Publikationer

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Publikationer fra Institut for Kemi

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Bardini, L., Ceccato, M., Hinge, M., Pedersen, S. U., Daasbjerg, K., Marcaccio, M. & Paolucci, F. (2013). Electrochemical Polymerization of Allylamine Copolymers. Langmuir, 29(11), 3791-3796. https://doi.org/10.1021/la304766k

Pentlehner, D. & Slenczka, A. (2013). Electronic spectroscopy of 9,10-dichloroanthracene inside helium droplets. Journal of Chemical Physics, 138(2), Artikel 024313. https://doi.org/10.1063/1.4773894

Keller, A., Kopyra, J., Gothelf, K. V. & Bald, I. (2013). Electron-induced damage of biotin studied in the gas phase and in the condensed phase at a single-molecule level. New Journal of Physics. https://doi.org/10.1088/1367-2630/15/8/083045

Platts, J. A., Thomsen, M. K. & Overgaard, J. (2013). Electron Localisation in Ga-Heterocyclic Compounds. Zeitschrift fuer Anorganische und Allgemeine Chemie, 639(11), 1979-1984. https://doi.org/10.1002/zaac.201200498

Barreto, L., Bianchi, M., Guan, D., Hatch, R., Mi, J., Iversen, B. B. & Hofmann, P. (2013). Electron–phonon coupling in the two-dimensional electron gas on Bi₂Se₃. Physica Status Solidi. Rapid Research Letters, 7(1-2), 136-138. https://doi.org/10.1002/pssr.201206407

Fernandez, E., Larsson, J. T., McLean, K. J., Munro, A. W., Gorton, L., von Wachenfeldt, C. & Ferapontova, E. (2013). Electron transfer reactions, cyanide and O2 binding of truncated hemoglobin from Bacillus subtilis. Electrochimica Acta, 110(1), 86-93. https://doi.org/10.1016/j.electacta.2013.03.025

Lillethorup, M., Torbensen, K., Ceccato, M., Pedersen, S. U. & Daasbjerg, K. (2013). Electron Transport Through a Diazonium-Based Initiator Layer to Covalently Attached Polymer Brushes of Ferrocenylmethyl Methacrylate. Langmuir, 29(44), 13595-13604. https://doi.org/10.1021/la402535u

Jakobsen, S., Kristensen, K. & Jensen, F. (2013). Electrostatic potential of insulin: Exploring the limitations of density functional theory and force field methods. Journal of Chemical Theory and Computation, 9(9), 3978-3985. https://doi.org/10.1021/ct400452f

Raja, R., Poulsen, T. & Sherson, J. (2013). Elite for alles skyld. I Faglig Excellence ved Masseuniversiteter: Bidragene ved Forskningspolitisk Årsmøde (s. 45-49). http://www.royalacademy.dk/

Nørby, P., Jensen, K. M. Ø., Lock, N., Christensen, M. & Iversen, B. B. (2013). In situ synchrotron powder X-ray diffraction study of formation and growth of yttrium and ytterbium aluminum garnet nanoparticles in sub- and supercritical water. R S C Advances, 3(35), 15368-15374. https://doi.org/10.1039/c3ra41854e

Saleh, G., Lo Presti, L., Gatti, C. & Ceresoli, D. (2013). NCImilano: an electron-density-based code for the study of noncovalent interactions. Journal of Applied Crystallography, 46(5), 1513-1517. https://doi.org/10.1107/S0021889813020098

Sørensen, R. S., Okholm, A. H., Schaffert, D. H., Kodal, A. L. B., Gothelf, K. V. & Kjems, J. (2013). Enzymatic Ligation of Large Biomolecules to DNA. ACS Nano, 7(9), 8098-8104. https://doi.org/10.1021/nn403386f

Paskevicius, M., Ley, M. B., Sheppard, D. A., Jensen, T. R. & Buckley, C. E. (2013). Eutectic melting in metal borohydrides. Physical Chemistry Chemical Physics, 15(45), 19774-19789. https://doi.org/10.1039/C3CP53920B

Nechaev, I. A., Hatch, R. C., Bianchi, M., Guan, D., Friedrich, C., Aguilera, I., Mi, J. L., Iversen, B. B., Blügel, S., Hofmann, P. & Chulkov, E. V. (2013). Evidence for a direct band gap in the topological insulator Bi₂Se₃ from theory and experiment. Physical Review B, 87(12), Artikel 121111. https://doi.org/10.1103/PhysRevB.87.121111

Jørgensen, M. R. V., Cenedese, S., Clausen, H. F., Overgaard, J., Chen, Y.-S., Gatti, C. & Iversen, B. B. (2013). Experimental and Theoretical Charge Densities of a Zinc-Containing Coordination Polymer, Zn(HCOO)₂(H₂O)₂. Inorganic Chemistry, 52(1), 297-305. https://doi.org/10.1021/ic301918x

Schmøkel, M. S., Overgaard, J. & Iversen, B. B. (2013). Experimental Electron Density Studies of Inorganic Materials. Zeitschrift fuer Anorganische und Allgemeine Chemie, 639(11), 1922-1932. https://doi.org/10.1002/zaac.201200563

Eriksen, J. J., Sauer, S. P. A., Mikkelsen, K. V., Christiansen, O., Aa. Jensen, H. J. & Kongsted, J. (2013). Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline. Molecular Physics, 111(9-11), 1235-1248. https://doi.org/10.1080/00268976.2013.793841

Boll, R., Anielski, D., Bostedt, C., Bozek, J. D., Christensen, L., Coffee, R., De, S., Decleva, P., Epp, S. W., Erk, B., Foucar, L., Krasniqi, F., Küpper, J., Rouzée, A., Rudek, B., Rudenko, A., Schorb, S., Stapelfeldt, H., Stener, M. ... Rolles, D. (2013). Femtosecond photoelectron diffraction on laser-aligned molecules: Towards time-resolved imaging of molecular structure. Physical Review A, 88(6), 061402, 1-5 . Artikel 061402. https://doi.org/10.1103/PhysRevA.88.061402

Enemark-Rasmussen, K., Tran, T. T. & Skibsted, J. (2013). Fluoride ions as structural probe-ions in ¹⁹F MAS NMR studies of cement materials and thermally activated SCMs. Advances in Cement Research, 26(4), 233-246. https://doi.org/10.1680/adcr.13.00024

Kristensen, K., Enggrob, K. L., King, S. M., Worton, D. R., Platt, S. M., Mortensen, R., Rosenoern, T., Surratt, J. D., Bilde, M., Goldstein, A. H. & Glasius, M. (2013). Formation and occurrence of dimer esters of pinene oxidation products in atmospheric aerosols. Atmospheric Chemistry and Physics, 13(7), 3763-3776. https://doi.org/10.5194/acp-13-3763-2013

Emanuelsson, E. U., Hallquist, M., Kristensen, K., Glasius, M., Bohn, B., Fuchs, H., Kammer, B., Kiendler-Scharr, A., Nehr, S., Rubach, F., Tillmann, R., Wahner, A., Wu, H.-C. & Mentel, T. F. (2013). Formation of anthropogenic secondary organic aerosol (SOA) and its influence on biogenic SOA properties. Atmospheric Chemistry and Physics, 13(5), 2837-2855. https://doi.org/10.5194/acp-13-2837-2013

Abelein, A., Kaspersen, J. D., Nielsen, S. B., Jensen, G. V., Christiansen, G., Pedersen, J. S., Danielsson, J. A., Otzen, D. & Gräslund, A. (2013). Formation of dynamic soluble surfactant-induced amyloid β peptide aggregation intermediates. Journal of Biological Chemistry, 288, 23518-23528. https://doi.org/10.1074/jbc.M113.470450

Schmitt, J., Impéror-Clerc, M., Michaux, F., Blin, J.-L., Stébé, M.-J., Pedersen, J. S. & Meneau, F. (2013). Formation of Nanostructured Silica Materials Templated with Nonionic Fluorinated Surfactant Followed by in Situ SAXS. Langmuir, 29(6), 2007-2023. https://doi.org/10.1021/la304648j

Becker, J., Sigaard Christensen, P., Mørup, A. & Pedersen, T. H. (2013). Fra affald til olie: Kør på gylle, fly på græs. Aktuel Naturvidenskab, (2-2013), 14-19. http://aktuelnaturvidenskab.dk/fileadmin/Aktuel_Naturvidenskab/nr-2/AN_2_2013biooil.pdf

Pepels, M. P. F., Hansen, M. R., Goossens, H. & Duchateau, R. (2013). From Polyethylene to Polyester: Influence of Ester Groups on the Physical Properties. Macromolecules, 46(19), 7668-7677. https://doi.org/10.1021/ma401403x

Hubert, M., Olsen, J., Loras, J. & Fleig, T. (2013). General Active Space Commutator-Based Coupled Cluster Theory of General Excitation Rank for Electronically Excited States. Implementation and Application to ScH. Journal of Chemical Physics, 139, Artikel 194106 . https://doi.org/10.1063/1.4827638

Ramsay, J. S., Dupont, S. V. L., Johansen, M., Rishøj, L., Rottwitt, K., Moselund, P. M. & Keiding, S. R. (2013). Generation of infrared supercontinuum radiation: spatial mode dispersion and higher-order mode propagation in ZBLAN step-index fibers. Optics Express, 21(9), 10764-10771. https://doi.org/10.1364/OE.21.010764

Min, G., Bjerglund, K. M., Kramer, S., Gøgsig, T., Lindhardt, A. T. & Skrydstrup, T. (2013). Generation of Stoichiometric Ethylene and Isotopic Derivatives and Application in Transition Metal-Catalyzed Vinylation and Enyne Metathesis. Chemistry - A European Journal, 19(51), 17603–17607. https://doi.org/10.1002/chem.201303668

Christensen, S., Bjerg, L., Kaltzoglou, A., Juranyi, F., Unruh, T., Fässler, T. & Christensen, M. (2013). Guest host interaction and low energy host structure dynamics in tin clathrates. Journal of Applied Physics, 113(8), Artikel 084902. https://doi.org/10.1063/1.4793081

Jákli, I., Csizmadia, I. G., Fejer, S. N., Farkas, Ö., Viskolcz, B., Jensen, S. K. & Perczel, A. (2013). Helix compactness and stability: Electron structure calculations of conformer dependent thermodynamic functions. Chemical Physics Letters, 563, 80-87. https://doi.org/10.1016/j.cplett.2013.01.060

Sun, P., Xu, W., M. Tomczak, J., Kotliar, G., Søndergaard, M., B. Iversen, B. & Steglich, F. (2013). Highly dispersive electron relaxation and colossal thermoelectricity in the correlated semiconductor FeSb₂. Physical Review B, 88(24), 245203. https://doi.org/10.1103/physRevB.88.245203

Yin, H., Johnsen, S., Borup, K. A., Iversen, B. B., Kato, K. & Takata, M. (2013). Highly enhanced thermal stability of Zn₄Sb₃ nanocomposites. Chemical Communications, 49(58), 6540-6542. https://doi.org/10.1039/c3cc42340a

Wu, L.-C., Overgaard, J., Madsen, S. R., Schmøkel, M. S. & Iversen, B. B. (2013). High-pressure Single-crystal X-ray Diffraction Study of the Photomagnetic Switching Complex — [Y(DMF)₄(H₂O)₃(μ-CN)Fe(CN)₅]·H₂O. Journal of the Chinese Chemical Society, 60(7), 929-934. https://doi.org/10.1002/jccs.201300176

Hung, L. T., Nong, N. V., Han, L., Minh, D. L., Borup, K. A., Iversen, B. B., Pryds, N. & Linderoth, S. (2013). High-temperature thermoelectric properties of Ca_0.9Y_0.1Mn_1−xFe_xO₃ (0 ≤ x ≤ 0.25). Journal of Materials Science, 48(7), 2817-2822. https://doi.org/10.1007/s10853-012-6834-z

Lillethorup, M., Kongsfelt, M., Ceccato, M., Jensen, B. B. E., Jørgensen, B., Pedersen, S. U. & Daasbjerg, K. (2013). High- versus Low-Quality Graphene: A Mechanistic Investigation of Electrografted Diazonium-Based Films for Growth of Polymer Brushes. Small, 10(5), 922-934. https://doi.org/10.1002/smll.201301915

Sørensen, J., Palmer, D. S. & Schiøtt, B. (2013). Hot-Spot Mapping the Interactions between Chymosin and Bovine κ-Casein. Journal of Agricultural and Food Chemistry, 61(33), 7949-7959 . https://doi.org/10.1021/jf4021043

Thøgersen, J., Réhault, J., Odelius, M., Ogden, T., Jena, N. K., Jensen, S. K., Keiding, S. R. & Helbing, J. (2013). Hydration Dynamics of Aqueous Nitrate. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 117(12), 3376-3388. https://doi.org/10.1021/jp310090u

Guevara-Vela, J. M., Chávez-Calvillo, R., García-Revilla, M., Hernández-Trujillo, J., Christiansen, O., Francisco, E., MartínPendás, A. & Rocha-Rinza, T. (2013). Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach. Chemistry - A European Journal, 19(42), 14304-14315. https://doi.org/10.1002/chem.201300656

Rude, L. H., Filsø, U., D’Anna, V., Spyratou, A., Richter, B., Hino, S., Zavorotynska, O., Baricco, M., Sørby, M. H., Hauback, B. C., Hagemann, H., Besenbacher, F., Skibsted, J. & Jensen, T. R. (2013). Hydrogen–fluorine exchange in NaBH₄–NaBF₄. Physical Chemistry Chemical Physics, 15, 18185-18194. https://doi.org/10.1039/c3cp52815d

Saldan, I., Schulze, M., Pistidda, C., Gosalawit-Utke, R., Zavorotynska, O., Rude, L. H., Skibsted, J., Haase, D., Cerenius, Y., Jensen, T. R., Spoto, G., Baricco, M., Taube, K. & Dornheim, M. (2013). Hydrogen sorption in the LiH-LiF-MgB₂ system. The Journal of Physical Chemistry Part C, 117(33), 17360-17366. https://doi.org/10.1021/jp405856s

Hansen, B. R. S., Ravnsbæk, D. B., Reed, D., Book, D., Gundlach, C., Skibsted, J. & Jensen, T. R. (2013). Hydrogen Storage Capacity Loss in a LiBH₄-Al Composite. The Journal of Physical Chemistry Part C, 117(15), 7423-7432. https://doi.org/10.1021/jp312480h

Callini, E., Pasquini, L., Jensen, T. R. & Bonetti, E. (2013). Hydrogen storage properties of Mg-Ni nanoparticles. International Journal of Hydrogen Energy, 38(27), 12207-12212. https://doi.org/10.1016/j.ijhydene.2013.05.139

Ångström, J., Johansson, R., Rude, L. H., Gundlach, C., Scheicher, R. H., Ahuja, R., Eriksson, O., Jensen, T. R. & Sahlberg, M. (2013). Hydrogen storage properties of the pseudo binary laves phase (Sc_1-xZr_x)(Co_1-yNi_y)₂ system. International Journal of Hydrogen Energy, 38(23), 9772-9778. https://doi.org/10.1016/j.ijhydene.2013.05.053

Skeby, K. K., Sørensen, J. & Schiøtt, B. (2013). Identification of a Common Binding Mode for Imaging Agents to Amyloid Fibrils from Molecular Dynamics Simulations. Journal of the American Chemical Society, 135(40), 15114–15128. https://doi.org/10.1021/ja405530p

Grøftehauge, M. K., Therkelsen, M. O., Taaning, R., Skrydstrup, T., Morth, J. P. & Nissen, P. (2013). Identifying ligand-binding hot spots in proteins using brominated fragments. Acta Crystallographica Section F:Structural Biology Communications, 69(Pt 9), 1060-1065. https://doi.org/10.1107/S1744309113018551

Pauw, B., Pedersen, J. S., Tardif, S., Takata, M. & Iversen, B. B. (2013). Improvements and considerations for size distribution retrieval from small-angle scattering data by Monte-Carlo methods. Journal of Applied Crystallography, 46(2), 365-371. https://doi.org/10.1107/S0021889813001295

Pentlehner, D., H. Nielsen, J., Slenczka, A., Mølmer, K. & Stapelfeldt, H. (2013). Impulsive Laser Induced Alignment of Molecules Dissolved in Helium Nanodroplets. Physical Review Letters, 110(9), 093002. https://doi.org/10.1103/PhysRevLett.110.093002

Dai, Z., Tran, T. T. & Skibsted, J. (2013). Incorporation of aluminum in the C-S-H phase for white Portland cement – metakaolin blends studied by 27Al and 29Si MAS NMR spectroscopy. I 33rd Cement and Concrete Science Conference Proceedings University of Portsmouth.

Elm, J., Bilde, M. & Mikkelsen, K. V. (2013). Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 117(30), 6695-6701. https://doi.org/10.1021/jp4051269

Erk, B., Rolles, D., Foucar, L., Rudek, B., Epp, S. W., Cryle, M., Bostedt, C., Schorb, S., Rouzee, A., Bozek, J., Hundertmark, A., Marchenko, T., Simon, M., Filsinger, F., Christensen, L., De, S., Trippel, S., Küpper, J., Stapelfeldt, H. ... Rudenko, A. (2013). Inner-shell multiple ionization of polyatomic molecules with an intense x-ray free-electron laser studied by coincident ion momentum imaging. Journal of Physics B: Atomic, Molecular and Optical Physics, 46(16), Artikel 164031. https://doi.org/10.1088/0953-4075/46/16/164031

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