Publikationer

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Publikationer fra Institut for Kemi

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Wolf, H., Jørgensen, M. R. V., Chen, Y. S., Herbst-Irmer, R. & Stalke, D. (2015). Charge density investigations on [2,2]-paracyclophane - In data we trust. Acta Crystallographica Section B: Structural Science, 71(1), 10-19. https://doi.org/10.1107/S2052520614026080

Thomsen, M. K., Dange, D., Jones, C. & Overgaard, J. (2015). Chemical Bonding and Electronic Localization in a Ga^I Amide. Chemistry - A European Journal, 21(41), 14460-14470. https://doi.org/10.1002/chem.201500760

Miloskovska, E., Friedrichs, C., Hristova-Bogaerds, D., Persenair, O., van Duin, M., Hansen, M. R. & de With, G. (2015). Chemical Mapping of Silica Prepared via Sol-Gel Reaction in Rubber Nanocomposites. Macromolecules, 48(4), 1093-1103. https://doi.org/10.1021/ma5020929

Kristensen, T. B., Du, L., Nguyen, Q. T., Nøjgaard, J. K., Koch, C. B., Nielsen, O. F., Hallar, A. G., Lowenthal, D. H., Nekat, B., Pinxteren, D. V., Herrmann, H., Glasius, M., Kjaergaard, H. G. & Bilde, M. (2015). Chemical properties of HULIS from three different environments. Journal of Atmospheric Chemistry, 72(1), 65-80. https://doi.org/10.1007/s10874-015-9302-8, https://doi.org/10.1007/s10874-015-9302-8

Christensen, H. M., Oscarson, S. & Jensen, H. H. (2015). Common side reactions of the glycosyl donor in chemical glycosylation. Carbohydrate Research, 408, 51-95. https://doi.org/10.1016/j.carres.2015.02.007

Eriksen, J. J., Matthews, D., Jørgensen, P. & Gauss, J. (2015). Communication: The performance of non-iterative coupled cluster quadruples models. The Journal of Chemical Physics, 143, Artikel 041101.

Nielsen, C. B. O., Sorensen, H. O. & Kongsted, J. (2015). Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers. The Journal of Physical Chemistry A, 119(10), 1906-1916. https://doi.org/10.1021/jp5122849

Shi, Z., Shi, C., Zhao, R. & Wan, S. (2015). Comparison of alkali-silica reactions in alkali-activated slag and Portland cement mortars. Materials and Structures, 48(3), 743-751. https://doi.org/10.1617/s11527-015-0535-4

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. I K. Scrivener & A. Favier (red.), Calcined Clays for Sustainable Concrete: Proceedings of the 1st International Conference on Calcined Clays for Sustainable Concrete (s. 151-157). Springer. https://doi.org/10.1007/978-94-017-9939-3_19

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

Szórád, J. J., Faragó, E. P., Rágyanszki, A., Cimino, F. A., Fiser, B., Owen, M. C., Jójárt, B., Morgado, C. A., Szori, M., Jensen, S. K., Csizmadia, I. G. & Viskolcz, B. (2015). Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin. Chemical Physics Letters, 626, 29-38. https://doi.org/10.1016/j.cplett.2015.03.008

Zhuang, X., Gehrig, D., Forler, N., Liang, H., Wagner, M., Hansen, M. R., Laquai, F., Zhang, F. & Feng, X. (2015). Conjugated Microporous Polymers with Dimensionality-Controlled Heterostructures for Green Energy Devices. Advanced Materials, 27(25), 3789-3796. https://doi.org/10.1002/adma.201501786

Mørup, A., Becker, J., Christensen, P. R., Houlberg, K., Lappa, E., Klemmer, M., Madsen, R. B., Glasius, M. & Iversen, B. B. (2015). Construction and Commissioning of a Continuous Reactor for Hydrothermal Liquefaction. Industrial & Engineering Chemistry Research, 54(22), 5935–5947. https://doi.org/10.1021/acs.iecr.5b00683

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

Plazzotta, B., Dai, J., Behrens, M. A., Furó, I. & Pedersen, J. S. (2015). Core Freezing and Size Segregation in Surfactant Core-Shell Micelles. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 119(33), 10798-806. https://doi.org/10.1021/acs.jpcb.5b06041

Slater, C. S., Blake, S., Brouard, M., Lauer, A., Vallance, C., Bohun, C. S., Christensen, L., Nielsen, J. H., Johansson, M. P. & Stapelfeldt, H. (2015). Coulomb-explosion imaging using a pixel-imaging mass-spectrometry camera. Physical Review A, 91(5), Artikel 053424. https://doi.org/10.1103/PhysRevA.91.053424

Humphries, T. D., Ley, M. B., Frommen, C., Munroe, K. T., Jensen, T. R. & Hauback, B. C. (2015). Crystal structure and in situ decomposition of Eu(BH₄)₂ and Sm(BH₄)₂. Journal of Materials Chemistry A, 3(2), 691-698. https://doi.org/10.1039/c4ta04080e

Wahlberg, N., Runcevski, T., Dinnebier, R. E., Fischer, A., Eggert, G. & Iversen, B. B. (2015). Crystal Structure of Thecotrichite, an Efflorescent Salt on Calcareous Objects Stored in Wooden Cabinets. Crystal Growth & Design, 15(6), 2795-2800. https://doi.org/10.1021/acs.cgd.5b00197

Jensen, K. M. Ø., Blichfeld, A. B., Bauers, S. R., Wood, S. R., Dooryhée, E., Johnson, D. C., Iversen, B. B. & Billinge, S. J. L. (2015). Demonstration of thin film pair distribution function analysis (tfPDF) for the study of local structure in amorphous and crystalline thin films. IUCrJ, 2(5), 481-489. https://doi.org/10.1107/S2052252515012221

Pilkington, G. A., Pedersen, J. S. & Briscoe, W. H. (2015). Dendrimer nanofluids in the concentrated regime: From polymer melts to soft spheres. Langmuir, 31(11), 3333-3342. https://doi.org/10.1021/la504870f

De Belie, N., Schrivener, K., Lothenbach, B., Gruyaert, E., Skibsted, J., Snellings, R., Villagran, Y. & Vollpracht, A. (2015). Determination of the degree of reaction of fly ash in blended cement pastes. I Proceedings of the 14th International Congress on the Chemistry of Cement (s. 298)

Hellstern, H. C., Becker, J., Hald, P., Bremholm, M., Mamakhel, M. A. H. & Iversen, B. B. (2015). Development of a Dual-Stage Continuous Flow Reactor for Hydrothermal Synthesis of Hybrid Nanoparticles. Industrial & Engineering Chemistry Research, 54(34), 8500-8508. https://doi.org/10.1021/acs.iecr.5b02899

Birkbak, M. E., Leemreize, H., Frølich, S., Stock, S. R. & Birkedal, H. (2015). Diffraction scattering computed tomography: a window into the structures of complex nanomaterials. Nanoscale, 7(44), 18402-18410. https://doi.org/10.1039/c5nr04385a

Britz, D. & Strutwolf, J. (2015). Digital simulation of chronoamperometry at a disk electrode under a flat polymer film containing an enzyme. Electrochimica Acta, 152, 302-307. https://doi.org/10.1016/j.electacta.2014.11.117

Bregnhøj, M., Blazquez-Castro, A., Westberg, M., Breitenbach, T. & Ogilby, P. R. (2015). Direct 765 nm Optical Excitation of Molecular Oxygen in Solution and in Single Mammalian Cells. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 119(17), 5422-5429. https://doi.org/10.1021/acs.jpcb.5b01727

Mose, R., Jensen, M. E., Preegel, G. & Jørgensen, K. A. (2015). Direct Access to Multifunctionalized Norcamphor Scaffolds by Asymmetric Organocatalytic Diels-Alder Reactions. Angewandte Chemie International Edition, 54(46), 13630-13634. https://doi.org/10.1002/anie.201507348

Wolf, H., Lock, N., Parker, S. F. & Stalke, D. (2015). Direct Spectroscopic Evidence of the Mechanism behind the Phase Transition of [2,2]-Paracyclophane. Chemistry - A European Journal, 21(12), 4556-4560. https://doi.org/10.1002/chem.201405948

Ettenhuber, P. & Jørgensen, P. (2015). Discarding Information from Previous Iterations in an Optimal Way To Solve the Coupled Cluster Amplitude Equations. Journal of Chemical Theory and Computation, 11(4), 1518-1524. https://doi.org/10.1021/ct501114q

Kunther, W., Garzon, S. F. & Skibsted, J. (2015). Does the chemical composition of the C-S-H phase influence the strength of cementitious materials? I 19th IBAUSIL – Internationale Baustofftagung (s. 623-632). Bauhaus-Universität Weimar.

Qian, K., Baldoví, J. J., Jiang, S. D., Gaita-Ariño, A., Zhang, Y. Q., Overgaard, J., Wang, B. W., Coronado, E. & Gao, S. (2015). Does the thermal evolution of molecular structures critically affect the magnetic anisotropy? Chemical Science, 6(8), 4587-4593. https://doi.org/10.1039/c5sc01245g

Shi, Z., Geiker, M. R., de Weerdt, K., Lothenbach, B., Kaufmann, J., Kunther, W., Ferreiro, S., Herfort, D. & Skibsted, J. (2015). Durability of Portland cement blends including calcined clays and limestone: Interactions with sulfate, chloride and carbonate ions. I K. Scrivener & A. Favier (red.), Calcined clays for sustainable concrete: Proceedings of the 1st International Conference on Calcined Clays for Sustainable Concrete (s. 133-141). Springer. https://doi.org/10.1007/978-94-017-9939-3_17

Søndergaard, S., Aznauryan, M., Haustrup, E. K., Schiøtt, B., Birkedal, V. & Corry, B. (2015). Dynamics of Fluorescent Dyes Attached to G-Quadruplex DNA and their Effect on FRET Experiments. ChemPhysChem, 16(12), 2562-2570. https://doi.org/10.1002/cphc.201500271

Koldsø, H., Andersen, O. J., Nikolajsen, C. L., Scavenius, C., Sørensen, C. S., Underhaug, J., Runager, K., Nielsen, N. C., Enghild, J. J. & Schiøtt, B. (2015). Early Events in the Amyloid Formation of the A546T Mutant of Transforming Growth Factor Beta Induced Protein (TGFBIp) in Corneal Dystrophies Compared to the Non-Fibrillating R555W and R555Q Mutants. Biochemistry, 54(36), 55546-5556. https://doi.org/10.1021/acs.biochem.5b00473

Yoshimura, Y., Kulminskaya, N. V. & Mulder, F. A. A. (2015). Easy and unambiguous sequential assignments of intrinsically disordered proteins by correlating the backbone (15)N or (13)C' chemical shifts of multiple contiguous residues in highly resolved 3D spectra. Journal of Biomolecular N M R, 61(2), 109-121. https://doi.org/10.1007/s10858-014-9890-7

Roedern, E., R. S. Hansen, B., Ley, M. B. & Jensen, T. R. (2015). Effect of Eutectic Melting, Reactive Hydride Composites, and Nanoconfinement on Decomposition and Reversibility of LiBH₄–KBH₄. The Journal of Physical Chemistry Part C, 119(46), 25818-25825. https://doi.org/10.1021/acs.jpcc.5b09228

Bregnhøj, M. & Ogilby, P. R. (2015). Effect of Solvent on the O₂(a¹Δ_g) -> O₂(b¹Σ_g⁺) Absorption Coefficient. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 119(35), 9236-9243. https://doi.org/10.1021/acs.jpca.5b05131

Andersen, T. L., Friis, S. D., Audrain, H., Nordeman, P., Antoni, G. & Skrydstrup, T. (2015). Efficient ¹¹C-carbonylation of isolated aryl palladium complexes for PET: Application to challenging radiopharmaceutical synthesis. Journal of the American Chemical Society, 137(4), 1548-1555. https://doi.org/10.1021/ja511441u

Jarczewska, M., Kekedy-Nagy, L., Nielsen, J. S., Campos, R., Kjems, J., Malinowska, E. & Ferapontova, E. E. (2015). Electroanalysis of pM-levels of urokinase plasminogen activator in serum by phosphorothioated RNA aptamer. Analyst, 140(11), 3794-3802. https://doi.org/10.1039/c4an02354d

Shipovskov, S., Bonamore, A., Boffi, A. & Ferapontova, E. E. (2015). Electrocatalytic interconversion of NADH and NAD⁺ by Escherichia coli flavohemoglobin. Chemical Communications, 51(89), 16096-16098. https://doi.org/10.1039/c5cc06317e

Lopes, P. & Ferapontova, E. E. (2015). Electrochemical analysis Aβ42 peptide adsorption and aggregation on spectroscopic graphite. Monatshefte fuer Chemie, 146(5), 781-786. https://doi.org/10.1007/s00706-014-1362-y

de Almeida Campos, R. C., Zhang, S., Majikes, J. M., Ferraz, L. C. C., LaBean, T. H., Dong, M. D. & Ferapontova, E. E. (2015). Electronically addressable nanomechanical switching of i-motif DNA origami assembled on basal plane HOPG. Chemical Communications, 51(74), 14111-14114. https://doi.org/10.1039/c5cc04678e

Søndergaard, M., Dalgaard, K. J., Bøjesen, E. D., Wonsyld, K., Dahl, S. & Iversen, B. B. (2015). In situ monitoring of TiO₂(B)/anatase nanoparticle formation and application in Li-ion and Na-ion batteries. Journal of Materials Chemistry A, 3(36), 18667-18674. https://doi.org/10.1039/c5ta04110d

R. S. Hansen, B., Møller, K. T., Paskevicius, M., Dippel, A.-C., Walter, P., Webb, C. J., Pistidda, C., Bergemann, N., Dornheim, M., Klassen, T., Jørgensen, J.-E. & Jensen, T. R. (2015). In situ X-ray diffraction environments for high-pressure reactions. Journal of Applied Crystallography, 48, 1234-1241. https://doi.org/10.1107/S1600576715011735

Frølich, S. & Birkedal, H. (2015). MultiRef: software platform for Rietveld refinement of multiple powder diffractograms from in situ, scanning or diffraction tomography experiments. Journal of Applied Crystallography, 48, 2019-2025. https://doi.org/10.1107/S1600576715020099

Saleh, G., Gatti, C. & Lo Presti, L. (2015). Energetics of non-covalent interactions from electron and energy density distributions. Computational and Theoretical Chemistry, 1053, 53-59. https://doi.org/10.1016/j.comptc.2014.10.011

Sanna, S., Esposito, V., Andreasen, J. W., Hjelm, J., Zhang, W., Kasama, T., Simonsen, S. B., Christensen, M., Linderoth, S. & Pryds, N. (2015). Enhancement of the chemical stability in confined delta-Bi2O3. Nature Materials, 14(5), 500-504. https://doi.org/10.1038/nmat4266, https://doi.org/10.1038/NMAT4266

Tsakos, M., Schaffert, E. S., Clement, L. L., Villadsen, N. L. & Poulsen, T. (2015). Ester Coupling Reactions – an Enduring Challenge in the Chemical Synthesis of Bioactive Natural Products. Natural Product Reports, 32(4), 605-632. https://doi.org/10.1039/c4np00106k

Gruca, M., Yu, W., Amoateng, P., Agertoug Nielsen, M., Poulsen, T. & Balslev, H. (2015). Ethnomedicinal survey and in vitro anti-plasmodial activity of the palm Borassus aethiopum Mart. Journal of Ethnopharmacology, 175(356-369), 356-369. https://doi.org/10.1016/j.jep.2015.09.010

Nørby, P., Eikeland, E., Overgaard, J., Johnsen, S. & Iversen, B. B. (2015). Expanding the structural versatility of thiostannate(IV) complexes. CrystEngComm, 17(11), 2413-2420. https://doi.org/10.1039/c4ce02224f

Hršak, D., Holmegaard, L., Poulsen, A. S., List, N. H., Kongsted, J., Denofrio, M. P., Erra-Balsells, R., Cabrerizo, F. M., Christiansen, O. & Ogilby, P. R. (2015). Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines. Physical Chemistry Chemical Physics, 17, 12090-12099. https://doi.org/10.1039/C5CP00773A

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