Now showing items 21-40 of 253

    • Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: The first dipole hyperpolarizability of retinal and related molecules 

      Gao, Bin; Ringholm, Magnus; Bast, Radovan; Ruud, Kenneth; Thorvaldsen, Andreas johan; Jaszuński, Michał (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-01-09)
      We present a general approach for the analytic calculation of pure vibrational contributions to the molecular (hyper)polarizabilities at the density-functional level of theory. The analytic approach allows us to study large molecules, and we apply the new code to the study of the first dipole hyperpolarizabilities of retinal and related molecules. We investigate the importance of electron ...
    • Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory 

      Jagau, TC; Gauss, J; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and ...
    • Anomalous dispersion analysis of inhibitor flexibility : a case study of the kinase inhibitor H-89 

      Pflug, Alexander; Johnson, Kenneth; Engh, Richard Alan (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)
      With its ability to show the interactions between drug-target proteins and small-molecule ligands, X-ray crystallography is an essential tool in drug-discovery programmes. However, its usefulness can be limited by crystallization artifacts or by the data resolution, and in particular when assumptions of unimodal binding (and isotropic motion) do not apply. Discrepancies between the modelled crystal ...
    • Anomalous phosphorescence from an organometallic white-light phosphor 

      Paul, Lopa; Chakrabarti, Swapan; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-09-25)
      We report theoretical results on the possible violation of Kasha’s rule in the phosphorescence process of (acetylacetonato)bis(1-methyl-2-phenylimidazole)iridium(III), and show that the anomalous emission from both the T1 and T2 states is key to its white-light phosphorescence. This analysis is supported by the calculated Boltzmann-averaged phosphorescence lifetime of 2.21 μs, estimated including ...
    • Antibiotikaresistent - hva nå? 

      Leiros, Hanna-Kirsti S. (Conference object; Konferansebidrag, 2010-09-02)
    • Antimicrobial activity of amphipathic α,α-disubstituted β-amino amide derivatives against ESBL–CARBA producing multi-resistant bacteria; effect of halogenation, lipophilicity and cationic character 

      Paulsen, Marianne Hagensen; Ausbacher, Dominik; Bayer, Annette; Engqvist, Magnus; Hansen, Terkel; Haug, Tor; Anderssen, Trude; Andersen, Jeanette Hammer; Sollid, Johanna U. Ericson; Strøm, Morten B. (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-09-06)
      The rapid emergence and spread of multi-resistant bacteria have created an urgent need for new antimicrobial agents. We report here a series of amphipathic α,α-disubstituted β-amino amide derivatives with activity against 30 multi-resistant clinical isolates of Gram-positive and Gram-negative bacteria, including isolates with extended spectrum β-lactamase – carbapenemase (ESBL-CARBA) production. A ...
    • Application of Silicon-Initiated Water Splitting for the Reduction of Organic Substrates 

      Gevorgyan, Ashot; Mkrtchyan, Satenik; Grigoryan, Tatevik; Iaroshenko, Viktor O (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-04-06)
      The use of water as a donor for hydrogen suitable for the reduction of several important classes of organic compounds is described. It is found that the reductive water splitting can be promoted by several metalloids among which silicon shows the best efficiency. The developed methodologies were applied for the reduction of nitro compounds, N‐oxides, sulfoxides, alkenes, alkynes, hydrodehalogenation ...
    • ASM Microbe 2016 

      Lund, Bjarte Aarmo (Journal article; Tidsskriftartikkel, 2016-09-12)
    • The autoinducer synthases LuxI and AinS are responsible for temperature-dependent AHL production in the fish pathogen Aliivibrio salmonicida 

      Hansen, Hilde; Purohit, Amit Anand; Leiros, Hanna-Kirsti S.; Johansen, Jostein; Kellermann, Stefanie J.; Bjelland, Ane Mohn; Willassen, Nils Peder (Journal article; Tidsskriftartikkel, 2015-03-24)
      Background: Quorum sensing (QS) is a cell-to-cell communication system used by bacteria to regulate activities such as virulence, bioluminescence and biofilm formation. The most common QS signals in Gram-negative bacteria are N-acyl-homoserine lactones (AHLs). Aliivibrio salmonicida is the etiological agent of cold water vibriosis in Atlantic salmon, a disease which occurs mainly during seasons ...
    • 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 solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use ...
    • Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths 

      Beerepoot, Maarten; Alam, MD Mehboob; Bednarska, Joanna; Bartkowiak, Wojciech; Ruud, Kenneth; Zaleśny, Robert (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-05-31)
      The present work investigates the performance of exchange–correlation functionals in the prediction of two-photon absorption (2PA) strengths. For this purpose, we considered six common functionals used for studying 2PA processes and tested these on six organoboron chelates. The set consisted of two semilocal (PBE and BLYP), two hybrid (B3LYP and PBE0), and two range-separated (LC-BLYP and CAM-B3LYP) ...
    • Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP 

      Beerepoot, Maarten T. P.; Friese, Daniel Henrik; List, Nanna Holmgaard; Kongsted, Jacob; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-06-25)
      We investigate the performance of CC2 and TDDFT/CAM-B3LYP for the calculation of two-photon absorption (TPA) strengths and cross sections and contrast our results to a recent coupled cluster equation-of-motion (EOM-EE-CCSD) benchmark study [K. D. Nanda and A. I. Krylov, J. Chem. Phys., 2015, 142, 064118]. In particular, we investigate whether CC2 TPA strengths are significantly overestimated compared ...
    • 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 possible applications in biotechnology. Homologous enzymes are predicted in the genomes of several bacteria, however these have been much less studied than their fungal counterparts. ...
    • Biochemical characterization of ParI, an orphan C5-DNA methyltransferase from Psychrobacter arcticus 273-4 

      Grgic, Miriam; Williamson, Adele Kim; Bjerga, Gro Elin Kjæreng; Altermark, Bjørn; Leiros, Ingar (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-05-25)
      <p>Cytosine-specific DNA methyltransferases are important enzymes in most living organisms. In prokaryotes, most DNA methyltransferases are members of the type II restriction-modification system where they methylate host DNA, thereby protecting it from digestion by the accompanying restriction endonucleases. DNA methyltransferases can also act as solitary enzymes having important roles in controlling ...
    • Bioprospecting around Arctic islands: Marine bacteria as rich source of biocatalysts 

      De Santi, Concetta; Altermark, Bjørn; de Pascale, Donatella; Willassen, Nils Peder (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-12-11)
      We have investigated the biotechnological potential of Arctic marine bacteria for their ability to produce a broad spectrum of cold-active enzymes. Marine bacteria exhibiting these features are of great interest for both fundamental research and industrial applications. Macrobiota water and sediment samples have been collected during 2010 and 2011expeditions around the Lofoten and Svalbard islands. ...
    • 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 for their respective violet and blue–violet colors. According to the calculations, the visible absorption is clearly attributable to a single transition from a ligand-based HOMO ...
    • Caesium Fluoride-Mediated Hydrocarboxylation of Alkenes and Allenes: Scope and Mechanistic Insights 

      Gevorgyan, Ashot; Obst, Marc; Guttormsen, Yngve; Maseras, Feliu; Hopmann, Kathrin Helen; Bayer, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-09-11)
      A caesium fluoride-mediated hydrocarboxylation of olefins is disclosed that does not rely on precious transition metal catalysts and ligands. The reaction occurs at atmospheric pressures of CO<sub>2</sub> in the presence of 9-BBN as a stoichiometric reductant. Stilbenes, β-substituted styrenes and allenes could be carboxylated in good yields. The developed methodology can be used for preparation of ...
    • Caffeine supplementation does not affect match activities and fatigue resistance during match play in young football players 

      Pettersen, Svein Arne; Krustrup, Peter; Bendiksen, Mads; Randers, Morten B.; Brito, Joao; Bangsbo, Jens; Yun, Jin; Mohr, Magni (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-10-30)
      The study examined the effect of caffeine supplementation on match activities and development of fatigue during a football match. In a randomised, double-blind cross-over design, two experimental football games separated by 7 days were organised between the junior teams of two professional football clubs (17.6 ± 1.1 years (±s), 71.7 ± 6.9 kg, 13.9% ± 5.0% body fat). The players ingested either a ...
    • Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks 

      Cherry, Peter J.; Komorovsky, Stanislav; Malkin, Vladimir G.; Malkina, Olga L. (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-06-08)
      Approaches and programs for calculations of the EPR g-tensor in the framework of the two- and four-component methods are still very rare. There are three main reasons for this: the wider community's unawareness of the importance of second- and higher order spin–orbit effects on the g-tensor, the methodological problems associated with performing such calculations and the lack of understanding of ...
    • Carbon-carbon bonds with CO2: Insights from computational studies 

      Obst, Marc Ferry; Pavlovic, Ljiljana; Hopmann, Kathrin Helen (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-02-17)
      In this mini-review, we provide an overview of recent computational studies on homogeneous transition metal-catalyzed carbon-carbon bond formation with CO2. We cover substitution and addition reactions involving different metals (mainly Ni, Rh, Cu) and substrates (alkanes, alkenes, alkynes, arenes) with focus on the mechanistic details. The CO2 insertion step is generally found to be rate-limiting. ...