Nye registreringer

  • One‐Pot Synthesis of a bis‐Pocket Corrole through a 14‐fold Bromination Reaction 

    Norheim, Hans-Kristian; Schneider, Christian; Gagnon, Kevin J.; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-14)
    A one-pot protocol, effecting 14-fold bromination with elemental bromine, has afforded copper beta-octabromo-meso-tris(2,6-dibromo-3,5-dimethoxyphenyl)corrole, a new bis-pocket metallocorrole. The Cu complex underwent ...
  • The Dalton quantum chemistry program system 

    Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonja; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf Egil; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stine; Høyvik, Ida Marie; Iozzi, Maria Francesca; Jansik, Brannislav; Jensen, Hans-Jørgen Aa.; Jonsson, Dan Johan; Jørgensen, Poul; Kauczor, Johanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf Heilemann; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas Bondo; Provasi, Patricio F.; Reine, Simen Sommerfelt; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; Sanchez de Meras, Alfredo; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn Hykkerud; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Ågren, Hans (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-05)
    Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self-consistent-field, Møller–Plesset, configuration-interaction, and ...
  • A Dihydride Mechanism Can Explain the Intriguing Substrate Selectivity of Iron-PNP-Mediated Hydrogenation 

    Hopmann, Kathrin Helen; Morello, Glenn Robert (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-07-24)
    Iron-PNP pincer complexes are efficient catalysts for the hydrogenation of aldehydes and ketones. A variety of hydrogenation mechanisms have been proposed for these systems, but there appears to be no clear consensus ...
  • Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties 

    Beerepoot, Maarten; Steindal, Arnfinn Hykkerud; List, Nanna Holmgaard; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard (Journal article; Tidsskriftartikkel, 2016-03-03)
    We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic ...
  • The Blue–Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effect 

    Conradie, Jeanet; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-12-22)
    Two-component relativistic time-dependent density functional theory calculations with spin-orbit coupling predict yellow and orange–red absorption for BiPh5 and BiMe5, respectively, providing an excellent explanation ...
  • Pan genome and CRISPR analyses of the bacterial fish pathogen Moritella viscosa 

    Karlsen, Christian; Hjerde, Erik; Klemetsen, Terje; Willassen, Nils Peder (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-20)
    Background: Winter-ulcer Moritella viscosa infections continue to be a significant burden in Atlantic salmon (Salmo salar L.) farming. M. viscosa comprises two main clusters that differ in genetic variation and phenotypes ...
  • The origin dependence of the material constants: the permittivity and the inverse permeability 

    Anelli, Marco; Jonsson, Dan Johan; Fliegl, Heike; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-05-26)
    New derivations of origin-independent expressions for the electric permittivity are presented, starting either from the response function of the current density that defines the absorption coefficient, or from the ...
  • Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation 

    Di Remigio, Roberto; Beerepoot, Maarten; Cornaton, Yann; Ringholm, Magnus; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-11-15)
    The study of high-order absorption properties of molecules is a field of growing importance. Quantumchemical studies can help design chromophores with desirable characteristics. Given that most experiments are performed ...
  • Visible-light photocatalytic double C–H Functionalization of indoles: a synergistic experimental and computational study 

    Erdenebileg, Uranbaatar; Demissie, Taye Beyene; Hansen, Jørn H (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-21)
    Herein is disclosed a novel visible-light photocatalytic double C–H functionalization of indoles. The reaction affords 2,3-difunctional- ized indoles in up to 84% yield, but the reaction rate depends strongly on electronic ...
  • Isolation and complete genome sequence of the thermophilic Geobacillus sp. 12AMOR1 from an Arctic deep-sea hydrothermal vent site 

    Wissuwa, Juliane; Stokke, Runar; Fedøy, Anita-Elin; Lian, Kjersti; Smalås, Arne O.; Steen, Ida Helene (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-02-24)
    Members of the genus Geobacillus have been isolated from a wide variety of habitats worldwide and are the subject for targeted enzyme utilization in various industrial applications. Here we report the isolation and complete ...
  • Characterization of a cold-active and salt tolerant esterase identified by functional screening of Arctic metagenomic libraries 

    De Santi, Concetta; Altermark, Bjørn; Pierechod, Marcin Miroslaw; Ambrosino, Luca; de Pascale, Donatella; Willassen, Nils Peder (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-01-19)
    Background: The use of metagenomics in enzyme discovery constitutes a powerful approach to access to genomes of unculturable community of microorganisms and isolate novel valuable biocatalysts for use in a wide range ...
  • The structure of the metallo-β-lactamase VIM-2 in complex with a triazolylthioacetamide inhibitor 

    Christopeit, Tony; Yang, Ke-Wu; Yang, Shao-Kang; Leiros, Hanna-Kirsti S. (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-11)
    The increasing number of pathogens expressing metallo-β-lactamases (MBLs), and in this way achieving resistance to β-lactam antibiotics, is a significant threat to global public health. A promising strategy to treat such ...
  • Demetalation of copper undecaarylcorroles: Molecular structures of a free-base undecaarylisocorrole and a gold undecaarylcorrole 

    Capar, Jan; Zonneveld, Job; Berg, Steffen; Isaksson, Johan; Gagnon, Kevin J.; Kolle, Ekaney Thomas; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-06-27)
    Copper undecaarylcorroles were found to undergo acid-induced demetalation with unusual ease under both reductive and nonreductive conditions. The resulting free-base undecaarylcorroles were found to be rather reactive, ...
  • Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts 

    Di Remigio, Roberto; Repisky, Michal; Komorovsky, Stanislav; Hrobárik, Peter; Frediani, Luca; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-01-01)
    The description of chemical phenomena in solution is as challenging as it is im- portant for the accurate calculation of molecular properties. Here, we present the implementation of the polarizable continuum model (PCM) ...
  • Indirect NMR spin-spin coupling constants in diatomic alkali halides 

    Jaszuński, Michał; Antušek, Andrej; Demissie, Taye Beyene; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-12-28)
    We report the Nuclear Magnetic Resonance (NMR) spin–spin coupling constants for diatomic alkali halides MX, where M = Li, Na, K, Rb, or Cs and X = F, Cl, Br, or I. The coupling constants are determined by supplementing the ...
  • Biochemical characterization of a family 15 carbohydrate esterase from a bacterial marine Arctic metagenome 

    De Santi, Concetta; Willassen, Nils Peder; Williamson, Adele Kim (Journal article; Tidsskriftartikkel; Peer reviewed, 2016)
    Background The glucuronoyl esterase enzymes of wood-degrading fungi (Carbohydrate Esterase family 15; CE15) form part of the hemicellulolytic and cellulolytic enzyme systems that break down plant biomass, and have ...
  • Interpreting the paramagnetic NMR spectra of potential Ru(III) metallodrugs: synergy between experiment and relativistic DFT calculations 

    Novotný, Jan; Sojka, Martin; Komorovsky, Stanislav; Nečas, Marek; Marek, Radek (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-06-16)
    Ruthenium-based compounds are potential candidates for use as anticancer metallodrugs. The central ruthenium atom can be in the oxidation state +2 (e.g., RAPTA, RAED) or +3 (e.g., NAMI, KP). In this study we focus on ...
  • Electronic structure of small surfactants: a continuum solvation study 

    Mozgawa, Krzysztof; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-07-18)
    The e ect of surfaces and interfaces on the structure and properties of molecules is of a great interest in a number of biological and technological applications. Nevertheless, such an investigation is extremely ...
  • A Decade of Biochemical and Structural Studies of the DNA Repair Machinery of Deinococcus radiodurans: Major Findings, Functional and Mechanistic Insight and Challenges 

    Timmins, Joanna; Moe, Elin (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-04-27)
    The Deinococcus radiodurans bacterium is extremely resistant to ionising radiation and desiccation and can withstand a 200-fold higher radiation dose than most other bacteria with no loss of viability. The mechanisms behind ...
  • Magnetic properties with multiwavelets and DFT: The complete basis set limit achieved 

    Jensen, Stig Rune; Flå, Tor; Jonsson, Dan Johan; Monstad, Rune Sørland; Ruud, Kenneth; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-04-11)
    Multiwavelets are emerging as an attractive alternative to traditional basis sets such as Gaussian-type orbitals and plane waves. One of their distinctive properties is the ability to reach the basis set limit (often a ...

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