List of publications within Structural Chemistry Group 96-98 : (1999)


Niels J. Bjerrum, Irina M. Petrushina, Bo Vestergaard, Hans Aage Hjuler and Rolf W. Berg.

Polypyrrol as Positive Electrode for Rechargeable Batteries with a Molten Salt Electrolyte. Patent Application 1045/93. Version in Danish: "Polypyrrol som positiv elektrode til genopladelige batterier med saltsmelteelektrolyt". Danish Patent Application number 170626 B1. (H01M4/60).

Ninette Kjerulf-Jensen, Rolf W. Berg and Finn. W. Poulsen.

Raman Spectroscopic Characterization of ZrO2 and Yttrium Stabilized Zirconias". Abstract published in Proceedings of the 2nd European Solid Oxide Fuel Cell Forum, 6-10 May 1996, Oslo, Norway. Published by Dr. Ulf Bossel, Morgenacher Str. 2F, CH-5452 Oberrohrdorf, Switzerland. Proceedings p. 647-656.

Rolf W. Berg, Mette M. Andersen and Niels J. Bjerrum.

Characterization of La1-xSrxCrO3 (x = 0.2, O) Powders by X-ray Powder Diffraction. Abstract published in Proceedings of the 2nd European Solid Oxide Fuel Cell Forum, 6-10 May 1996, Oslo, Norway. Published by Dr. Ulf Bossel, Morgenacher Str. 2F, CH-5452 Oberrohrdorf, Switzerland. Proceedings p. 413-422.

Rolf W. Berg.

The Crystal Structure of SrCrO4, A Phase in La0.8Cr0.2CrO3 samples, determined by Rietveld refinement of X-ray powder diffraction Data.

17th Risø International Symposium on Materials Science, 2-6 September 1996. Proceedings p.175-180.

K.M. Eriksen, R. Fehrmann, G. Hatem, M. Gaune-Escard, O.B. Lapina and V.M. Mastikhin.

Conductivity, NMR, Thermal Measurements and Phase Diagram of the K2S2O7-KHSO4 System.

J. Phys. Chem., 100, (1996) 10771.

K.M. Eriksen, K. Nielsen and R. Fehrmann.

Crystal Structure and Spectroscopic Characterization of the Mixed Valence V(IV)-V(V) Compound K6(VO)4(SO4)8.

Inorg. Chem., 35, (1996) 480.

C. Oehlers, R. Fehrmann, S.G. Masters, K.M. Eriksen, D.E. Sheinin, B.S. Balzhinimaev and V.I. Elokhin.

In-situ Spectroscopic Studies and Modelling of Crystallization Processes of Sulphuric Acid Catalysts.

Appl. Catal., 147 (1), (1996) 127.

Svava Ósk Jónsdóttir, Roger A. Klein and Kjeld Rasmussen.

UNIQUAC interaction parameters for alkane/amine systems determined by Molecular Mechanics.

Fluid Phase Equilibria 115 (1996) 59-72.

S.G. Masters, C. Oehlers, K. Nielsen, K.M. Eriksen, R. Fehrmann, A. Chrissantopoulos and S. Boghosian.

Physico-Chemical and Structural Properties of DeNOx and SO2 Oxidation Catalysts.

Proc. Tenth International Symposium on Molten Salts, ed. R. Carlin et al., The Electrochemical Society, Pennington, N.J., 96-7, (1996) 74-79.

S. Ulvenlund, K. Ståhl and L. Bengtsson-Kloo.

Structural and quantum chemical study of Bi53+ and isoelectronic main-group metal clusters. The crystal structure of pentabismuth(3+) tetrachlorogallate(III) refined from X-ray powder diffraction data and synthetic attempts on its antimony analogue.

Inorg. Chem. 35 (1996) 223-230.

K. Ståhl, G. Artioli and J.C. Hanson.

The dehydration processes in laumontite. A real-time synchrotron X-ray powder diffraction study.

Phys. Chem. Minerals 23 (1996) 328-336.

G. Artioli, K. Ståhl and J.C. Hanson.

The dehydration processes in natural zeolite laumontite. A real-time synchrotron X-ray powder diffraction study.

Mat. Science For. 228-231 (1996) 369-374.

L. Mønsted, O. Mønsted, S. Schäffer, K. Simonsen and I. Søtofte.

Iridium Complexes of Macrocyclic Tetraamine Ligands. Preparation, Characterization and Crystal Structure of a Macrocyclic Iridium (III) Complex Coordinated with the 4-Cycloocten-1-yl Anion.

Acta Chem. Scand. 50 (1996) 973-978.

J.O. Bovin, A. Carlsson, R. Sjövall, R. Thomasson, R. Norrestam and I. Søtofte.

The Crystal Structure of a Blatterite Mineral, Mg1 33 Mn1 44 Fe0 05Sb017O2BO3, a combined single Crystal X-ray and HREM study.

Z. Kristallogr. 211. (1996) 440-448.

N.C.Schoidt, T.Bjornholm, K.Bechgaard, J.J.Neumeier, C.Allgeier, C.S.Jacobsen and N.Thorup.

Structural, electrical, magnetic, and optical properties of bis-benzene-1,2-dithiolato-Au(IV) crystals.

Phys. Rev. B 53 (1996) 1773-1778.

N. Thorup, H.-J. Deussen, T. Bjornholm, K. Bechgaard, and T. Geisler.

Structural Studies of Some Binaphthyl Derivatives.

Acta Crystallogr. A52 (1996) C-181.


Rolf. W. Berg.

The CsBr-AlBr3 Phase Diagram and The Crystal Structure of CsAlBr4.

Acta Chem. Scand. 51, (1997) 455-461.

I.M. Petrushina, N.J. Bjerrum, R.W. Berg and F. Cappeln.

Electrochemical Behaviour of Molten V2O5K2S2O7KHSO4 Systems.

J. Electrochem. Soc. 144 (1997) 532-539.

Rolf W. Berg, F.W. Poulsen and Kurt Nielsen

Redetermination of the Crystal Structure of Al2Br6. A comparison of three methods.

Acta Chem. Scand. 51, (1997) 442-448.

S.G. Masters, A. Chrissanthopoulos, K.M. Eriksen, S. Boghosian and R. Fehrmann.

Catalytic Activity and Deactivation of SO2 Oxidation Catalysts in Simulated Power Plant Flue Gases.

J. Catal, 166, (1997)16.

S.G. Masters, K.M. Eriksen and R. Fehrmann.

Hysteresis Phenomena in Sulfur Dioxide Oxidation over Supported Vanadium Catalysts.

J. Molec. Catal., A 120, (1997) 227.

O.B. Lapina, V.V. Terskikh, A.A. Shubin, V.M. Mastikhin, K.M. Eriksen and R. Fehrmann.

High Temperature NMR Studies of the Glass-Crystal Transition in the Cs2S2O7-V2O5 System.

J. Phys. Chem., 101, (1997) 9188.

Frederik C. Krebs, Peter S. Larsen, Jan Larsen, Claus S. Jacobsen, Carlo Boutton and Niels Thorup.

Synthesis, Structure, and Properties of 4,8,12-Trioxa-12c-phospha-4,8,12,12c-tetrahydrodibenzo [cd,mn]pyrene, a Molecular Pyroelectric.

J. Am. Chem. Soc. 119 (1997) 1208-1216.

Andre Faldt, Frederik C. Krebs and Niels Thorup.

Synthesis, Structure and Properties of Various Molecules Based on the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene System With an Evaluation of the Effect Differing Molecular Substitution Patterns Has on the Space Group Symmetry.

J. Chem. Soc. Perkin Trans. 2 (1997) 2219-2227.

Svava Ósk Jónsdóttir and Roger A. Klein.

UNIQUAC interaction parameters for molecules with -OH groups on adjacent carbon atoms in aqueous solution determined by molecular mechanics, - glycols, glycerol and glucose.

Fluid Phase Equilibria, 132 (1997) 117-137.

Roger A. Klein, Svava Ósk Jónsdóttir, Heinz Egge.

Aspects of conformational mobility in charged oligosaccharides.

J. Mol. Struc., THEOCHEM, 395-396 (1997) 313-332.

J.Z. Jiang, S.W. Lu, Y.X. Zhou, S. Mørup, K. Nielsen, F.W. Poulsen, F.J. Berry and J. McMannus.

Correlation of Gas Sensitive Properties with Fe2O3-SnO2 Ceramic Microstructure prepared by High Energy Ball Milling.

Materials Science Forum Vols., 235-238, (1997) 941-946.

T. Clausen, J.L. Skov, P. Bodin, A. Kuhle, M. Olesen, K. Hilger, M. Ejernæs, C.S. Jacobsen, I. Chorkendorff, and K. Nielsen.

Fabrication of superconducting Yba2Cu3O7-x thin films using co-evaporation and in-situ annealing.

J. Appl. Phys. 79 (1997) 7062-7068.

J.Z. Jiang, R. Lin, S. Mørup, K. Nielsen, F.W. Poulsen, F.J. Berry and R. Clasen.

Mechanical Alloying of an Immiscible a-Fe2O3-SnO2 Ceramic.

Phys. Rev. B 55 11 (1997).

J.Z. Jiang, R. Lin, K. Nielsen, S. Mørup, D.G. Rickerby and R. Clasen.

Interstitial Positions of Tin Ions in (FerichSn)2O3 Materials Prepared by Mechanical Alloying.

Phys. Rev. B 55 22 (1997) 11-14.

J.Z. Jiang, R. Lin, W. Lin, K. Dam-Johnsen, S. Mørup, K. Nielsen, and R. J. Clasen.

Gas Sensitive Properties and Structure of Nanostructured (a-Fe2O3)1-x(SnO2) Materials Prepared by Mechanical Alloying.

J. Phys. D.:Appl. Phys. 30 (1997) 1459-1467.

Brian J. Teppen, Kjeld Rasmussen, Paul M. Bertsch, David M. Miller and Lothar Schaefer.

Molecular dynamics modelling of clay minerals. I. Gibbsite, Kaolinite, Pyrophyllite and Beidellite

J. Phys. Chem. B 101 (1997) 1579-1587.

Jesper Fabricius, Søren B. Engelsen and Kjeld Rasmussen

The Consistent Force Field. 5. PEF95SAC: Optimized potential energy function for alcohols and carbohydrates.

J. Carbohydr. Chem. 16 (1997) 751-772.

Søren B. Engelsen and Kjeld Rasmussen.

B-Lactose in the view of a CFF-optimized force field.

J. Carbohydr. Chem. 16 (1997) 773-788.

Kjeld Rasmussen.

How to develop force fields : An account of the emergence of potential energy functions for saccharides.

THEOCHEM 395 (1997) 91-106.

A. R. Landa-Canovas, S. Hansen and K. Ståhl.

Rutile superstructure of Sb0.9V1.1O4.

Acta Cryst. B53 (1997) 221-230.

M. Elding-Ponten, L Stenberg, A.-K. Larsson, S. Ledin and K. Ståhl.

Three NiAS- Ni2In type structures in the Mn-Sn system.

J. Solid State Chem. 129 (1997) 231-241.

B. Estifanos, K. Ståhl, P.-G. Andréasson, G. Bylund and L. Johansson.

A mineralogical and structural study of red corndum, Al1.98Cr0.02O3, from Froland, Norway.

Nor. Geol. Tidskr. 77 (1997) 119-122.

R. Bolt, J. Albertsson, G. Svensson, K. Ståhl and J. Hanson.

A synchrotron X-ray study of ferroelectric switching, domain reversal and piezoelectric moduli in CsTiOAsO4 under an applied electric field.

J. Appl. Cryst. 30 (1997) 383-387.

G. Cruciani, G. Artioli, A. Gualtieri, K. Ståhl and J.C. Hanson.

Dehydration dynamics of stilbite studied by synchrotron X-ray powder diffraction.

Amer. Miner. 82 (1997) 729-739.

G. Artioli, A. Pavese, K. Ståhl and R.K. McMullan.

Neutron single-crystal diffraction study of pyrope in the temperature range 30-1173 K.

Can. Mineral. 35 (1997) 1009-1019.

Jens Chr. Norrild, Christian Pedersen, Inger Søtofte.

A highly stereoselective synthesis of 1-amino-2,5-anhydro-1-deoxyhexitols via 2-trifluoromethyl-oxazolinium intermediates1,2.

Carbohydrate Research 297 (1997) 261-272.

Johan Springborg and Inger Søtofte.

Synthetic, Thermodynamic and Crystallographic Studies of Pentacoordinated Copper(II) Complexes with [24.31]Adamanzane, 1,4,7,10-Tetraazabiclo[5.5.3] pentadecane, and Bromide, Iodide, Hydroxide, Water or Ammonia.

Acta Chem. Scand. 51 (1997) 357-366.

Johan Springborg, Jørgen Glerup and Inger Søtofte.

Synthesis and Crystal Structure of a Compound with Three [24.31]Adamanzanecopper(II) Species Coordinated to One Carbonate Ion, 3-Carbonatotris-{1,4,7,10-tetraazabicyclo [5.5.3]pentadecanecopper(II)}Perchlorate Dihydrate.

Acta Chem. Scand. 51 (1997) 832-838.

Klaus B. Simonsen, Niels Thorup, and Jan Becher.

Convergent Synthesis of Rigid Macrocycles Containing One and Two Tetrathiafulvalene Units.

Synthesis (1997) 1399-1404.


Rolf Jarle Aaberg, Reidar Tunold, Mogens Mogensen, Rolf. W. Berg and Rolf Ødegård.

Morphological Changes at the Interface of the Nickel-Yttria Stabilised Zirconia Point Electrode.

J. Electrochem. Soc., 145 (1998) 2244-2252.

T. Noerbygaard, R.W. Berg and K. Nielsen.

The Reactions between MoO3 and Molten K2MoO2 (SO4)2, studied by Raman and IR Spectroscopy and X-ray Crystal Structure Determination.

Proc. Eleventh International Symposium on Molten Salts, The Electrochemical Society, Pennington, N.J. 98-11 (1998) 553 - 573.

S. Boghosian, F. Borup and R.W. Berg.

Stochiometry, Vibrational Modes and Structure of Molten Nb2O5-K2S2O7 Mixtures.

Proc. Eleventh International Symposium on Molten Salts, The Electrochemical Society, Pennington, N.J. 98-11 (1998) 536 - 543.

G.E. Folkmann, K.M. Eriksen, R. Fehrmann, M. Gaune-Escard, G. Hatem, O.B. Lapina and V. Terskikh.

Conductivity, NMR Measurements and Phase Diagram of the K2S2O7-V2O5 System.

J. Phys Chem., 102, (1998) 24.

F. Abdoun, G. Hatem, M. Gaune-Escard, K.M. Eriksen and R. Fehrmann.

Phase Diagram of the K2S2O7-V2O5 and Rb2S2O7-V2O5 Systems .

Molten Salt Forum, 5-6, (1998) 493.

G. Hatem, F. Abdoun, M. Gaune-Escard, K.M. Eriksen and R. Fehrmann.

Conductometric, Density and Thermal Measurements of the M2S2O7 (M = Na, K, Rb, Cs) Salts.

Thermochim. Acta, 319, (1998) 33.

R. Fehrmann and K.M. Eriksen.

Electrochemical and Spectroscopic Study on V(V) and V(IV) Sulfate Complex Formation in Pyrosulfate Melts.

Molten Salt Forum, 5-6, (1998) 455.

D.S. Schmidt, J. Winnick, S. Boghosian, R. Fehrmann and K.M. Eriksen.

Spectroscopic and Electrochemical Investigations on the M2SO4-V2O5 System (M = Alkali) and Characterization of Compounds.

Proc. Eleventh International Symposium on Molten Salts, ed. P.C. Trulove et al., the Electrochemical Society, Pennington, N.J., 98-11, (1998) 491-498.

G. Hatem, M. Gaune-Escard, R. Fehrmann and K.M. Eriksen.

Phase Diagrams and Physico-Chemical Properties of the M2S2O7-V2O5 Systems

(M = Na, K, Rb, Cs).

Proc. Eleventh International Symposium on Molten Salts, ed. P.C. Trulove et al., the Electrochemical Society, Pennington, N.J., 98-11, (1998) 483-490.

R. Fehrmann, K.M. Eriksen, S.B. Rasmussen, G. Hatem and M. Gaune-Escard.

Thermodynamics and Complex formation in Pyrosulfate Melts.

Proc. The Internation Terje O&slash;stvold Symposium, eds. H.A. O&slash;ye and O. WÆrnes, Institute of Inorg. Chem., Norwegian Institute of Science and Technology, Trondheim, Norway, 63-64, 1998. Eleventh International Symposium on Molten Salts, ed. P.C. Trulove et al., the Electrochemical Society, Pennington, N.J., 98-11, (1998) 483-490.

Svava Ósk Jónsdóttir, Kjeld Rasmussen, Peter Rasmussen and William J. Welsh.

Vapour-liquid equilibria of polymer solutions determined by Molecular Mechanics.

Comput. and Theor. Polymer Sci. 8 (1998) 75-81.

D. Larsen, F.W. Poulsen, M. Mogensen,

Conductivity of A- and B-site doped LaAlO3, LaScO3 and LaGaO3 perovskites.

Proc.11th. International Symposium on Ionic and mixed conducting ceramics, Electrochemical Society, Pennington, N.J., 97-24, (1998) 293-303.

D. Lybye and M. Mogensen,

Strukturelle og elektriske egenskaber af oxidionledende perovskitter.

Tidsskr. Dansk Keramisk Selskab 2 (1998) 28-34.

J.Z. Jiang, R.K. Larsen, R. Lin, S. Mørup, I. Chorkendorff, K. Nielsen, K. Hansen, and K. West.

Mechanical Synthesis of Fe-S Materials.

J. Solid State Chem. 138 (1998) 114-125.

Lothar Schäfer, Ching-Hsing Yu, Brian J. Teppen, David M. Miller and Kjeld Rasmussen.

Refinement of water parameters for molecular dynamics simulations of adsorption at the clay mineral / aqueous solution interface, in press.

S. Perez, A. Imberty, S.B. Engelsen, J. Gruza, K. Mazeau, J. Jimenez-Barbero, A. Poveda, J. F. Espinosa, B. van Eyck, G. Johnson, A. French, M.L. Kouwijzer, P. Grootenhuis, A. Bernardi, L. Raimondi, H. Senderowitz, V. Durier, G. Vergoten and K. Rasmussen.

A Comparison and Chemometric Analysis of Several Molecular Mechanics Force Fields and Parameter Sets Applied to Carbohydrates.

Carbohydr. Res., 314 (1998) 141-155.

G. Hatem, S.B. Rasmussen, K.M. Eriksen and R. Fehrmann.

Diagramme d'Equilibre des Phases du Systeme NaHSO4-Na2S2O7 et Grandeurs Thermodynamique d'Exces.

Proc. XXIV Journées d'Etude des Equilibres entre Phases, eds. F.A. Kuhnast and J.J. Kuntz, Comptes Rendus, Université Henri Poincaré, Nancy, 4P, (1998)

K. Ståhl and J.C. Hanson.

An in situ study of the edingtonite dehydration process from X-ray synchrotron powder diffraction.

Eur. J. Mineral. 10 (1998) 221-228.

K. Ståhl.

In situ studies of the dehydration of edingtonite and brewsterite.

Mat. Science For. 278-281 (1998) 666-671.

B. Estifanos and K. Ståhl.

Synchrotron and conventional X-ray Rietveld study of clouded plagioclase from Southern Sweden.

Mat. Science For. 278-281 (1998) 779-784.

C.C. Christiansen, O. Johnsen and K. Ståhl.

Crystal structure of kupletskite from the Kangerdlugssuaq intrusion, East Greenland.

N. Jarb. Mineral. Mh., (1998) 253 - 264.

B. Estifanos, L. Johansson, K. Ståhl and T. Wroblewski.

A mineralogical and synchrotron X-ray Rietveld study of dark-clouded plagioclase from Bjarnum, Southern Sweden. Geologiska Foreningens i Stockholdm Forhandlingar., 120 (1998) 337 - 340.

N. Jb. Mineral. Mh. In press.

Johan Springborg, Ulla Pretzmann, Bente Nielsen, Carl Erik Olsen and Inger Søtofte.

Synthesis of [35]Adamanzane, 1,5,9,13-Tetraazabicyclo[7.7.3]nonadecane, by Oxidative C-N Cleavage of [36]Adamanzane, 1,5,9,13-Tetraazatricyclo[,13]docosane and Crystal Structure of the Tetraprotonated Bromide Salt of [35]Adamanzane.

Acta Chem. Scand. 52 (1998) 212-217.

Johan Springborg, Ulla Pretzmann, Carl Erik Olsen and Inger Søtofte.

Crystal Structures of Salts of Mono- and Triprotonated [36]Adamanzane, 1,5,9,13-Tetraa- zatricyclo[,13]docosane, and Equilibrium Studies of the Reactions between Mono-, Di- and Triprotonated Species, Respectively, Having None, One and Two Lone Pairs Pointing Outwards.

Acta Chem. Scand. 52 (1998) 289-295.

Christel Jørgensen, Christian Pedersen, Inger Søtofte.

A New Method for the Synthesis of 2,3-Aziridino-2,3-dideoxyhexonamides and Their Conversion into 3-Amino-2,3-dideoxyhexonic Acids.

Synthesis (1998) 325-328.

Christine J. McKenzie, Lars Preuss Nielsen and Inger Søtofte.

Dinuclear Silver(I) and Copper(II) Complexes of Hexadentate Macrocyclic Ligands Containing p-Xylyl Spacers.

Acta Chem. Scand., 52 (1998) 571-577.

Jens Breinholt, Helle C. Jensen, Anders Kjær, Carl E. Olsen, Birgitte R. Rassing, Connie N. Rosendahl and Inger Søtofte.

Cladobotryal: a Fungal Metabolite with a Novel Ring System.

Acta Chem. Scand. 52 (1998) 631-634.

Michael Brorson, Frode Galsbøl, Kim Simonsen, Lars K. Skov and Inger Søtofte.

Preparation and Characterization of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3 (tn=propane-1,3-diamine).

Acta Chem. Scand., 52 (1998) 1017-1023.

I. Søtofte, E. Makovicky and S. Karup-Møller.

The crystal structure of Cu9.1(1)TeSb3, a stuffed derivative of Cr3Si.

Z. Kristallogr., 213 (1998) 382-385.

Søren M. Andersen, Inge Lundt, Jan Marcussen, and I. Søtofte.

1,5-Anhydro-D-Fructose, X-Ray Structures of Acetylated Dimeric Forms.

J. Carbohydr. Chem., 17 (1998) 1027-1035.

Farag A.G. El-Essawy, Salah M. Yassin, Ibrahim A. El-Sakka, Ahmed F. Khattab, I. Søtofte, Jørgen Øgaard Madsen and Alexander Senning.

Cycloadditions with 2,2-Diakyl-3-thioxochroman-4-one S-Sulfides Including an Unprecendented [3+5] Cycloaddition.

Journ. of Org. Chem.,63 (1998) 9840-9845.

Farag A.G. El-Essawy, Salah M. Yassin, Ibrahim A. El-Sakka, Ahmed F. Khattab, I. Søtofte, Jørgen Øgaard Madsen and Alexander Senning.

Nucleophilic Substitution and Redox Reactions with alpha-Chloro beta-Oxo Sulfenyl Chlorides.

Sulfur Letters, 22(1) (1998) 19-32.

Heinz-Josef Deussen, Carlo Boutton, Niels Thorup, Tommy Geisler, Eric Hendrickx, Klaus Bechgaard, Andre Persoons, and Thomas Bjørnholm.

New Chiral Bis-Dipolar 6,6'-Disubstituted-Binaphthol Derivatives for Second-Order Nonlinear Optics.

Chem. Eur. J. 4 (1998) 240-250.

Mogens Brønsted Nielsen, Niels Thorup and Jan Becher.

Synthesis of a criss-cross overlapped tetrathiafulvalenophane and a topologically new [2]catenane.

J. Chem. Soc. Perkin Trans. 1 (1998) 1305-1308.

K. B. Simonsen, N. Thorup, M. P. Cava and J. Becher.

Synthesis and X-ray crystal structure of the first tetrathiafulvalene-based acceptor-donor-acceptor sandwich.

Chem. Commun. (1998) 901-902.