X-ray Crystallography

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  1. 2013
  2. Published

    Cis–Trans Amide Bond Rotamers in β-Peptoids and Peptoids: Evaluation of Stereoelectronic : Effects in Backbone and Side Chains. / Laursen, Jonas Striegler; Engel-Andreasen, Jens; Fristrup, Peter; Harris, Pernille; Olsen, Christian Adam.

    In: American Chemical Society. Journal, Vol. 135, No. 7, 2013, p. 2835-2844.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  3. Published

    Filming the Birth of Molecules and Accompanying Solvent. / Lee, Jae Hyuk ; Wulff, Michael ; Bratos, Savo ; Petersen, Jakob; Guerin, Laurent ; Leicknam, Jean-Claude ; Cammarata, Marco ; Kong, Qingyu ; Kim, Jeongho ; Møller, Klaus Braagaard; Ihee, Hyotcherl .

    In: American Chemical Society. Journal, Vol. 135, 2013, p. 3255−3261.

    Publication: Research - peer-review › Journal article – Annual report year: 2013

  4. 2012
  5. Published

    Characterization of Metalloproteins and Biomaterials by X-ray Absorption Spectroscopy and X-ray Diffraction. / Frankær, Christian Grundahl; Ståhl, Kenny (Main supervisor); Harris, Pernille (Supervisor).

    Kgs.Lyngby : DTU Chemistry, 2012. 240 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2012

  6. Published

    Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer. / Kollipost, F.; Larsen, René Wugt; Domanskaya, A.V.; Nörenberg, M.; Suhm, M.A.

    In: Journal of Chemical Physics, Vol. 136, 2012, p. 151101.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  7. Published

    Extended x-ray absorption fine structure investigation of annealed carbon expanded austenite. / Oddershede, Jette; Christiansen, Thomas L.; Somers, Marcel A. J.; Ståhl, Kenny.

    In: Steel Research International, Vol. 83, No. 2, 2012, p. 162-168.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  8. Published

    High resolution infrared synchrotron study of CH2D81Br: ground state constants and analysis of the ν5, ν6 and ν9 fundamentals. / Baldacci, A.; Stoppa, P.; Visinoni, R.; Larsen, René Wugt.

    In: Molecular Physics, Vol. 110, No. 17 (special issue), 2012, p. 2063-2069.

    Publication: Research - peer-review › Conference article – Annual report year: 2012

  9. Published

    Photoluminescence and Raman Spectroscopy Characterization of Boron- and Nitrogen-Doped 6H Silicon Carbide. / Ou, Yiyu; Jokubavicius, Valdas ; Liu, Chuan; Berg, Rolf W.; Linnarsson, Margareta ; Kamiyama, Satoshi ; Lu, Zhaoyue ; Yakimova, Rositza; Syväjärvi, Mikael; Ou, Haiyan.

    In: Materials Science Forum, Vol. 717-720, 2012, p. 233-236.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  10. Published

    Raman Optical Activity and Raman Spectra of Amphetamine Species : Quantum Chemical Model Calculations and Experiments. / Berg, Rolf W.; Shim, Irene; White, Peter Cyril; Abdali, Salim.

    In: American Journal of Analytical Chemistry, Vol. 3, 2012, p. 410-412.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  11. Published

    Tailoring Properties of Biocompatible PEG-DMA Hydrogels with UV Light. / Bäckström, Sania; Benavente, Juana; Berg, Rolf W.; Stibius, Karin; Larsen, Marianne S.; Bohr, Henrik; Helix Nielsen, Claus.

    In: Materials Sciences and Applications, Vol. 3, 2012, p. 425-431.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  12. Published

    The structures of T6, T3R3 and R6 bovine insulin: combining X-ray diffraction and absorption spectroscopy. / Frankær, Christian Grundahl; Knudsen, Marianne Vad; Noren, Katarina; Nazarenko, Elena; Ståhl, Kenny; Harris, Pernille.

    In: Acta Crystallographica. Section D: Biological Crystallography, Vol. 68, 2012, p. 1259-1271.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  13. Published

    Ultrathin SnO2 nanosheets: Oriented attachment mechanism, nonstoichiometric defects and enhanced Lithium-ion battery performances.. / Wang, Cen; Du, Gaohui; Ståhl, Kenny; Huang, Haixiao; Zhong, Yijun; Jiang, J.Z.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 116, 2012, p. 4000-4011.

    Publication: Research - peer-review › Journal article – Annual report year: 2012

  14. 2011
  15. Published

    A sample holder for in-house X-ray powder diffraction studies of protein powders. / Frankær, Christian Grundahl; Harris, Pernille; Ståhl, Kenny.

    In: Journal of Applied Crystallography, Vol. 44, No. 6, 2011, p. 1288-1290.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  16. Published

    CDIO Projects in DTU’s Chemical and Biochemical B.Eng. Study Program. / Clement, Karsten; Harris, Pernille; Agersø, Yvonne.

    In: Proceedings of the 7th International CDIO Conference. DTU, 2011.

    Publication: Research - peer-review › Article in proceedings – Annual report year: 2011

  17. E-pub ahead of print

    Crystal structures of the all-cysteinyl-coordinated D14C variant of Pyrococcus furiosus ferredoxin: [4Fe–4S] ↔ [3Fe–4S] cluster conversion. / Løvgreen, Monika Nøhr; Martic, Maja; Windahl, Michael S.; Christensen, Hans Erik Mølager; Harris, Pernille.

    In: Journal of Biological Inorganic Chemistry, Vol. 16, No. 5, 2011, p. 763-775.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  18. Published

    Extended X-Ray Absorption Fine Structure Investigation of Carbon Stabilized Expanded Austenite and Carbides in Stainless Steel AISI 316. / Oddershede, Jette; Christiansen, Thomas; Ståhl, Kenny; Somers, Marcel A. J.

    In: Steel Research International, Vol. 82, No. 10, 2011, p. 1248-1254.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  19. Published

    (+)-Geodin from Aspergillus terreus.. / Rønnest, Mads Holger; Nielsen, Morten Thrane; Leber, Blanka; Mortensen, Uffe Hasbro; Krämer, Alwin; Clausen, Mads Hartvig; Larsen, Thomas Ostenfeld; Harris, Pernille.

    In: Acta Crystallographica. Section C: Crystal Structure Communications, Vol. 67, No. Pt 3, 2011, p. o125-o128.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  20. Published

    Implementation of Deep Ultraviolet Raman Spectroscopy. / Liu, Chuan; Berg, Rolf W. (Supervisor).

    DTU Chemistry, 2011. 172 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2012

  21. Published

    In-house characterization of protein powder. / Hartmann, Christian Grundahl; Harris, Pernille; Ståhl, Kenny.

    In: Zeitschrift für Kristallographie Proceedings, Vol. 1-2, No. 1, 2011, p. 163-168.

    Publication: Research - peer-review › Conference article – Annual report year: 2011

  22. Published

    Polymeric strontium ranelate nonahydrate. / Ståhl, Kenny; Frankær, Christian Grundahl; Raffalt, Anders Christer; Sørensen, Søren R.; Andersen, Jens Enevold Thaulov.

    In: Acta Crystallographica. Section E: Structure Reports Online, Vol. 67, 2011, p. m471-m472.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  23. Published

    Structural characterization and catalytic properties of bis(1,1,3,3-tetramethylguanidinium) dichromate. / Due-Hansen, Johannes; Ståhl, Kenny; Boghosian, Soghomon; Riisager, Anders; Fehrmann, Rasmus.

    In: Polyhedron, Vol. 30, No. 5, 2011, p. 785-789.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  24. Published

    Structure and Characterization of Proteins and Enzymes Involved in Nucleotide Metabolism and Iron-Sulfur Proteins. / Løvgreen, Monika Nøhr; Harris, Pernille (Supervisor); Christensen, Hans Erik Mølager (Supervisor); Ooi, Bee Lean.

    DTU Chemistry, 2011. 176 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2012

  25. Published

    Structure determination of a novel metal-organic compound synthesized from aluminum and 2,5-pyridinedicarboxylic acid. / Ståhl, Kenny; Brink, Bastian; Andersen, Jonas.

    In: Powder Diffraction, Vol. 26, No. S1, 2011, p. S44-S46.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  26. Published

    Structure of the dimeric form of CTP synthase from Sulfolobus solfataricus. / Lauritsen, Iben; Willemo¨es, Martin; Jensen, Kaj Frank; Johansson, Eva; Harris, Pernille.

    In: Acta Crystallographica. Section F: Structural Biology and Crystallization Communications Online, Vol. F67, No. 2, 2011, p. 201-208.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  27. Published

    Synthesis of erbium oxide nanosheets and up-conversion properties. / Chen, X. B.; Wang, Cen; Hu, X.R.; Ståhl, Kenny; Jiang, J.Z.

    In: Nanotechnology, Vol. 22, No. 29, 2011, p. 295708.

    Publication: Research - peer-review › Journal article – Annual report year: 2011

  28. 2010
  29. Published

    Extended X-ray absorption fine structure investigation of nitrogen stabilized expanded austenite. / Oddershede, Jette; Christiansen, Thomas; Ståhl, Kenny; Somers, Marcel A. J.

    In: Scripta Materialia, Vol. 62, No. 5, 2010, p. 290-293.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  30. Published

    High-pressure behavior of beta-Ga2O3 nanocrystals. / Wang, H.; He, Y.; Chen, W.; Zeng, Y.W.; Ståhl, Kenny; Kikegawa, T.; Jiang, J.Z.

    In: Journal of Applied Physics, Vol. 107, No. 3, 2010, p. 033520.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  31. Published

    In-house characterization of protein powder. / Hartmann, Christian Grundahl; Nielsen, Ole Faurskov; Ståhl, Kenny; Harris, Pernille.

    In: Journal of Applied Crystallography, Vol. 43, No. 4, 2010, p. 876-882.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  32. Published

    ON THE DEVELOPMENT OF TRANSANNULAR MANNICH (TAM) REACTIONS FOR THE SYNTHESIS OF POLYCYCLIC ALKALOIDS. / Vital, Paulo; Hossein, M.; Shanmugham, M.S.; Gotfredsen, Charlotte Held; Harris, Pernille; Tanner, David Ackland.

    In: Journal of Labelled Compounds and Radiopharmaceuticals, Vol. 53, No. 7-8, 2010, p. 522-522.

    Publication: Research - peer-review › Conference abstract in journal – Annual report year: 2010

  33. Published

    Selective flue gas cleaning with ionic liquids. / Kegnæs, Søren (Invited author); Due-Hansen, Johannes (Invited author); Harris, Pernille (Invited author); Berg, Rolf W. (Invited author); Riisager, Anders (Invited author); Fehrmann, Rasmus (Invited author).

    2010. Poster session presented at Conference on Molten Salts and Ionic Liquids 2010, Bamberg, Germany.

    Publication: Research - peer-review › Poster – Annual report year: 2010

  34. Published

    Synthesis and single crystal X-ray analysis of two griseofulvin metabolites. / Rønnest, Mads Holger; Harris, Pernille; Gotfredsen, Charlotte Held; Larsen, T.O.; Clausen, Mads Hartvig.

    In: Tetrahedron Letters, Vol. 51, No. 45, 2010, p. 5881-5882.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  35. Published

    Tensile behavior of orthorhombic alpha ''-titanium alloy studied by in situ X-ray diffraction. / Wang, X.D.; Lou, H.B.; Ståhl, Kenny; Bednarcik, J.; Franz, H.; Jiang, J.Z.

    In: Materials Science and Engineering A: Structural Materials: Properties, Microstructures and Processing, Vol. 527, No. 24-25, 2010, p. 6596-6600.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  36. Published

    X-ray Crystal Structure, Raman Spectroscopy and Ab Initio Density Functional Theory Calculations on 1,1,3,3-Tetramethylguanidinium Bromide. / Berg, Rolf W.; Riisager, Anders; Nguyen van Buu, Olivier; Fehrmann, Rasmus; Harris, Pernille; Kristensen, Steffen Buus; Brunetti, Anna Chiara.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 114, 2010, p. 13175-13181.

    Publication: Research - peer-review › Journal article – Annual report year: 2010

  37. 2009
  38. Published

    Crystal Structure, Vibrational Spectroscopy and ab Initio Density Functional Theory Calculations on the Ionic Liquid forming 1,1,3,3-Tetramethylguanidinium bis{(trifluoromethyl)sulfonyl}amide. / Berg, Rolf W.; Riisager, Anders; Nguyen van Buu, Olivier; Fehrmann, Rasmus; Harris, Pernille; Tomaszowska, Alina Agnieszka; Seddon, K. R.

    In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 113, No. 26, 2009, p. 8878-8886.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  39. Published

    Dehydration properties of strontium ranelate. / Ståhl, Kenny; Hartmann, Christian Grundahl; Prag, C.B.; Sørensen, S.R.; Raffalt, Anders Christer; Christgau, Stephan; Andersen, Jens Enevold Thaulov.

    In: Visualizing Structures: 39th Danish Crystallographer Meeting and 2nd DanScatt Annual Meeting. 2009.

    Publication: Research › Conference abstract in proceedings – Annual report year: 2009

  40. Published

    EXAFS investigation of expanded austenite. / Oddershede, Jette; Christiansen, Thomas; Somers, Marcel A. J.; Ståhl, Kenny.

    In: MAX-LAB activity report 2008. Lund : MAX Lab, 2009. p. 324-325.

    Publication: Research › Book chapter – Annual report year: 2009

  41. Published

    Flue Gas Absorption by Tailored Ionic Liquids. / Riisager, Anders; Harris, Pernille; Berg, Rolf W.; Rogez, Jaques; Fehrmann, Rasmus.

    2009. Poster session presented at 3rd International Congress on Ionic Liquids, Cairns, Australia.

    Publication: Research - peer-review › Poster – Annual report year: 2009

  42. Published

    Growth mechanism of cross-like SnO structure synthesized by thermal decomposition. / Xu, Xiaobin; Ge, MinYuan; Ståhl, Kenny; Jiang, JianZhong.

    In: Chemical Physics Letters, Vol. 482, No. 4-6, 2009, p. 287-290.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  43. Published

    Ionic liquids as reversible gas absorbers. / Riisager, Anders; Harris, Pernille; Berg, Rolf W.; Rogez, Jaques; Fehrmann, Rasmus.

    2009. Abstract from 35th Conference on Phase Equilibria, Annecy, France, .

    Publication: Research - peer-review › Conference abstract for conference – Annual report year: 2009

  44. Published

    Locating strontium ions in bone tissue using EXAFS. / Hartmann, Christian Grundahl; Andersen, Jens Enevold Thaulov; Ståhl, Kenny.

    2009. Poster session presented at 39th Danish Crystallographer Meeting, Lyngby, Denmark.

    Publication: Research - peer-review › Poster – Annual report year: 2009

  45. Published

    MyCrystals - a simple visual data management program for laboratory-scale crystallization experiments. / Løvgreen, Monika Nøhr; Løvgreen, Mikkel; Christensen, Hans Erik Mølager; Harris, Pernille.

    In: Journal of Applied Crystallography, Vol. 42, 2009, p. 741-742.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  46. Published

    Octarubidium di-mu-sulfato-kappa O-4:O '-bis[cis-dioxido-cis-disulfatotungstate(VI)]. / Ståhl, Kenny; Berg, Rolf W.

    In: Acta Crystallographica. Section E: Structure Reports Online, Vol. E65, No. 12, 2009, p. i88.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  47. Published

    Polycyclic alkaloids via transannular Mannich reactions. / Vital, Paulo; Hosseini, Masood; Shanmugham, M. S.; Gotfredsen, Charlotte Held; Harris, Pernille; Tanner, David Ackland.

    In: Chemical Communications, No. 14, 2009, p. 1888-1890.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  48. Published

    Reaction Kinetics of Acetone Peroxide Formation and Structure Investigations Using Raman Spectroscopy and X-ray Diffraction. / Jensen, Lars; Mortensen, Peter Mølgaard; Trane, Rasmus; Harris, Pernille; Berg, Rolf W.

    In: Applied Spectroscopy, Vol. 63, No. 1, 2009, p. 92-97.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  49. Published

    Structure of caesium disulfate at 120 and 273 K. / Ståhl, Kenny; Berg, Rolf W.; Eriksen, Kim Michael; Fehrmann, Rasmus.

    In: Acta Crystallographica. Section B: Structural Science, Vol. 65, No. 5, 2009, p. 551-557.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  50. Published

    Synthesis and Characterization of Mixed Chalcogen Triangular Complexes with New Mo-3(mu(3)-S)(mu(2)-Se-2)(3)(4+) and M-3(mu(3)-S)mu(2)-Se)(3)(4+) (M = Mo, W) Cluster Cores. / Gushchin, Artem; Ooi, Bee Lean; Harris, Pernille; Vicent, C.; Sokolov, M. N.

    In: Inorganic Chemistry, Vol. 48, No. 8, 2009, p. 3832-3839.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  51. Published

    Synthesis, thermal stability and properties of ZnO2 nanoparticles. / Chen, W; Lu, Y.H.; Wang, M; Kroner, L.; Paul, H; Fecht, H.-J.; Bednarcik, J.; Ståhl, Kenny; Zhang, Z.L.; Wiederwald, U.; Kaiser, U.; Ziemann, P.; Kikegawa, T.; Wu, C.D.; Jiang, J.Z.

    In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 113, No. 4, 2009, p. 1320-1324.

    Publication: Research - peer-review › Journal article – Annual report year: 2009

  52. Published

    The crystal structures of polymorphs of strontium ranelate. / Ståhl, Kenny; Hartmann, Christian Grundahl; Prag, C.B.; Sørensen, S.R.; Raffalt, Anders Christer; Christgau, S.; Andersen, Jens Enevold Thaulov.

    2009. Abstract from 25. European Crystallographic Meeting, Istanbul, Turkey, .

    Publication: Research - peer-review › Conference abstract for conference – Annual report year: 2009

  53. 2008
  54. Published

    Studies of ferredoxins and dCTP deaminase:dUTPase. / Helt, Signe Smedegaard; Harris, Pernille (Supervisor); Christensen, Hans Erik Mølager (Supervisor); Ooi, Bee Lean (Supervisor).

    2008. 229 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2008

  55. Published

    X-ray characterisation of nanostructured materials. / Oddershede, Jette; Ståhl, Kenny (Supervisor); Jiang, Jianzhong (Supervisor).

    Kgs. Lyngby, Denmark : Technical University of Denmark (DTU), 2008. 203 p.

    Publication: Research › Ph.d. thesis – Annual report year: 2008

  56. Published

    Alternative SILP-SCR Catalysts based on Guanidinium Chromates. / Due-Hansen, Johannes; Riisager, Anders; Ståhl, Kenny; Fehrmann, Rasmus.

    2008. Poster session presented at Conference on Molten Salts and Ionic Liquids, Copenhagen, Denmark.

    Publication: Research › Poster – Annual report year: 2008

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