Now showing items 1-20 of 444

    • 1H, 13C, 15N resonance assignment of the apo form of the small, chitin-active lytic polysaccharide monooxygenase JdLPMO10A from Jonesia denitrificans 

      Christensen, Idd Andrea; Eijsink, Vincent; Aachmann, Finn Lillelund; Courtade, Gaston (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-11-19)
      The lytic polysaccharide monooxygenase <i>Jd</i>LPMO10A is the N-terminal domain of the multimodular protein Jd1381. The isolated <i>Jd</i>LPMO10A domain is one of the smallest chitin-active lytic polysaccharide monooxygenases known to date with a size of only 15.5 kDa. <i>Jd</i>LPMO10A is a copper-dependent oxidative enzyme that depolymerizes chitin by hydroxylating the C1 carbon in the glycosidic ...
    • 2-Chloro-2-phenylethylammonium chloride 

      Lejon, Tore Sigvard; Ingebrigtsen, Truls Erik; Hansen, Lars Kr (Journal article; Tidsskriftartikkel; Peer reviewed, 2006)
    • 3,4-Dihydroquinoxalin-2-ones: recent advances in synthesis and bioactivities 

      Kristoffersen, Tone; Hansen, Jørn H. (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-26)
      A summary of recent synthesis approaches to 3,4-dihydroquinoxaline-2-ones is discussed herein along with highlights of biological activity. The synthetic approaches include access to enantiopure heterocycles from chiral pool amino acids via coupling/cyclization, Michael addition/cyclization cascades, 3,3-disubstituted systems from multicomponent couplings, Bargellini reaction or photochemical ...
    • 3-(Acetylamino)benzoic acid 

      Hansen, Lars Kr; Perlovich, German; Bauer-Brandl, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2007)
    • (3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-2-phenyl-4,6-methano-1,3,2-benzodioxaborole 

      Lejon, Tore; Gozhina, Olga Vladimirovna; Khrustalev, Victor N. (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)
      The molecule of the title compound, C16H21BO2, comprises a chiral fused tricyclic system containing five-membered (1,3,2-dioxaborolane), six-membered (cyclohexane) and four-membered (cyclobutane) rings. The 1,3,2-dioxaborolane ring is almost planar (r.m.s. deviation = 0.035 Å), and the syn H and Me substituents at this ring are in an eclipsed conformation. The cyclohexane and cyclobutane rings adopt ...
    • 4-Hydroxybenzamide 

      Hansen, Lars Kr; Perlovich, German; Bauer-Brandl, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2007)
    • 7-Azathieno[2,3-c] cinnoline 

      Hansen, Lars Kr; Stockmann, V; Fiksdahl, A (Journal article; Tidsskriftartikkel; Peer reviewed, 2007)
    • 7-azathieno[3,2-c]cinnoline 

      Stockmann, V; Hansen, Lars Kr; Fiksdahl, A (Journal article; Tidsskriftartikkel; Peer reviewed, 2007)
    • Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W 

      Ruud, Kenneth; Demissie, Taye Beyene; Jaszunski, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
    • Ab initio studies of two pyrimidine derivatives as possible photo-switch systems 

      Csehi, András; Woywod, Clemens Joachim; Halász, Gábor J.; Vibok, Agnes (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The six lowest lying electronic singlet states of 8-(pyrimidine-2-yl)quinolin-ol and 2-(4-nitropyrimidine-2- yl)ethenol have been studied theoretically using the complete active space self-consistent-field (CASSCF) and Møller-Plesset second-order perturbation theory (MP2) methods. Both molecules can be viewed as consisting of a frame and a crane component. As a possible mechanism for the excited-state ...
    • Ab initio wavefunctions in bioinorganic chemistry : more than a succes d'estime? 

      Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2011)
      Dedicated to the memory of Björn Roos (1937–2010), one of the fathers of modern multiconfigurational quantum chemistry, who also cared deeply about chemical applications, and a fun and inspiring friend to countless theoretically oriented chemists.
    • Absolute NMR shielding scales and nuclear spin–rotation constants in 175LuX and 197AuX (X= 19F, 35Cl, 79Br and 127I) 

      Demissie, Taye Beyene; Jaszuński, Michal; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-10-28)
      We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in 175LuX and 197AuX (X = 19F, 35Cl, 79Br, 127I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. ...
    • Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials 

      Morello, Glenn Robert (Journal article; Tidsskriftartikkel, 2017-05-02)
      Accurate prediction of triplet excitation energies for transition metal complexes has proven to be a difficult task when confronted with a variety of metal centers and ligand types. Specifically, phosphorescent transition metal light emitters, typically based on iridium or platinum, often give calculated results of varying accuracy when compared to experimentally determined T1 emission values. ...
    • Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory 

      Konecny, Lukas; Vicha, Jan; Komorovsky, Stanislav; Ruud, Kenneth; Repisky, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-12-27)
      The simulation of X-ray absorption spectra requires both scalar and spin–orbit (SO) relativistic effects to be taken into account, particularly near L- and M-edges where the SO splitting of core p and d orbitals dominates. Four-component Dirac–Coulomb Hamiltonian-based linear damped response time-dependent density functional theory (4c-DR-TDDFT) calculates spectra directly for a selected frequency ...
    • An Acylation-Finkelstein Approach to Radioiodination of Bioactives: The Role of Amide Group Anchimeric Assistance 

      Fjellaksel, Richard; Dugalic, Damir; Demissie, Taye Beyene; Riss, Patrick; Hjelstuen, Ole Kristian; Sundset, Rune; Hansen, Jørn H (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-02-28)
      Herein, we report a straightforward sequential acylation‐Finkelstein approach to achieve iodination of amine containing bioactives. The utility was demonstrated by successful radiolabelling with <sup>123</sup>I in high radiochemical yield. Moreover, microwave‐assisted Finkelstein reaction can be employed to enhance conversion and reaction rates to obtain the desired iodides. The method is of interest ...
    • Adaptive order polynomial algorithm in a multi-wavelet representation scheme 

      Durdek, Antoine Pacifique Romain; Jensen, Stig Rune; Juselius, Jonas; Wind, Peter; Flå, Tor; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
    • Aldol condensations on a 3-alkylidene-2,5-diketopiperazine - synthesis of two marine natural products 

      Fairhurst, Magnus John E.; Muhammad, Zeeshan; Haug, Bengt Erik; Bayer, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-06)
      The synthesis of two marine natural products containing a 3-alkylidene-6-arylidene-2,5-diketopiperazine scaffold by employing two consecutive aldol condensations starting with 1,4-diacetyl-2,5-diketopiperazine is reported. The target compounds contain a phenol or an imidazole group as aryl substituents, respectively, and suitable conditions for the aldol condensation of 1-acyl-3-alkylidene-2,5-dik ...
    • All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions 

      Kadek, Marius; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-05-03)
      We present the first full-potential method that solves the fully relativistic four-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method treats one-, two-, and three-dimensional periodic systems on an equal footing, and allows for a seamless transition to the methodology commonly used in studies ...
    • The alternative sigma factor RpoQ regulates colony morphology, biofilm formation and motility in the fish pathogen Aliivibrio salmonicida 

      Khider, Miriam; Willassen, Nils Peder; Hansen, Hilde (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-09-12)
      <i>Background</i>: Quorum sensing (QS) is a cell-to cell communication system that bacteria use to synchronize activities as a group. LitR, the master regulator of QS in <i>Aliivibrio salmonicida</i>, was recently shown to regulate activities such as motility, rugosity and biofilm formation in a temperature dependent manner. LitR was also found to be a positive regulator of <i>rpoQ</i>. RpoQ ...
    • Amphiphilic Rhenium-Oxo Corroles as a New Class of Sensitizers for Photodynamic Therapy 

      Einrem, Rune F.; Alemayehu, Abraham; Borisov, Sergey M.; Ghosh, Abhik; Gederaas, Odrun Arna (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-04-27)
      A set of rhenium(V)-oxo <i>meso</i>-triarylcorroles bearing ester and carboxylic acid functionalities were synthesized with a view to determining their potential for photodynamic therapy. Toward this end, we measured their near-IR phosphorescence and their ability to sensitize singlet oxygen formation. The two esters studied, Re<sup>V</sup>O 5,10,15-tris(<i>meta</i>-carbomethoxyphenyl)corrole and ...