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Interdisciplinary Nanoscience Center

Danish Center for Ultrahigh Field NMR Spectroscopy

Publications

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Bak, M. & Nielsen, N. C. (1997). REPULSION, A Novel Approach to Efficient Powder Averaging in Solid-State NMR. Journal of Magnetic Resonance, 125(1), 132-139.

Bundgaard, E., Hagemann, O., Bjerring, M., Nielsen, N. C., Andreasen, J. W., Andreasen, B. & Krebs, F. C. (2012). Removal of Solubilizing Side Chains at Low Temperature: A New Route to Native Poly(thiophene). Macromolecules, 45(8), 3644-3646. https://doi.org/10.1021/ma300075x

Supur, M., Yurtsever, A. & Akbey, Ü. (2015). Remarkable enhancement of ambient-air electrical conductivity of the perylenediimide π-stacks isolated in the flexible films of a hydrogen-bonded polymer. RSC Advances, 5(79), 64240-64246. https://doi.org/10.1039/c5ra12169h

Bak, M. & Nielsen, N. C. (1997). Relative orientation of chemical shielding and dipolar coupling tensors: Mixed single- and double-quantum homonuclear rotary resonancenuclear magnetic resonance of rotating solids. Journal of Chemical Physics, 106(18), 7587-7599.

Equbal, A., Leskes, M., Nielsen, N. C., Madhu, P. K. & Vega, S. S. S. S. (2016). Relative merits of rCWA and XiX heteronuclear spin decoupling in solid-state magic-angle-spinning NMR spectroscopy: A bimodal Floquet analysis. Journal of Magnetic Resonance, 263, 55-64. https://doi.org/10.1016/j.jmr.2015.12.019

Vinther, J. M., Nielsen, A. B., Bjerring, M., van Eck, E., Kentgens, A., Khaneja, N. & Nielsen, N. C. (2012). Refocused continuous-wave decoupling: A new approach to heteronuclear dipolar decoupling in solid-state NMR spectroscopy. Journal of Chemical Physics, 137(21), 214202. https://doi.org/10.1063/1.4768953

Hansen, M. R., Madsen, G. K. H., Jakobsen, H. J. & Skibsted, J. (2006). Refinement of Inorganic Structures by Coupling of Density Functional Theory Calculations with Quadrupolar Coupling Interaction Parameters from Solid-State NMR. Poster session presented at 1st EUROMAR Conference, York, United Kingdom.

Hansen, M. R., Madsen, G. K. H., Jakobsen, H. J. & Skibsted, J. (2005). Refinement of Borate Structures from ¹¹B MAS NMR Spectroscopy and Density Functional Theory Calculations of ¹¹B Electric Field Gradients. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(9), 1989-1997.

Scoma, A., Heyer, R., Rifai, R., Dandyk, C., Marshall, I., Kerckhof, F. M., Marietou, A., Boshker, H. T. S., Meysman, F. J. R., Malmos, K. G., Vosegaard, T., Vermeir, P., Banat, I. M., Benndorf, D. & Boon, N. (2019). Reduced TCA cycle rates at high hydrostatic pressure hinder hydrocarbon degradation and obligate oil degraders in natural, deep-sea microbial communities. ISME Journal, 13(4), 1004-1018. https://doi.org/10.1038/s41396-018-0324-5

Brenner, D., Vinding, M. S., Tse, D. H. Y., Vellmer, S., Vosegaard, T., Suter, D., Stöcker, T. & Maximov, I. (2016). Reduced field of view diffusion imaging at 7T using the “blOCh” pulse design package. Poster session presented at EUROMAR 2016, Aarhus, Denmark.

Straasø, L. A. & Nielsen, N. C. (2010). Recoupling of native homonuclear dipolar couplings in magic-angle-spinning solid-state NMR by the double-oscillating field technique. Journal of Chemical Physics, 133, 064501.

Maximov, I. I., Vinding, M. S., Tse, D. H. Y., Nielsen, N. C. & Shah, N. J. (2015). Real-time 2D spatially selective MRI experiments: Comparative analysis of optimal control design methods. Journal of Magnetic Resonance, 254(110-120), 110-120. https://doi.org/10.1016/j.jmr.2015.03.003

Skibsted, J. & Snellings, R. (2019). Reactivity of supplementary cementitious materials (SCMs) in cement blends. Cement and Concrete Research, 124, Article 105799. https://doi.org/10.1016/j.cemconres.2019.105799

Gomez, C. R. S. Q. & Skibsted, J. (2015). Reactivity of heated kaolinite from a combination of solid-state NMR and chemical methods. In K. Scrivener & A. Favier (Eds.), Calcined Clays for Sustainable Concrete: Proceedings of the 1st International Conference on Calcined Clays for Sustainable Concrete (pp. 125-132). Springer. https://doi.org/10.1007/978-94-017-9939-3_16

Gomez, C. R. S. Q. & Skibsted, J. (2015). Reactivity of heated kaolinite from a combination of chemical methods and solid-state NMR spectroscopy. In ICCC 2015 Beijing : the 14th international congress on the chemistry of cement, 13-16 October, 2015 (pp. 310)

Maia Neto, F., Snellings, R. & Skibsted, J. (2024). Reactivity of aqueous carbonated cement pastes: Effect of chemical composition and carbonation conditions. Journal of CO2 Utilization, 89, Article 102970. https://doi.org/10.1016/j.jcou.2024.102970

Bjerring, M. M., Jensen, B. P., Oschkinat, H. H., Akbey, U. & Nielsen, N. C. (2012). Rapid solid-state NMR of deuterated proteins by interleaved cross-polarization from ¹ H and ² H nuclei. Journal of Magnetic Resonance, 214, 324-328. https://doi.org/10.1016/j.jmr.2011.10.020

Leskes, M., Akbey, Ü., Oschkinat, H., Van Rossum, B. J. & Vega, S. (2011). Radio frequency assisted homonuclear recoupling - A Floquet description of homonuclear recoupling via surrounding heteronuclei in fully protonated to fully deuterated systems. Journal of Magnetic Resonance, 209(2), 207-219. https://doi.org/10.1016/j.jmr.2011.01.015

Nielsen, J. T. & Mulder, F. A. A. (2020). Quantitative Protein Disorder Assessment Using NMR Chemical Shifts. In B. B. Kragelund & K. Skriver (Eds.), Intrinsically Disordered Proteins (pp. 303-317). Humana Press. https://doi.org/10.1007/978-1-0716-0524-0_15

Jakobsen, H. J., Bildsoe, H., Brorson, M., Gan, Z. & Hung, I. (2014). Quantitative Dynamics and Structure for Crystalline Cs₂WO₄ and KMnO₄ Determined from High-Field ¹⁷O Variable-Temperature MAS NMR Experiments. The Journal of Physical Chemistry Part C, 118(35), 20639-20646. https://doi.org/10.1021/jp505522a

Nielsen, K. M. E., Dittmer, J., Malmendal, A. & Nielsen, N. C. (2008). Quantitative Analysis of Constituents in Heavy Fuel Oil by 1H Nuclear Magnetic Resonance (NMR) Spectroscopy and Multivariate Data Analysis. Energy & Fuels, 22(6), 4070–4076. https://doi.org/10.1021/ef800539g

Cheng, S., Yang, G., Zhao, Y., Peng, M., Skibsted, J. & Yue, Y. (2015). Quantification of the boron speciation in alkali borosilicate glasses by electron energy loss spectroscopy. Scientific Reports, 5, Article 17526. https://doi.org/10.1038/srep17526

Malmos, K., Gouilleux, B. A., Sønderskov, P., Andersen, T., Frambøl, J. V. & Vosegaard, T. (2018). Quantification of Ammonium Phosphatide Emulsifiers in Chocolate Using ³¹P NMR Spectroscopy. Journal of Agricultural and Food Chemistry, 66(39), 10309–10316. https://doi.org/10.1021/acs.jafc.8b04379

Nielsen, J. T. & Mulder, F. A. A. (2019). Quality and bias of protein disorder predictors. Scientific Reports, 9, Article 5137. https://doi.org/10.1038/s41598-019-41644-w

Vosegaard, T., Skibsted, J., Bildsøe, H. K. & Jakobsen, H. J. (1996). Quadrupole Coupling and Anisotropic Shielding from Single-Crystal NMR of the Central Transition for Quadrupolar Nuclei. ⁸⁷Rb NMR of RbClO₄ and Rb₂SO₄. Journal of Magnetic Resonance, 122(2), 111-119. https://doi.org/10.1006/jmra.1996.0186

Laustsen, C., Ringgaard, S., Pedersen, M. & Nielsen, N. C. (2010). Quadrupolar-coupling-specific binomial pulse sequences for in vivo(23)Na NMR and MRI. Journal of Magnetic Resonance, 206, 139-146. https://doi.org/10.1016/j.jmr.2010.06.017

Akbey, Ü., Nieuwkoop, A. J., Wegner, S., Voreck, A., Kunert, B., Bandara, P., Engelke, F., Nielsen, N. C. & Oschkinat, H. (2014). Quadruple-resonance magic-angle spinning NMR spectroscopy of deuterated solid proteins. Angewandte Chemie, 53(9), 2438-42. https://doi.org/10.1002/anie.201308927

Larsen, F. H., Jakobsen, H. J., Ellis, P. D. & Nielsen, N. C. (1998). QCPMG-MAS NMR of Half-Integer Quadrupolar Nuclei. Journal of Magnetic Resonance, 131, 144-147.

Runager, K., Garcia-Castellanos, R., Valnickova, Z., Kristensen, T., Nielsen, N. C., Klintworth, G. K., Gomis-Ruth, F. X. & Enghild, J. J. (2009). Purification, crystallization and preliminary X-raydiffraction of wild-type and mutant recombinanthuman transforming growth factor b-inducedprotein (TGFBIp). Acta Crystallographica. Section F: Structural Biology and Crystallization Communications Online, 65, 299-303.

Vosegaard, T., Florian, P., Grandinetti, P. J. & Massiot, D. (2000). Pure absorption-mode spectra using a modulated RF mixing period in MQMAS experiments. Journal of Magnetic Resonance, 143, 217-222.

Meissner, A., Moskau, D., Nielsen, N. C. & Sørensen, O. W. (1997). Proton-Detected¹³C-¹³C Double-Quantum Coherence. Journal of Magnetic Resonance, 124(1), 245-249.

Sezgin, A., Akbey, Ü., Graf, R., Bozkurt, A. & Baykal, A. (2009). Proton conductivity survey of the acid doped copolymers based on 4-vinylbenzylboronic acid and 4(5)-vinylimidazole. Journal of Polymer Science. Part B, Polymer Physics, 47(13), 1267-1274. https://doi.org/10.1002/polb.21731

Çelik, S. Ü., Akbey, Ü. ., Bozkurt, A., Graf, R. & Spiess, H. W. (2008). Proton-conducting properties of acid-doped poly(glycidyl methacrylate)-1,2,4-triazole systems. Macromolecular Chemistry and Physics, 209(6), 593-603. https://doi.org/10.1002/macp.200700457

Wood, K., Gallat, F.-X., Otten, R., van Heel, A. J., Lethier, M., van Eijck, L., Moulin, M., Haertlein, M., Weik, M. & Mulder, F. A. A. (2013). Protein Surface and Core Dynamics Show Concerted Hydration-Dependent Activation. Angewandte Chemie International Edition, 52(2), 665-668. https://doi.org/10.1002/anie.201205898

Nied, D., Enemark-Rasmussen, K., L'Hopital, E., Skibsted, J. & Lothenbach, B. (2016). Properties of magnesium silicate hydrates (M-S-H). Cement and Concrete Research, 79, 323-332. https://doi.org/10.1016/j.cemconres.2015.10.003

Sommer, S., Bøjesen, E. D., Lock, N., Kasai, H., Skibsted, J., Nishibori, E. & Iversen, B. B. (2020). Probing the validity of the spinel inversion model: a combined SPXRD, PDF, EXAFS and NMR study of ZnAl₂O₄. Dalton Transactions, 49(38), 13449-13461. https://doi.org/10.1039/d0dt02795b

Ali, A. A. A. I., Hoffmann, F., Schäfer, L. V. & Mulder, F. A. . A. (2022). Probing Methyl Group Dynamics in Proteins by NMR Cross-Correlated Dipolar Relaxation and Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 18(12), 7722-7732. https://doi.org/10.1021/acs.jctc.2c00568

Hove, A. R., Bildsøe, H. K., Skibsted, J. B., Brorson, M. & Jakobsen, H. J. (2006). Probing Crystal Structures and Transformation Reactions of Ammonium Molybdates by ¹⁴N MAS NMR Spectroscopy. Inorg. Chem., 45, 10873-10881.

Kosicka, I., Kristensen, T., Bjerring, M., Thomsen, K., Scavenius, C., Enghild, J. J. & Nielsen, N. C. (2014). Preparation of Uniformly 13C,15N-Labeled Recombinant Human Amylin for Solid-State NMR Investigation. Protein Expression and Purification, 99, 119-130. https://doi.org/10.1016/j.pep.2014.04.002

Hoffmann, F., Mulder, F. A. A. & Schäfer, L. V. (2020). Predicting NMR relaxation of proteins from molecular dynamics simulations with accurate methyl rotation barriers. Journal of Chemical Physics, 152(8), Article 084102. https://doi.org/10.1063/1.5135379

Nagaraj, M., Ahmed, M., Lyngsø, J., Vad, B. S., Bøggild, A., Fillipsen, A., Pedersen, J. S., Otzen, D. E. & Akbey, Ü. (2020). Predicted Loop Regions Promote Aggregation: A Study of Amyloidogenic Domains in the Functional Amyloid FapC. Journal of Molecular Biology, 432(7), 2232-2252. https://doi.org/10.1016/j.jmb.2020.01.044

Mulder, F. A. A., Tenori, L., Licari, C. & Luchinat, C. (2023). Practical considerations for rapid and quantitative NMR-based metabolomics. Journal of Magnetic Resonance, 352, Article 107462. https://doi.org/10.1016/j.jmr.2023.107462

Garg, N., Enemark-Rasmussen, K., Dai, Z. & Skibsted, J. (2015). Pozzolanic reactivity of thermally activated kaolinite and montmorillonite in Portland cement blends and their impact on the formed C-S-H phase. In ICCC 2015 Beijing : the 14th international congress on the chemistry of cement, 13-16 October, 2015: Abstract Book vol. 1 (pp. 272)

Hollanders, S., Adriaens, R., Skibsted, J., Cizer, Ö. & Elsen, J. (2016). Pozzolanic reactivity of pure calcined clays. Applied Clay Science, 132-133, 552-560. https://doi.org/10.1016/j.clay.2016.08.003

Garg, N. & Skibsted, J. (2016). Pozzolanic reactivity of a calcined interstratified illite/smectite (70/30) clay. Cement and Concrete Research, 79, 101-111. https://doi.org/10.1016/j.cemconres.2015.08.006

Kurnik, M., Sahin, C., Andersen, C. B., Lorenzen, N., Giehm, L., Mohammad-Beigi, H., Jessen, C. M., Pedersen, J. S., Christiansen, G., Petersen, S. V., Staal, R., Krishnamurthy, G., Pitts, K., Reinhart, P. H., Mulder, F. A. A., Mente, S., Hirst, W. D. & Otzen, D. E. (2018). Potent α-Synuclein Aggregation Inhibitors, Identified by High-Throughput Screening, Mainly Target the Monomeric State. Cell Chemical Biology, 25(11), 1389-1402. https://doi.org/10.1016/j.chembiol.2018.08.005

Nielsen, J. T. & Mulder, F. A. A. (2018). POTENCI: prediction of temperature, neighbor and pH-corrected chemical shifts for intrinsically disordered proteins. Journal of Biomolecular NMR, 70(3), 141-165. https://doi.org/10.1007/s10858-018-0166-5

Møller, K. T., Jørgensen, M., Andreasen, J. G., Skibsted, J., Łodziana, Z., Filinchuk, Y. & Jensen, T. R. (2017). Potassium Tetraamidoboranealuminate, K[Al(NH2BH3)4]: Synthesis, Characterization and Thermal Decomposition.. Poster session presented at Hydrogen-Metal Systems Gordon Research Conference 2017, Eastern, Massachusetts, United States.

Grinderslev, J. B., Moller, K. T., Yan, Y., Chen, X.-M., Li, Y., Li, H.-W., Zhou, W., Skibsted, J., Chen, X. & Jensen, T. R. (2019). Potassium octahydridotriborate: diverse polymorphism in a potential hydrogen storage material and potassium ion conductor. Dalton Transactions, 48(24), 8872-8881. https://doi.org/10.1039/c9dt00742c

Bertram, H. C., Jakobsen, H. J., Andersen, H. J., Karlsson, A. H. & Engelsen, S. B. (2003). Post-mortem Changes in Porcine M. Longissimus Studied by Solid-State 13C Cross-Polarization Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy. Journal of Agricultural and Food Chemistry, 51, 2064-2069.

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Lise Refstrup Linnebjerg Pedersen