Now showing items 139-158 of 247

    • Land-allocation and clan-formation in modern residential developments in Oman 

      Heim, Bernhard; Joosten, Marc; Richthofen, Aurel V; Rupp, Florian (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-09-20)
      Abstract Afordable housing with fair and transparent land-allocation measures is a challenge for many countries. The Sultanate of Oman solves this issue by means of land-allocation lotteries in which male and female citizens can participate in order to win a parcel of a new housing area. Besides supporting those in fnancial need the lottery aims to mix the separate tribes of Oman and thus contribute ...
    • Ligand noninnocence in FeNO corroles: insights from β-octabromocorrole complexes 

      Norheim, Hans-Kristian; Capar, Jan; Einrem, Rune; Gagnon, Kevin J.; Beavers, Christine; Vazquez-Lima, Hugo; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-11-30)
      The first FeNO octabromocorroles have been synthesized including four β-octabromo-meso-tris(p-X-phenyl)corrole derivatives Fe[Br8TpXPC](NO) (X = CF3, H, CH3, OCH3) and the β-octabromo-meso-tris(pentafluorophenyl)corrole complex, Fe[Br8TPFPC](NO). The last complex, which proved amenable to single-crystal X-ray structure determination, exhibits the geometry parameters: Fe–N(O) 1.643(8) Å, N–O 1.158(9) ...
    • Linear scaling Coulomb interaction in the multiwavelet basis, a parallel implementation 

      Jensen, Stig Rune; Juselius, Jonas; Durdek, Antoine Pacifique Romain; Flå, Tor; Wind, Peter; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-08-27)
      We present a parallel and linear scaling implementation of the calculation of the electrostatic potential arising from an arbitrary charge distribution. Our approach is making use of the multi-resolution basis of multiwavelets. The potential is obtained as the direct solution of the Poisson equation in its Green’s function integral form. In the multiwavelet basis, the formally non local ...
    • Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling 

      Novotný, Jan; Vícha, Jan; Bora, Pankaj L.; Repisky, Michal; Straka, Michal; Komorovsky, Stanislav; Marek, Radek (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-07-06)
      Relativistic effects significantly affect various spectroscopic properties of compounds containing heavy elements. Particularly in Nuclear Magnetic Resonance (NMR) spectroscopy, the heavy atoms strongly influence the NMR shielding constants of neighboring light atoms. In this account we analyze paramagnetic contributions to NMR shielding constants and their modulation by relativistic spin–orbit ...
    • Lipopolysaccharide O-Antigen Prevents Phagocytosis of Vibrio anguillarum by Rainbow Trout (Oncorhynchus mykiss) Skin Epithelial Cells 

      Lindell, Kristoffer; Fahlgren, Anna; Hjerde, Erik; Willassen, Nils Peder; Fällman, Maria; Milton, Debra L (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)
      Colonization of host tissues is a first step taken by many pathogens during the initial stages of infection. Despite the impact of bacterial disease on wild and farmed fish, only a few direct studies have characterized bacterial factors required for colonization of fish tissues. In this study, using live-cell and confocal microscopy, rainbow trout skin epithelial cells, the main structural component ...
    • MabCent: Arctic marine bioprospecting in Norway 

      Svenson, Johan (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The deep waters surrounding the coastline of the northern parts of Norway represent an exciting biotope for marine exploration. Dark and cold Arctic water generates a hostile environment where the ability to adapt is crucial to survival. These waters are nonetheless bountiful and a diverse plethora of marine organisms thrive in these extreme conditions, many with the help of specialised ...
    • Magnetic Diversity in Heteroisocorroles: Aromatic Pathways in 10-Heteroatom-Substituted Isocorroles 

      Foroutan-Nejad, Cina; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-11-21)
      A recent study on magnetically induced currents in 10-isocorrole derivatives indicated that both the free-base and metal-complexed forms of the unsubstituted macrocycle are homoaromatic. Furthermore, depending on the substituents at the 10-position, the aromatic character was found to swing between substantially homoaromatic to substantially antihomoaromatic. Heteroisocorroles, in which the saturated ...
    • 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 chimera for traditional approaches) reliably and consistently by fixing the desired precision ε. We present our multiwavelet implementation of the linear response formalism, applied ...
    • The MAR databases: development and implementation of databases specific for marine metagenomics 

      Klemetsen, Terje; Raknes, Inge A.; Fu, Juan; Agafonov, Alexander; Balasundaram, Sudhagar V.; Tartari, Giacomo; Robertsen, Espen; Willassen, Nils Peder (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-11-02)
      We introduce the marine databases; <i>MarRef, MarDB</i> and <i>MarCat</i> (https://mmp.sfb.uit.no/databases/), which are publicly available resources that promote marine research and innovation. These data resources, which have been implemented in the Marine Metagenomics Portal (MMP) (https://mmp.sfb.uit.no/), are collections of richly annotated and manually curated contextual (metadata) and sequence ...
    • Metallo-β-lactamase inhibitors by bioisosteric replacement: preparation, activity and binding 

      Skagseth, Susann; Akhter, Sundus; Paulsen, Marianne H; Muhammad, Zeeshan; Samuelsen, Ørjan; Leiros, Hanna-Kirsti S.; Bayer, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-14)
      Bacterial resistance is compromising the use of β-lactam antibiotics including carbapenems. The main resistance mechanism against β-lactams is hydrolysis of the β-lactam ring mediated by serine- or metallo-β-lactamases (MBLs). Although several inhibitors of MBLs have been reported, none has been developed into a clinically useful inhibitor. Mercaptocarboxylic acids are among the most prominent ...
    • Methyl 5-nitro-2-(phenylamino)pyridine-4-carboxylate 

      Hansen, Lars Kr; Tjosas, F; Tjosås, Freddy; Fiksdahl, A (Journal article; Tidsskriftartikkel; Peer reviewed, 2006)
    • The Methylococcus capsulatus (Bath) secreted protein, MopE*, binds both reduced and oxidized copper. 

      Ve, Thomas; Mathisen, Karina; Helland, Ronny; Karlsen, Odd Andre; Fjellbirkeland, Anne; Røhr, Åsmund Kjendseth; Andersson, K. Kristoffer; Pedersen, Rolf B.; Lillehaug, Johan R.; Jensen, Harald B (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)
      Under copper limiting growth conditions the methanotrophic bacterium Methylococcus capsulatus (Bath) secrets essentially only one protein, MopE*, to the medium. MopE* is a copper-binding protein whose structure has been determined by X-ray crystallography. The structure of MopE* revealed a unique high affinity copper binding site consisting of two histidine imidazoles and one kynurenine, the latter ...
    • MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry 

      Olsen, Jógvan Magnus Haugaard; Bolnykh, Viacheslav; Meloni, Simone; Ippoliti, Emiliano; Bircher, Martin Peter; Carloni, Paolo; Rothlisberger, Ursula (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-04-18)
      We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through the use of MPI intercommunicators. This allows exploiting the existing parallelization strategies used by the coupled programs while maintaining a ...
    • Modeled deposition of nitrogen and sulfur in Europe estimated by 14 air quality model systems: evaluation, effects of changes in emissions and implications for habitat protection 

      Vivanco, Marta García; Theobald, Mark R.; García-Gómez, Héctor; Garrido, Juan Luis; Prank, Marje; Aas, Wenche; Adani, Mario; Aluyz, Ummugulsum; Andersson, Camilla; Bellasio, Roberto; Bessagnet, Bertrand; Bianconi, Fabio; Bieser, Johannes; Brandt, Jørgen; Briganti, Gino; Cappelletti, Andrea; Curci, Gabriele; Christensen, Jesper H.; Colette, Augustin; Couvidat, Florian; Cuvelier, Cornelis; D'Isidoro, Massimo; Flemming, Johannes; Fraser, Andrea; Geels, Camilla; Hansen, Kaj M.; Hogrefe, Christian; Im, Ulas; Jorba, Oriol; Kitwiroon, Nutthida; Manders, Astrid; Mircea, Mihaela; Otero, Noelia; Pay, Maria-Teresa; Pozzoli, Luca; Solazzo, Efisio; Tsyro, Svetlana; Unal, Alper; Wind, Peter; Galmarini, Stefano (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-07-17)
      <p>The evaluation and intercomparison of air quality models is key to reducing model errors and uncertainty. The projects AQMEII3 and EURODELTA-Trends, in the framework of the Task Force on Hemispheric Transport of Air Pollutants and the Task Force on Measurements and Modelling, respectively (both task forces under the UNECE Convention on the Long Range Transport of Air Pollution, LTRAP), have brought ...
    • Molecular Characterization of Cold Adaptation of Membrane Proteins in the Vibrionaceae Core-Genome 

      Kahlke, Tim; Thorvaldsen, Steinar (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)
      Cold-adaptation strategies have been studied in multiple psychrophilic organisms, especially for psychrophilic enzymes. Decreased enzyme activity caused by low temperatures as well as a higher viscosity of the aqueous environment require certain adaptations to the metabolic machinery of the cell. In addition to this, low temperature has deleterious effects on the lipid bilayer of bacterial membranes ...
    • A molecular phylogeny of wood-borers (Teredinidae) from Japanese Tsunami Marine Debris 

      Treneman, Nancy C.; Borges, Luisa M. S.; Shipway, Reuben; Raupach, Michael J.; Altermark, Bjørn; Carlton, James T. (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-02)
      The family Teredinidae (shipworms) contains 70-plus species of boring bivalves specialized to live in and digest wood. Traditional means of species identification and taxonomy of this group encounter numerous challenges, often compounded by the diverse and dynamic nature of shipworm ecology and distribution. Modern integrative taxonomic methods are shedding new light on this complex group, from ...
    • Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone 

      List, Nanna Holmgaard; Beerepoot, Maarten T. P.; Olsen, Jógvan Magnus Haugaard; Gao, Bin; Ruud, Kenneth; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-01-21)
      We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density ...
    • A multi-model comparison of meteorological drivers of surface ozone over Europe 

      Otero, Noelia; Sillmann, Jana; Mar, Kathleen; Rust, Henning W.; Solberg, Sverre; Andersson, Camilla; Engardt, Magnuz; Bergström, Robert; Bessagnet, Bertrand; Colette, Augustin; Couvidat, Florian; Cuvelier, Cornelius; Tsyro, Svetlana; Fagerli, Hilde; Schaap, Martijn; Manders, Astrid; Mircea, Mihaela; Briganti, Gino; Cappelletti, Andrea; Adani, Mario; D'Isidoro, Massimo; Pay, María Teresa; Theobald, Mark; Vivanco, Marta G.; Wind, Peter Ariaan; Ojha, Narendra; Raffort, Valentin; Butler, Tim (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-08-24)
      The implementation of European emission abatement strategies has led to a significant reduction in the emissions of ozone precursors during the last decade. Ground-level ozone is also influenced by meteorological factors such as temperature, which exhibit interannual variability and are expected to change in the future. The impacts of climate change on air quality are usually investigated through ...
    • A multi-model study of impacts of climate change on surface ozone in Europe 

      Langner, J.; Engardt, M.; Baklanov, A.; Christensen, J. H.; Gauss, Michael; Geels, Camila; Hedegaard, G.B.; Nuterman, R.; Simpson, D.; Soares, J; Sofiev, M; Wind, Peter; Zakey, A. (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)
      The impact of climate change on surface ozone over Europe was studied using four offline regional chemistry transport models (CTMs) and one online regional integrated climate-chemistry model (CCM), driven by the same global projection of future climate under the SRES A1B scenario. Anthropogenic emissions of ozone precursors from RCP4.5 for year 2000 were used for simulations of both present and ...
    • Multivariate methods for evaluating the efficiency of electrodialytic removal of heavy metals from polluted harbour sediments 

      Pedersen, Kristine Bondo; Kirkelund, Gunvor M.; Ottosen, Lisbeth M.; Jensen, Pernille E.; Lejon, Tore (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-02-11)
      Chemometrics was used to develop a multivariate model based on 46 previously reported electrodialytic remediation experiments (EDR) of five different harbour sediments. The model predicted final concentrations of Cd, Cu, Pb and Zn as a function of current density, remediation time, stirring rate, dry/wet sediment, cell set-up as well as sediment properties. Evaluation of the model showed that ...