pintacuda, G., Lesage, A., Pell, A. J., Mitchell, S., Pérez-Ramírez, J. & Copéret, C. (2025). Coordination environments of Pt single-atom catalysts from NMR signatures. Nature, 642(8068), 613-619. https://doi.org/10.1038/s41586-025-09068-x

Bretschneider, C., Karabanov, A., Nielsen, N. C. & Köckenberger, W. (2012). Conversion of parahydrogen induced longitudinal two-spin order to evenly distributed single spin polarisation by optimal control pulse sequences. Journal of Chemical Physics, 136(9), 094201. https://doi.org/10.1063/1.3691193

Hass, M. A. S. & Mulder, F. A. A. (2015). Contemporary NMR Studies of Protein Electrostatics. Annual Review of Biophysics, 44, 53-75. https://doi.org/10.1146/annurev-biophys-083012-130351

Vinding, M. S., Guérin, B. & Nielsen, N. C. (2014). Constraining local and global SAR in MRI pulse design. Poster session presented at 35th Danish NMR Meeting, Denmark.

Juhl, D. W., Risør, M. W., Scavenius, C., Rasmussen, C. B., Otzen, D., Nielsen, N. C. & Enghild, J. J. (2019). Conservation of the Amyloid Interactome Across Diverse Fibrillar Structures. Scientific Reports, 9(1), Article 3863. https://doi.org/10.1038/s41598-019-40483-z

Bak, M., Bywater, R., Hohwy, M., Thomsen, J. K., Adelhorst, K., Jakobsen, H. J., Sørensen, O. W. & Nielsen, N. C. (2001). Conformation of alamethicin in oriented phospholipid bilayers determined by ¹⁵N solid-state NMR. Biophysical Journal, 81, 1684-1698.

Bak, M., Bywater, R. P., Hohwy, M., Thomsen, J. K., Adelhorst, K., Jakobsen, H. J., Sørensen, O. W. & Nielsen, N. C. (2001). Conformation of Alamethicin in Oriented Phospholipid Bilayers Determined by 15N Solid-State Nuclear Magnetic Resonance. Biophysical Journal, (81), 1684-1698.

Erdemi, H., Akbey, Ü. & Meyer, W. H. (2010). Conductivity behavior and solid state NMR investigation of imidazolium-based polymeric ionic liquids. Solid State Ionics, 181(35-36), 1586-1595. https://doi.org/10.1016/j.ssi.2010.08.018

Nielsen, N. C. & Sørensen, O. W. (1995). Conditional Bounds on Polarization Transfer. Journal of Magnetic Resonance, 114, 24-31.

Tosner, Z., Andersen, R., Stevensson, B., Edén, M., Nielsen, N. C. & Vosegaard, T. (2014). Computer-intensive simulation of solid-state NMR experiments using SIMPSON. Journal of Magnetic Resonance, 246, 79-93. https://doi.org/10.1016/j.jmr.2014.07.002

Vinding, M. S., Nielsen, N. C., Suter, D. & Maximov, I. (2015). Computational framework “blOCh” for a multidimensional RF pulse design using optimal control theory. Poster session presented at European Society for Magnetic Resonance in Medicine and Biology, Edinburgh, United Kingdom.

Tosner, Z., Nielsen, N. C. & Vinding, M. S. (2017). Computational design of NMR pulse sequences. In J. C. Lindon, G. E. Tranter & D. W. Koppenaal (Eds.), Encyclopedia of Spectroscopy and Spectrometry: Encyclopedia of Spectroscopy and Spectrometry (Third Edition) (3rd ed., pp. 341–349). Elsevier. https://doi.org/10.1016/B978-0-12-409547-2.12105-5

Nielsen, N. C. (2005). Computational Aspects of Biological Solid-State NMR Spectroscopy. In NMR Spectroscopy of Biological Solids (pp. Chapter 11). Taylor & Francis.

Oktaviani, N. A., Pool, T. J., Kamikubo, H., Slager, J., Scheek, R. M., Kataoka, M. & Mulder, F. A. A. (2012). Comprehensive determination of protein tyrosine pKa values for photoactive yellow protein using indirect 13C NMR spectroscopy. Biophysical Journal, 102(3), 579-86. https://doi.org/10.1016/j.bpj.2011.12.024

Rodriguez, E. T., Richardson, I. G., Black, L., Boehm-Courjault, E., Nonat, A. & Skibsted, J. (2015). Composition, silicate anion structure and morphology of calcium silicate hydrates (C-S-H) synthesised by silica-lime reaction and by controlled hydration of tricalcium silicate (C₃S). Advances in applied ceramics, 114(7), 362-371. https://doi.org/10.1179/1743676115Y.0000000038

Khaneja, N., Kehlet, C., Glaser, S. J. & Nielsen, N. C. (2006). Composite dipolar recoupling: anisotropy compensated coherence transfer in solid-state NMR. Journal of Chemical Physics, 124, 114503-1 - 114503-7.

Zajac, M., Song, J., Skocek, J., Ben Haha, M. & Skibsted, J. (2023). Composite cements with aqueous and semi-dry carbonated recycled concrete pastes. Construction and Building Materials, 407, Article 133362. https://doi.org/10.1016/j.conbuildmat.2023.133362

Steenberg, M., Herfort, D., Poulsen, S. L., Skibsted, J. & Damtoft, J. S. (2011). Composite cement based on Portland cement clinker, limestone and calcined clay. XIII International Congress on the Chemistry of Cement, 97.

Enemark-Rasmussen, K., Moesgaard, M., Køhler, L. L., Tran, T. T. & Skibsted, J. (2015). Comparison of the pozzolanic reactivity for flash and soak calcined clays in Portland cement blends. In K. Scrivener & A. Favier (Eds.), Calcined Clays for Sustainable Concrete: Proceedings of the 1st International Conference on Calcined Clays for Sustainable Concrete (pp. 151-157). Springer. https://doi.org/10.1007/978-94-017-9939-3_19

Bertram, H. C., Jakobsen, H. J. & Andersen, H. J. (2004). Combined High-Field ¹³C CP MAS NMR and Low-Field NMR Relaxation Measurements on Post Mortem Porcine Muscles. Journal of Agricultural and Food Chemistry, 52, 3159-3164.

Vosegaard, T., Skibsted, J., Bildsøe, H. & Jakobsen, H. J. (1995). Combined Effect of second-Order Quadrupole Coupling and Chemical Shielding Anisotropy on the Central Transition in MAS NMR of Quadrupolar Nuclei. ⁸⁷Rb MAS NMR of RbClO₄. Journal of Physical Chemistry, 99(27), 10731-10735. https://doi.org/10.1021/j100027a009

Bak, M., Rasmussen, L. K., Petersen, T. E. & Nielsen, N. C. (2001). Colloidal calcium phosphates in casein micelles studied by slow-speed-spinning ³¹P magic angle spinning solid-state nuclear magnetic resonance. J. Dairy Sci., 84, 1310-1319.

Slotsbo, S., Hansen, L. M., Jordaens, K., Backeljau, T., Malmendal, A., Nielsen, N. C. & Holmstrup, M. (2012). Cold tolerance and freeze-induced glucose accumulation in three terrestrial slugs. Comparative Biochemistry and Physiology - Part A: Molecular & Integrative Physiology, 161(4), 443-449. https://doi.org/10.1016/j.cbpa.2012.01.002

Zhang, S., Andreasen, M., Nielsen, J. T., Liu, L., Nielsen, E. H., Song, J., Ji, G., Sun, F., Skrydstrup, T., Besenbacher, F., Nielsen, N. C., Otzen, D. E. & Dong, M. (2013). Coexistence of ribbon and helical fibrils originating from hIAPP20-29 revealed by quantitative nanomechanical atomic force microscopy. Proceedings of the National Academy of Sciences (PNAS), 110(8), 2798-2803. https://doi.org/10.1073/pnas.1209955110

Zajac, M., Lechevallier, A., Durdzinski, P., Bullerjahn, F., Skibsted, J. & Ben Haha, M. (2020). CO2 mineralisation of Portland cement: Towards understanding the mechanisms of enforced carbonation. Journal of CO2 Utilization, 38, 398-415. https://doi.org/10.1016/j.jcou.2020.02.015

Untidt, T. S. & Nielsen, N. C. (2002). Closed solution to the Baker-Campbell-Hausdorff problem: exact effective Hamiltonian theory for analysis of nuclear-magnetic resonance experiments. Physical Review E, 65(2).

Würtz, P., Permi, P., Nielsen, N. C. & Sørensen, O. W. (2008). Clean HMBC: Suppression of strong-coupling induced artifacts in HMBC spectra. Journal of Magnetic Resonance, 194(1), 89-98. https://doi.org/10.1016/j.jmr.2008.06.002

Gomez, C. R. S. Q., Fernández-Jiménez, A., Skibsted, J. & Palomo, A. (2013). Clay reactivity: Production of alkali activated cements. Applied Clay Science, 73, 11-16. https://doi.org/10.1016/j.clay.2012.10.012

Jensen, M., Bjerring, M., Nielsen, N. C. & Nerdal, W. (2010). Cisplatin interaction with phosphatidylserine bilayer studied by solid-state NMR spectroscopy. Journal of Biological Inorganic Chemistry, 15(2), 213-223. https://doi.org/10.1007/s00775-009-0586-5

Vu Quang, H., Vinding, M. S., Xia, D., Nielsen, T., Ullisch, M. G., Dong, M., Nielsen, N. C. & Kjems, J. (2016). Chitosan-coated Poly(lactic-co-glycolic acid) Perfluorooctyl Bromide Nanoparticles for Cell Labeling in 19F Magnetic Resonance Imaging. Carbohydrate Polymers, 136, 936-944. https://doi.org/10.1016/j.carbpol.2015.09.076

Nielsen, J. T. & Mulder, F. A. A. (2021). CheSPI: chemical shift secondary structure population inference. Journal of Biomolecular NMR, 75(6-7), 273-291. https://doi.org/10.1007/s10858-021-00374-w

Nielsen, J. T., Eghbalnia, H. R. & Nielsen, N. C. (2012). Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field. Progress in Nuclear Magnetic Resonance Spectroscopy, 60, 1-28. https://doi.org/10.1016/j.pnmrs.2011.05.002

Singh, G., Phalgune, U. D., Madhu, P. K., Nielsen, N. C. & Ganapathy, S. (2022). Chemical shielding and electric field gradient tensors of disodium 5′-adenosine triphosphate trihydrate determined by solid-state NMR spectroscopy and ab initio calculations. Journal of Magnetic Resonance, 10-11, Article 100051. https://doi.org/10.1016/j.jmro.2022.100051

Andersen, M. D., Jakobsen, H. J. & Skibsted, J. (2004). Characterization of white Portland cement hydration and the C-S-H structure in the presence of sodium aluminate by ²⁷Al and ²⁹Si MAS NMR spectroscopy. Cement Concrete Res., 34, 857-868.

Vosegaard, T., Byriel, I. P. & Jakobsen, H. J. (1997). Characterization of the Two Rubidium Sites in Rb₂CrO₄ by ⁸⁷Rb Single-Crystal NMR. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 101(44), 8955-8958. https://doi.org/10.1021/jp9720247

Tran, T. T., López, S. A. B., Herfort, D. & Skibsted, J. (2011). Characterization of the Network Structure of Alkali-activated Aluminosilicate Binders by Single- and Double-Resonance ²⁹Si{²⁷Al} MAS NMR Experiments. In 10th International Congress for Applied Mineralogy (ICAM)

Andersen, M. D., Jakobsen, H. J. & Skibsted, J. (2002). Characterization of the alpha->beta phase transition in Friedels salt (Ca2Al(OH)6Cl.2H2O) by variable-temperature 27Al MAS NMR spectroscopy. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 106, 6676-6682.

Skibsted, J. (2022). Characterization of supplementary cementitious materials and their quantification in cement blends by solid-state NMR. In Industrial Waste: Characterization, Modification and Applications of Residues (pp. 3-32). De Gruyter. https://doi.org/10.1515/9783110674941-001

Rasmussen, L. K., Sørensen, E., Petersen, T. E., Nielsen, N. C. & Thomsen, J. K. (1997). Characterization of Phosphate Sites in Native Ovine, Caprine, and Bovine Casein Micelles and Their Caseinomacropeptides: A Solid-State Phosphorus-31 Nuclear Magnetic Resonance and Sequence and Mass Spectrometric Study. Journal of Dairy Science, 80, 607-614.

Nie, S. & Skibsted, J. (2022). Characterization of Monochromate and Hemichromate AFm Phases and Chromate-Containing Ettringite by¹H,²⁷Al, and⁵³Cr MAS NMR Spectroscopy. Minerals, 12(3), Article 371. https://doi.org/10.3390/min12030371

Vosegaard, T., Skibsted, J. & Jakobsen, H. J. (1999). Characterization of Mo(CO)₆ by ⁹⁵Mo Single-Crystal NMR Spectroscopy. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 103(45), 9144-9149. https://doi.org/10.1021/jp9922615

Skibsted, J., Andersen, M. D., Hansen, M. R. & Jakobsen, H. J. (2003). Characterization of Guest-Ions in Cement Minerals and the C-S-H Phase by solid-State NMR Spectroscopy. Poster session presented at Rocky Mountain Conference on Analytical Chemistry, Denver, Colorado, United States.

Tran, T. T., Poulsen, S. L., Jansang, B., Herfort, D., Jakobsen, H. J. & Skibsted, J. (2010). Characterization of guest-ion incorporation and site preferences in alite and belite in Portland cements by MAS NMR experiments and Density Functional Theory calculations. Extended Abstracts of the 30th Cement and Concrete Science Conference, Birmingham, September 13 – 15, 2010, England, 93-96.

Tran, T. T., Poulsen, S. L., Jansang, B., Herfort, D., Jakobsen, H. J. & Skibsted, J. (2010). Characterization of Guest-Ion Incorporation and Site Preferences in Alite and Belite in Portland Cement by MAS NMR Experiments and Density Functional Theory Calculations (In russian). Journal Cement, (November-December), 57-59.

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Lise Refstrup Linnebjerg Pedersen