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  • 101.
    Borgström, Magnus
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Ott, Sascha
    Lomoth, Reiner
    Bergquist, Jonas
    Hammarström, Leif
    Johansson, Olof
    Femtosecond Pump-Pump-Probe Investigation of a Ru(II)-Ru(II)-Acceptor Triad: Attempts at Achieving High Energy Charge-Separated StatesManuscript (Other academic)
  • 102.
    Borgström, Magnus
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Shaikh, Nizamuddin
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Photochemistry and Molecular Science, Molecular Biomimetics.
    Johansson, Olof
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Anderlund, Magnus
    Styring, Stenbjörn
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Photochemistry and Molecular Science, Molecular Biomimetics.
    Åkerman, Björn
    Magnusson, Ann
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Photochemistry and Molecular Science, Molecular Biomimetics.
    Hammarström, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Light induced manganese oxidation and long-lived charge separation in a Mn2II,II-RuII(bpy)3-acceptor triad2005In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 127, no 49, p. 17504-17515Article in journal (Refereed)
    Abstract [en]

    The photoinduced electron-transfer reactions in a Mn2II,II-RuII-NDI triad (1) ([Mn2(bpmp)(OAc)2]+, bpmp = 2,6-bis[bis(2-pyridylmethyl)aminomethyl]-4-methylphenolate and OAc = acetate, RuII = tris-bipyridine ruthenium(II), and NDI = naphthalenediimide) have been studied by time-resolved optical and EPR spectroscopy. Complex 1 is the first synthetically linked electron donor-sensitizer-acceptor triad in which a manganese complex plays the role of the donor. EPR spectroscopy was used to directly demonstrate the light induced formation of both products: the oxidized manganese dimer complex (Mn2II,III) and the reduced naphthalenediimide (NDI*-) acceptor moieties, while optical spectroscopy was used to follow the kinetic evolution of the [Ru(bpy)3]2+ intermediate states and the NDI*- radical in a wide temperature range. The average lifetime of the NDI*- radical is ca. 600 micros at room temperature, which is at least 2 orders of magnitude longer than that for previously reported triads based on a [Ru(bpy)3]2+ photosensitizer. At 140 K, this intramolecular recombination was dramatically slowed, displaying a lifetime of 0.1-1 s, which is comparable to many of the naturally occurring charge-separated states in photosynthetic reaction centra. It was found that the long recombination lifetime could be explained by an unusually large reorganization energy (lambda approximately 2.0 eV), due to a large inner reorganization of the manganese complex. This makes the recombination reaction strongly activated despite the large driving force (Delta-G degrees = 1.07 eV). Thus, the intrinsic properties of the manganese complex are favorable for creating a long-lived charge separation in the "Marcus normal region" also when the charge separated state energy is high.

  • 103.
    Boschloo, Gerrit
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Hagfeldt, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Photoinduced absorption spectroscopy of dye-sensitized nanostructured TiO22003In: Chemical Physics Letters, Vol. 370, p. 381-386Article in journal (Refereed)
  • 104.
    Boschloo, Gerrit
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Hagfeldt, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Spectroelectrochemistry of nanostructured NiO2001In: JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1089-5647, Vol. 105, no 15, p. 3039-3044Article in journal (Refereed)
    Abstract [en]

    Transparent nanostructured NiO electrodes have been prepared by heating Ni(OH)(2) sol-gel films at a temperature of 300-320 degreesC. Nanostructured NiO (bunsenite) behaves as a p-type semiconductor and has an indirect band gap of 3.55 eV. It shows a stro

  • 105.
    Boschloo, Gerrit
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Lindström, Henrik
    Magnusson, Eva
    Holmberg, Anna
    Hagfeldt, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Optimization of dye-sensitized solar cells prepared by compression method2002In: Journal of Photochemistry and Photobiology A: Chemistry, Vol. 148, p. 11-15Article in journal (Refereed)
  • 106.
    Brändas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    The reduced partitioning procedure revisited2005In: Molecular Physics, Vol. 103, no 15-16, p. 2073-2080Article in journal (Refereed)
    Abstract [en]

    A review. The present article reports on the inherent connections between perturbation and variation theories known as the Reduced Partitioning Procedure. The topic formed the basis for the PhD thesis of Rodney J. Bartlett. In this work he analyzed the interrelations between current (at the time) perturbation and variational theories, with particular ref. to the Lanczos algorithm, the Krylov vectors, Hankel determinants as well as inferences from the Pade-Stieltjes moment problem and assocd. Lippman-Schwinger-type principles. Numerical computations for small mol. systems displayed rapid convergence, in excellent agreement with the deduced optimal properties of the method.

  • 107.
    Burnside, S
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Winkel, S
    Brooks, K
    Shklover, V
    Gratzel, M
    Hinsch, A
    Kinderman, R
    Bradbury, C
    Hagfeldt, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Pettersson, H
    Deposition and characterization of screen-printed porous multi-layer thick film structures from semiconducting and conducting nanomaterials for use in photovoltaic devices2000In: JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, ISSN 0957-4522, Vol. 11, no 4, p. 355-362Article in journal (Refereed)
    Abstract [en]

    Three-layer structures of thick (> 5 mu m) films of nanosized titanium dioxide, zirconium dioxide, and carbon have been screen-printed on a semi-production level for use in photosensitized photovoltaic devices. The films have been characterized using scan

  • 108.
    Butorin, S. M
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Guo, J. –H
    Wassdahl, N
    Bray, G
    Glans, P
    Wiell, T
    Duda,
    Tunable excitation x-ray fluorescence spectroscopy in phase analysis of high-Tc superconductors1994In: J. Phys. Condens Matter 6, no 6, p. 9267-9274Article in journal (Refereed)
  • 109.
    Butorin, S. M
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Guo, J. –H
    Wassdahl, N
    Bray, G
    Glans, P
    Wiell, T
    Duda,
    Tunable excitation x-ray fluorescence spectroscopy in phase analysis of high-Tc superconductors1994In: J. Phys. Condens Matter 6, no 6, p. 9267-9274Article in journal (Refereed)
  • 110.
    Butorin, S. M
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Guo, J. –H
    Wassdahl, N
    Bray, G
    Glans, P
    Wiell, T
    Duda,
    Tunable excitation x-ray fluorescence spectroscopy in phase analysis of high-Tc superconductors1994In: J. Phys. Condens Matter 6, no 6, p. 9267-9274Article in journal (Refereed)
  • 111.
    Carlsson, Jörgen
    et al.
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Medicine, Department of Oncology, Radiology and Clinical Immunology.
    Bohl Kullberg, Erika
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Medicine, Department of Oncology, Radiology and Clinical Immunology. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Capala, Jacek
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Medicine, Department of Oncology, Radiology and Clinical Immunology.
    Sjöberg, Stefan
    Edwards, Katarina
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Gedda, Lars
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Medicine, Department of Oncology, Radiology and Clinical Immunology.
    Ligand liposomes and boron neutron capture therapy2003In: Journal of Neuro-Oncology, Vol. 62, p. 47-Article in journal (Refereed)
  • 112. Chaignon, Frederique
    et al.
    Torroba, Javier
    Blart, Errol
    Borgström, Magnus
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Physics, Department of Physics and Materials Science, Chemical Physics.
    Hammarström, Leif
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Physics, Department of Physics and Materials Science, Chemical Physics.
    Odobel, Fabrice
    Distance-independent photoinduced energy transfer over 1.1 to 2.3 nm in ruthenium tris-bipyridine-fullerene assemblies2005In: New Journal of Chemistry, Vol. 29, no 10, p. 1272-1284Article in journal (Refereed)
  • 113. Chaignona, Frédérique
    et al.
    Torrobaa, Javier
    Blart, Errol
    Borgström, Magnus
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Hammarström, Leif
    Odobel, Fabrice
    Distance-independent Photoinduced Energy Transfer Over 1.1 to 2.3 nm in Ruthenium-tris-bipyridine-Fullerene Assemblies2005In: New Journal of Chemistry, ISSN 1144-0546, Vol. 29, p. 1272-1284Article in journal (Refereed)
  • 114.
    Chen, Feng
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Xie, Yinde
    He, Jianjun
    Zhao, Jincai
    Photo-Fenton degradation of dye in methanolic solution under both UV and visible irradiation2001In: Journal of Photochemistry and Photobiology A: Chemistry, no 138, p. 139-146Article in journal (Refereed)
  • 115. Chiu, Gigi N C
    et al.
    Abraham, Sheela A
    Ickenstein, Ludger M
    Ng, Rebecca
    Karlsson, Göran
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Edwards, Katarina
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Wasan, Ellen K
    Bally, Marcel B
    Encapsulation of doxorubicin into thermosensitive liposomes via complexation with the transition metal manganese.2005In: J Control Release, ISSN 0168-3659, Vol. 104, no 2, p. 271-288Article in journal (Refereed)
  • 116. Croce, Vania
    et al.
    Cosgrove, Terence
    Dreiss, Cécile A
    Maitland, Geoff
    Hughes, Trevor
    Karlsson, Göran
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Impacting the length of wormlike micelles using mixed surfactant systems.2004In: Langmuir, ISSN 0743-7463, Vol. 20, no 19, p. 7984-90Article in journal (Refereed)
  • 117.
    Croce, Vania
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Cosgrove, Terence
    Maitland, Geoff
    Huges, Trevor
    Karlsson, Göran
    Rheology, Cryogenic Transmission Electron Spectroscopy, and Small-Angle Neutron Scattering of Highly Viscoelastic Wormlike Micellar Solutions2003In: Langmuir, Vol. 19, p. 8536-8541Article in journal (Refereed)
  • 118.
    Davey, TW
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Warr, GG
    Almgren, M
    Asakawa, T
    Self-assembly of hydrocarbon and fluorocarbon surfactants and their mixtures at the mica-solution interface2001In: LANGMUIR, ISSN 0743-7463, Vol. 17, no 17, p. 5283-5287Article in journal (Refereed)
    Abstract [en]

    The adsorbed layer structure of tetradecylpyridinium, hexadecylpyridinium, heptadecafluorodecylpyridinium, and tetradecyltriethylammonium chloride and their mixtures on mica has been determined by AFM imaging. In addition, the composition of the mixed ads

  • 119.
    Davidsson, J
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Hansson, T
    Mukhtar, E
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Ultrafast multiphoton ionization dynamics and control of NaK molecules1998In: JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, Vol. 109, no 24, p. 10740-10753Article in journal (Other scientific)
    Abstract [en]

    The multiphoton ionization dynamics of NaK molecules is investigated experimentally using one-color pump-probe femtosecond spectroscopy at 795 nm and intermediate laser field strengths (about 10 GW/cm(2)). Both NaK+ and Na+ ions are detected as a function

  • 120.
    Davidsson, Jan
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Poulsen, Jens
    Cammarata, Marco
    Georgiou, Panayiotis
    Wouts, Remco
    Katona, Gergely
    Jacobson, Frida
    Plech, Anton
    Wulff, Michael
    Nyman, Gunnar
    Neutze, Richard
    Structural Determination of a Transient Isomer of CH2I2 by Picosecond X-Ray Diffraction.2005In: Phys Rev Lett, ISSN 0031-9007, Vol. 94, no 24, p. 245503-Article in journal (Refereed)
  • 121.
    de Vries, J.G
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Scholtens, B.J.R.
    Maes, I.
    Grätzel, S.
    Winkel, S.
    Burnside, S.
    Wolf, A.Hinsch
    Kroon, J.M.
    Ahlse, M.
    Tjerneld, F.
    Ferrero, G.
    Bruno, E.
    Hagfeldt, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Bradbury, C.
    Carlsson, P.
    Pettersson, H.
    Verspeek-Rip, C.-M.
    Enniga, I.C.
    Negative Ames-test of cis-di(thiocyanato)-N, N´-bis(4,4´-dicarboxy-2,2´-bipyridine)Ru(II), the sentisizer dye of the nanocrystalline TiO2 solar cell2000In: Solar Energy Materials & Solar Cells, no 60, p. 43-49Article in journal (Refereed)
  • 122. Dos Santos, N.
    et al.
    Cox, K. A.
    McKenzie, C. A.
    van Baarda, E.
    Gallagher, B. C.
    Karlsson, G.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Edwards, K.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Mayer, L. D.
    Allen, C.
    Bally, M. B.
    Ph gradient loading of anthracyclines into cholesterol-free liposomes: Enhancing drug loading rates through use of ethanol2004In: Journal of Investigative Medicine, Vol. 52, no 1, p. S158-S158Article in journal (Refereed)
  • 123. Dos Santos, Nancy
    et al.
    Cox, Kelly A
    McKenzie, Cheryl A
    van Baarda, Floris
    Gallagher, Ryan C
    Karlsson, Göran
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Edwards, Katarina
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Mayer, Lawrence D
    Allen, Christine
    Bally, Marcel B
    pH gradient loading of anthracyclines into cholesterol-free liposomes: enhancing drug loading rates through use of ethanol.2004In: Biochim Biophys Acta, ISSN 0006-3002, Vol. 1661, no 1, p. 47-60Article in journal (Refereed)
  • 124. Dos Santos, Nancy
    et al.
    Waterhouse, Dawn
    Masin, Dana
    Tardi, Paul
    Karlsson, Göran
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Edwards, Katarina
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Bally, Marcel
    Substantial increases in idarubicin plasma concentration by liposome encapsulation mediates improved antitumor activity.2005In: J Control Release, ISSN 0168-3659, Vol. 105, no 1-2, p. 89-105Article in journal (Refereed)
  • 125.
    Draeger, C
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Bottcher, C
    Messerschmidt, C
    Schulz, A
    Ruhlmann, L
    Siggel, U
    Hammarstrom, L
    Berglund-Baudin, H
    Fuhrhop, JH
    Isolable and fluorescent mesoscopic micelles made of an amphiphilic derivative of tris-bipyridyl ruthenium hexafluorophosphate2000In: LANGMUIR, ISSN 0743-7463, Vol. 16, no 5, p. 2068-2077Article in journal (Refereed)
    Abstract [en]

    Bis(2,2'-bipyridyl)(dioctadecyl-2-[2,2'-dipyridylmethylene] malonate) ruthenium(II) dihexafluorophosphate has been synthesized and was converted to an amphiphilic distearyl ester, 2b. Light-induced charge transfer from ruthenium to the pyridyl ligands occ

  • 126.
    Durbeej, Bo
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Quantum Chemical Studies of Protein-Bound Chromophores, UV-Light Induced DNA Damages, and Lignin Formation2004Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Quantum chemical methods have been used to provide a better understanding of the photochemistry of astaxanthin and phytochromobilin; the photoenzymic repair of UV-light induced DNA damages; and the formation of lignin.

    The carotenoid astaxanthin (AXT) is responsible for the colouration of lobster shell. In solution, the electronic absorption spectra of AXT peak in the 470-490 nm region, corresponding to an orange-red colouration. Upon binding to the lobster-shell protein-complex α-crustacyanin, the absorption maximum is shifted to 632 nm, yielding a slate-blue colouration. Herein, the structural origin of this bathochromic shift is investigated on the basis of recent experimental work.

    The tetrapyrrole phytochromobilin (PΦB) underlies the photoactivation of the plant photoreceptor phytochrome. Upon absorption of 660-nm light, PΦB isomerizes from a C15-Z,syn configuration (in the inactive form of the protein) to C15-E,anti (in the active form). In this work, a reaction mechanism for this isomerization is proposed.

    DNA photolyases are enzymes that repair DNA damages resulting from far-UV-light induced [2+2] cycloaddition reactions involving pyrimidine nucleobases. The catalytic activity of these enzymes is initiated by near-UV and visible light, and is governed by electron transfer processes between a catalytic cofactor of the enzyme and the DNA lesions. Herein, an explanation for the experimental observation that the repair of cyclobutane pyrimidine dimers (CPD) – the major type of lesion – proceeds by electron transfer from the enzyme to the dimer is presented. Furthermore, the formation of CPD is studied.

    Lignin is formed by dehydrogenative polymerization of hydroxycinnamyl alcohols. A detailed understanding of the polymerization mechanism and the factors controlling the outcome of the polymerization is, however, largely missing. Quantum chemical calculations on the initial dimerization step have been performed in order to gain some insight into these issues.

    List of papers
    1. On the bathochromic shift of the absorption by astaxanthin in crustacyanin: a quantum chemical study
    Open this publication in new window or tab >>On the bathochromic shift of the absorption by astaxanthin in crustacyanin: a quantum chemical study
    2003 In: Chemical Physics Letters, ISSN 0009-2614, Vol. 375, no 1-2, p. 30-38Article in journal (Refereed) Published
    Identifiers
    urn:nbn:se:uu:diva-92091 (URN)
    Available from: 2004-09-03 Created: 2004-09-03Bibliographically approved
    2. Conformational dependence of the electronic absorption by astaxanthin and its implications for the bathochromic shift in crustacyanin
    Open this publication in new window or tab >>Conformational dependence of the electronic absorption by astaxanthin and its implications for the bathochromic shift in crustacyanin
    2004 In: Physical Chemistry Chemical Physics, ISSN 1463-9076, Vol. 6, p. 4190-4198Article in journal (Refereed) Published
    Identifiers
    urn:nbn:se:uu:diva-92092 (URN)
    Available from: 2004-09-03 Created: 2004-09-03Bibliographically approved
    3. Phytochromobilin C15-Z,syn to C15-E,anti isomerization - concerted or stepwise?
    Open this publication in new window or tab >>Phytochromobilin C15-Z,syn to C15-E,anti isomerization - concerted or stepwise?
    Article in journal (Refereed) Submitted
    Identifiers
    urn:nbn:se:uu:diva-92093 (URN)
    Available from: 2004-09-03 Created: 2004-09-03Bibliographically approved
    4. Thermodynamics of the photoenzymic repair mechanism studied by density functional theory
    Open this publication in new window or tab >>Thermodynamics of the photoenzymic repair mechanism studied by density functional theory
    2000 In: Journal of the American Chemical Society, ISSN 0002-7863, Vol. 122, no 41, p. 10126-10132Article in journal (Refereed) Published
    Identifiers
    urn:nbn:se:uu:diva-92094 (URN)
    Available from: 2004-09-03 Created: 2004-09-03Bibliographically approved
    5. On the formation of cyclobutane pyrimidine dimers in UV-irradiated DNA: why are thymines more reactive?
    Open this publication in new window or tab >>On the formation of cyclobutane pyrimidine dimers in UV-irradiated DNA: why are thymines more reactive?
    2003 In: Photochemistry and Photobiology, ISSN 0031-8655, Vol. 78, no 2, p. 159-167Article in journal (Refereed) Published
    Identifiers
    urn:nbn:se:uu:diva-92095 (URN)
    Available from: 2004-09-03 Created: 2004-09-03Bibliographically approved
    6. Electron-transfer induced repair of 6-4 photoproducts in DNA: A computational study
    Open this publication in new window or tab >>Electron-transfer induced repair of 6-4 photoproducts in DNA: A computational study
    2007 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 111, no 12, p. 2351-2361Article in journal (Refereed) Published
    Abstract [en]

    The mechanism employed by DNA photolyase to repair 6-4 photoproducts in UV-damaged DNA is explored by means of quantum chemical calculations. Considering the repair of both oxetane and azetidine lesions, it is demonstrated that reduction as well as oxidation enables a reversion reaction by creating anionic or cationic radicals that readily fragment into monomeric pyrimidines. However, on the basis of calculated reaction energies indicating that electron transfer from the enzyme to the lesion is a much more favorable process than electron transfer in the opposite direction, it is suggested that the photoenzymic repair can only occur by way of an anionic mechanism. Furthermore, it is shown that reduction of the oxetane facilitates a mechanism involving cleavage of the C−O bond followed by cleavage of the C−C bond, whereas reductive fragmentation of the azetidine may proceed with either of the intermonomeric C−N and C−C bonds cleaved as the first step. From calculations on neutral azetidine radicals, a significant increase in the free-energy barrier for the initial fragmentation step upon protonation of the carbonylic oxygens is predicted. This effect can be attributed to protonation serving to stabilize reactant complexes more than transition structures.

    National Category
    Chemical Sciences
    Identifiers
    urn:nbn:se:uu:diva-92096 (URN)10.1021/jp0676383 (DOI)000245083600013 ()17388321 (PubMedID)
    Available from: 2004-09-03 Created: 2004-09-03 Last updated: 2017-12-14Bibliographically approved
    7. A density functional theory study of coniferyl alcohol intermonomeric linkages in lignin - three-dimensional structures, stabilities and the thermodynamic control hypothesis
    Open this publication in new window or tab >>A density functional theory study of coniferyl alcohol intermonomeric linkages in lignin - three-dimensional structures, stabilities and the thermodynamic control hypothesis
    2003 In: Holzforschung, ISSN 0018-3830, Vol. 57, no 2, p. 150-164Article in journal (Refereed) Published
    Identifiers
    urn:nbn:se:uu:diva-92097 (URN)
    Available from: 2004-09-03 Created: 2004-09-03Bibliographically approved
    8. Spin distribution in dehydrogenated coniferyl alcohol and associated dilignol radicals
    Open this publication in new window or tab >>Spin distribution in dehydrogenated coniferyl alcohol and associated dilignol radicals
    2003 In: Holzforschung, ISSN 0018-3830, Vol. 57, no 1, p. 59-61Article in journal (Refereed) Published
    Identifiers
    urn:nbn:se:uu:diva-92098 (URN)
    Available from: 2004-09-03 Created: 2004-09-03Bibliographically approved
    9. Formation of β-O-4 lignin models - a theoretical study
    Open this publication in new window or tab >>Formation of β-O-4 lignin models - a theoretical study
    2003 In: Holzforschung, ISSN 0018-3830, Vol. 57, no 5, p. 466-478Article in journal (Refereed) Published
    Identifiers
    urn:nbn:se:uu:diva-92099 (URN)
    Available from: 2004-09-03 Created: 2004-09-03Bibliographically approved
  • 127.
    Durbeej, Bo
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Borg, Anders
    Eriksson, Leif
    Phytochromobilin C15-Z,syn to C15-E,anti isomerization - concerted or stepwise?Article in journal (Refereed)
  • 128.
    Durbeej, Bo
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Eriksson, Leif
    A density functional theory study of coniferyl alcohol intermonomeric linkages in lignin - three-dimensional structures, stabilities and the thermodynamic control hypothesis2003In: Holzforschung, ISSN 0018-3830, Vol. 57, no 2, p. 150-164Article in journal (Refereed)
  • 129.
    Durbeej, Bo
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Eriksson, Leif
    Conformational dependence of the electronic absorption by astaxanthin and its implications for the bathochromic shift in crustacyanin2004In: Physical Chemistry Chemical Physics, ISSN 1463-9076, Vol. 6, p. 4190-4198Article in journal (Refereed)
  • 130.
    Durbeej, Bo
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Eriksson, Leif
    Formation of β-O-4 lignin models - a theoretical study2003In: Holzforschung, ISSN 0018-3830, Vol. 57, no 5, p. 466-478Article in journal (Refereed)
  • 131.
    Durbeej, Bo
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Eriksson, Leif
    On the bathochromic shift of the absorption by astaxanthin in crustacyanin: a quantum chemical study2003In: Chemical Physics Letters, ISSN 0009-2614, Vol. 375, no 1-2, p. 30-38Article in journal (Refereed)
  • 132.
    Durbeej, Bo
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Eriksson, Leif
    On the formation of cyclobutane pyrimidine dimers in UV-irradiated DNA: why are thymines more reactive?2003In: Photochemistry and Photobiology, ISSN 0031-8655, Vol. 78, no 2, p. 159-167Article in journal (Refereed)
  • 133.
    Durbeej, Bo
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Eriksson, Leif
    Spin distribution in dehydrogenated coniferyl alcohol and associated dilignol radicals2003In: Holzforschung, ISSN 0018-3830, Vol. 57, no 1, p. 59-61Article in journal (Refereed)
  • 134.
    Durbeej, Bo
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Eriksson, Leif
    Thermodynamics of the photoenzymic repair mechanism studied by density functional theory2000In: Journal of the American Chemical Society, ISSN 0002-7863, Vol. 122, no 41, p. 10126-10132Article in journal (Refereed)
  • 135.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    On the Size and Shape of Polymers and Polymer Complexes: A Computational and Light Scattering Study2002Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Detailed characterization of size and shape of polymers, and development of methods to elucidate the mechanisms behind shape transitions are central issues in this thesis. In particular we characterize grafted polymer chains under confinement in terms of the chain entanglement complexity and mean molecular size. Confinement of polymers into small regions can drastically affect the structural and mechanical properties, and make these systems convenient for a large number of applications, including the design of lubricants, coatings, and various biotechnical applications.

    Using Monte Carlo simulations with a model including both persistence length and intramolecular non-bonded interaction, we find two regimes of polymer behaviour: i) soft mushrooms, where confinement successively flattens the chains with accompanying change in the folding complexity, and ii) hard mushrooms where the compact structures appear to resist confinement and the only way to reorganize the entanglements is by flattening under strong confinement. We also show that a simultaneous use of mean molecular size and chain entanglement complexity renders the possibility to create configurational "phase" diagrams for a wide range of polymers. We have further introduced a new descriptor of folding complexity, the path-space ratio, ζα which captures essential features of molecular shape beyond those conveyed by mean size and asphericity.

    This thesis also contains results of light scattering measurements on supramolecular complexes formed when mixing an adamantane end-capped star polymer with a β-cyclodextrin polymer. The specific interactions result in an interplay between the association of the end-caps and a strong inclusion interaction between adamantane and β-cyclodextrin.

  • 136.
    Edvinsson, Tomas
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Arteca, Gustavo A.
    Elvingson, Christer
    Path-Space Ratio as a Molecular Shape Descriptor of Polymer Conformation2003In: Journal of Chemical Information and Computer Science, Vol. 43, p. 126-133Article in journal (Refereed)
  • 137.
    Edvinsson, Tomas
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Elvingson, Christer
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Arteca, Gustavo
    Effect of compression on the molecular shape of polymer mushrooms with variable stiffness2002In: Journal of chemical physics, Vol. 116, p. 9510-Article in journal (Refereed)
  • 138.
    Edvinsson, Tomas
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Elvingson, Christer
    Gustavo, Arteca
    Variations in molecular compactness and chain entanglement during the compression of grafted polymers2000In: MACROMOLECULAR THEORY AND SIMULATIONS, ISSN 1022-1344, Vol. 9, no 7, p. 398-406Article in journal (Refereed)
    Abstract [en]

    Characterizing the effect of geometrical confinement on mean polymer shape is an important step towards understanding and controlling molecular behaviour at interfaces. In this work, we study the configurational transitions and molecular shape changes tha

  • 139.
    Edvinsson, Tomas
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Råsmark, Per Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Elvingson, Christer
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Cluster identification and percolation analysis using a recursive algorithm1999In: Molecular Simulation, ISSN 0892-7022, E-ISSN 1029-0435, Vol. 23, no 3, p. 169-190Article in journal (Refereed)
    Abstract [en]

    A recursive algorithm for sampling properties of physical clusters such as size distribution andpercolation is presented. The approach can be applied to any system with periodic boundaryconditions, given a spatial definition of a cluster. We also introduce some modifications in thealgorithm that increases the efficiency considerably if one is only interested in percolationanalysis. The algorithm is implemented in Fortran 90 and is compared with a number ofiterative algorithms. The recursive cluster identification algorithm is somewhat slower than theiterative methods at low volume fraction but is at least as fast at high densities. The percolationanalysis, however, is considerably faster using recursion, for all systems studied. We also notethat the CPU time using recursion is independent on the static allocation of arrays, whereas theiterative method strongly depends on the size of the initially allocated arrays.

  • 140.
    Edwards, Katarina
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Silvander, Mats
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Karlsson, Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Aggregate Structure in Dilute Aqueous Dispersions of Oleic Acid/Sodium Oleate and Oleic Acid/Sodium Oleate/Egg Phosphatidylcholine1995In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 11, no 7, p. 2429-2434Article in journal (Refereed)
    Abstract [en]

    Cryo-transmission electron microscopy was used to investigate the aggregate structure in dilute aqueous samples of oleic acid, as a function of pH. At pH 10.7, where the fatty acid is almost completely deprotonated, the micrographs show spherical or cylindrical micelles depending on the concentration. Upon a decrease of the pH to values just above 9, formation of unilamellar vesicles is induced. With decreasing pH the vesicles show an increasing tendency to aggregate. At pH between 8 and 7, large clusters of aggregated vesicles coexist with dispersed nonlamellar, presumably inverted hexagonal structures. Further decrease in pH results in a complete transition into nonlamellar liquid-crystalline structures and finally to the formation of oil droplets. Addition of high concentrations of oleic acid to small unilamellar lecithin vesicles induces, at pH 7.4 and lower, clustering and formation of particles with nonlamellar structure. At high pH, on the other hand, oleic acid acts like a conventional cationic surfactant. With increasing fatty acid: lipid molar ratio both significant vesicle growth and finally lipid solubilization into mixed micelles are observed.

  • 141.
    Edwards, M O M
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry I. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Electronics.
    Andersson, M
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry I. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Electronics.
    Gruszecki, T
    Pettersson, H
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry I. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Electronics.
    Thunman, Robert
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics.
    Thuraisingham, G
    Vestling, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics.
    Hagfeldt, A
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry I. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Electronics.
    Charge-discharge kinetics of electric-paint displays2004In: Journal of Electroanalytical Chemistry, ISSN 0022-0728, E-ISSN 1873-2569, Vol. 565, no 2, p. 175-184Article in journal (Refereed)
  • 142.
    Edwards, MOM
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Boschloo, Gerrit
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Gruszecki, T
    Pettersson, H
    Sohlberg, R
    Hagfeldt, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    'Electric-paint displays' with carbon counter electrodes2001In: ELECTROCHIMICA ACTA, ISSN 0013-4686, Vol. 46, no 13-14, p. 2187-2193Article in journal (Refereed)
    Abstract [en]

    'Electric-paint displays' are electrochromic displays with dyed nanostructured metal-oxide electrodes, e.g. viologen-derivatized nanostructured titanium dioxide electrodes. Such displays are particularly promising for applications with low switch frequenc

  • 143.
    Edwards, M.O.M.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Gruszecki, T.
    Pettersson, H.
    Thuraisingham, G.
    Hagfeldt, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    A semi-empirical model for the charging and discharging of electric-paint displays2002In: Electrochemical Communications, Vol. 4, p. 963-967Article in journal (Refereed)
  • 144. El Jastimi, R
    et al.
    Edwards, K
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Lafleur, M
    Characterization of permeability and morphological perturbations induced by nisin on phosphatidylcholine membranes.1999In: Biophys J, ISSN 0006-3495, Vol. 77, no 2, p. 842-52Article in journal (Refereed)
  • 145.
    Elmgren, Maja
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Hedin, Anna
    Uppsala University, University Administration.
    Thelander, Kerstin
    Uppsala University, Disciplinary Domain of Humanities and Social Sciences, Faculty of Languages, Department of Scandinavian Languages.
    Och plötsligt var jag studierektor: En belysning av studierektorsrollen och dess möjligheter.2000Report (Other academic)
  • 146. Encinas, S.
    et al.
    Climent, M. J.
    Gil, S.
    Abrahamsson, U. O.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Davidsson, J.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Physical Chemistry I.
    Miranda, M.A.
    Singlet excited-state interactions in naphthalene-thymine dyads2004In: Chemphyschem, Vol. 5, no 11, p. 1704-Article in journal (Refereed)
  • 147.
    Encinas, Susana
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Flamigni, Lucia
    Barigelletti, Francesco
    Constable, Edwin C.
    Housecroft, Catherine E.
    Schofield, Emma R.
    Figgemeier, Egbert
    Fenske, Dieter
    Neuburger, Markus
    Vos, Johannes G.
    Zenhder, Margareta
    Electronic Energy Transfer and Collection in Luminescent Molecular Rods Containing Ruthenium(II) and Osmium(II) 2,2':6',2''-Terpyridine Complexes Linked by Thiophene-2,5-diyl Spacers2002In: Chemistry - A European Journal, Vol. 8, no 1, p. 137-150Article in journal (Refereed)
  • 148.
    Enoksson, Bertil
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
    Enoksson, Elisabeth
    Crystals in Honey - Following the Crystallization Process2000In: Bee Culture, no 1, p. 23-25Article in journal (Other scientific)
  • 149.
    Ericsson, Marie
    et al.
    Centre for Quantum Computation, DAMTP, University of Cambridge, UK.
    Kult, David
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Sjöqvist, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Åberg, Johan
    Centre for Quantum Computation, DAMTP, Cambridge, UK.
    Nodal free geometric phases: concept and application to geometric quantum computation2008In: Physics Letters A, ISSN 0375-9601, E-ISSN 1873-2429, Vol. 372, no 5, p. 596-599Article in journal (Refereed)
    Abstract [en]

    Nodal free geometric phases are the eigenvalues of the final member of a parallel transporting family of unitary operators. These phases are gauge invariant, always well defined, and can be measured interferometrically. Nodal free geometric phases can be used to construct various types of quantum phase gates.

  • 150.
    Ericsson, Marie
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Sjöqvist, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
    Dlaczego kot Schrödingera laduje na czterech lapach2001In: Delta, ISSN 0137-3005, no 11, p. 1-Article in journal (Other (popular science, discussion, etc.))
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