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A novel method for the synthesis of quinolones. Total synthesis of Norfloxacin. Restricted Access
Peeters, Sara (Master thesis / Masteroppgave, 2018)
Quinolones are a class of synthetic compounds that are used as antibacterial agents since their discovery in the 1960s. Their chemical synthesis has mostly been based on ring-closing reactions, for instance the Gould-Jacobs ...
Low temperature methanol synthesis catalyzed by copper nanoparticles 
Ahoba-Sam, Christian; Olsbye, Unni; Jens, Klaus-Joachim (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
A one pot catalytic system which involves Cu and an alkoxide co-catalyst has been used for methanol (MeOH) synthesis at low temperature. Up to about 92% syngas conversion per pass and more than 90% selectivity to MeOH (the ...
A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase 
Sommer, Theis; Bjerregaard-Andersen, Kaare; Uribe, Lalita; Etzerodt, Michael; Diezemann, Gregor; Gauss, Jürgen; Cascella, Michele; Morth, Jens Preben (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
The catalytic mechanism of the cyclic amidohydrolase isatin hydrolase depends on a catalytically active manganese in the substrate-binding pocket. The Mn2+ ion is bound by a motif also present in other metal dependent ...
Cyclometalated Ruthenium(II) Complexes and their Incorporation into the Metal-Organic Framework UiO-67 for Photocatalytic CO2 Reduction 
Thoresen, Eirik Mydske (Doctoral thesis / Doktoravhandling, 2018)
Two of the biggest challenges for the world today are the global warming, partly resulting from the increased CO2 emissions, and the need of new energy sources due to an increasing world population and the necessary ...
Diels-Alder reactions in synthesis and method development: Development of a synthetic pathway to decalin terpenoids and evaluation of phosphordiamides as Diels-Alder catalysts 
Wåhlander, Jakob (Doctoral thesis / Doktoravhandling, 2018)
This thesis has got two parts within the common theme of Diels-Alder reactions. One part starts with the group of natural products called asmarines. These compounds, which were found in the red sea sponges, were believed ...
Treatment of Magnetic Fields in Density-Functional Theory 
Reimann, Sarah (Doctoral thesis / Doktoravhandling, 2018)
Magnetic properties are an important application area in quantum chemistry. However, for the most widely used method in electronic structure calculations, density-functional theory, it is still not understood how to ...
First in vivo evaluation of a potential SPECT brain radiotracer for the gonadotropin releasing hormone receptor 
Fjellaksel, Richard; Oteiza, Ana; Martin-Armas, Montserrat; Riss, Patrick J; Hjelstuen, Ole K; Kuttner, Samuel; Hansen, Jørn H; Sundset, Rune (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Objectives In vivo evaluations of a gonadotropin releasing hormone-receptor single photon emission computed tomography radiotracer for non-invasive detection of gonadotropin releasing homone-receptors in ...
Structural elucidation of Microcystins [DMAdda5]MC-LR and [DMAdda5]MC-LHar by Nuclear Magnetic Resonance spectroscopy 
Trovik, Kristian Wiedicke (Master thesis / Masteroppgave, 2018)
Development of efficient (radio)fluorination reactions of hypervalent iodinanes for synthesising electron rich [18F]-labelled fluoroarenes for imaging of N-methyl-D-aspartate receptors 
Jakobsson, Jimmy Erik (Doctoral thesis / Doktoravhandling, 2018)
Exploring selectivity and sensitivity for oxysterol measurements using liquid chromatography-mass spectrometry (LC-MS) 
Solheim, Stian Kjønnås (Master thesis / Masteroppgave, 2018)
Capillary poly(styrene-co-octadecene-co-divinylbenzene) monolithic trap columns for bioanalytical analysis 
Ben Hassine, Esma (Master thesis / Masteroppgave, 2018)
The increasing demand for faster and more efficient separations for biological samples have driven organic polymer-based monolithic columns back into the spotlight. The nature of the monolithic structure allows the use of ...
New Insights into Hydride Bonding, Dynamics, and Migration in La2LiHO3 Oxyhydride 
Fjellvåg, Øystein Slagtern; Armstrong, Jeff; Vajeeston, Ponniah; Sjåstad, Anja Olafsen (Journal article / Tidsskriftartikkel / SubmittedVersion, 2018)
Hydride anion-conducting oxyhydrides have recently emerged as a brand new class of ionic conductors. Here we shed a first light onto their local vibrations, bonding mechanisms, and anion migration properties using the ...
Metal alkyls programmed to generate metal alkylidenes by a-H abstraction: prognosis from NMR chemical shift 
Gordon, Christopher P.; Yamamoto, Keishi; Searles, Keith; Shirase, Satoru; Andersen, Richard A; Eisenstein, Odile; Copéret, Christophe (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Metal alkylidenes, which are key organometallic intermediates in reactions such as olefination or alkene and alkane metathesis, are typically generated from metal dialkyl compounds [M](CH2R)2 that show distinctively ...
Analysis of the Extended Coupled-Cluster Method in Quantum Chemistry 
Laestadius, Andre; Kvaal, Simen (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
The mathematical foundation of the so-called extended coupled-cluster method for the solution of the many-fermion Schrödinger equation is here developed. We prove an existence and uniqueness result, both in the full ...
Demonstrating that the nonorthogonal orbital optimized coupled cluster model converges to full configuration interaction 
Heilemann Myhre, Rolf (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant, resulting in errors when modelling properties like optical ...
Synthesis of fluorine-18 labelled radiotracers and their pre-clinical and clinical characterization 
Rafique, Waqas (Doctoral thesis / Doktoravhandling, 2018)
Positron emission tomography (PET) is one of the most sensitive in vivo imaging techniques available to clinicians and researchers. It helps in understanding the biological interactions and mechanism of various diseases ...
Tailoring Cu nanoparticle catalyst for methanol synthesis using the spinning disk reactor 
Ahoba-Sam, Christian; Boodhoo, Kamelia V.K.; Olsbye, Unni; Jens, Klaus-Joachim (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Cu nanoparticles are known to be very active for methanol (MeOH) synthesis at relatively low temperatures, such that smaller particle sizes yield better MeOH productivity. We aimed to control Cu nanoparticle (NP) size and ...
Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins 
Valiev, Rashid R.; Benkyi, Isaac; Konyshev, Yuri V.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
Magnetically induced current densities and ring-current pathways have been calculated at density functional theory (DFT) and second-order Møller–Plesset perturbation theory (MP2) levels of theory for a set of expanded ...
MgH2–CoO: a conversion-type composite electrode for LiBH4-based all-solid-state lithium ion batteries 
El-Kharbachi, Abdelouahab; Uesato, Hiroki; Kawai, Hironori; Wenner, Sigurd; Miyaoka, Hiroki; Sørby, Magnus Helgerud; Fjellvåg, Helmer; Ichikawa, Takayuki; Hauback, Bjørn (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Several studies have demonstrated that MgH2 is a promising conversion-type anode toward Li. A major obstacle is the reversible capacity during cycling. Electrochemical co-existence of a mixed metal hydride-oxide conversion ...
Bicycloaromaticity and Baird-type bicycloaromaticity of dithienothiophene-bridged [34]octaphyrins 
Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Aromatic properties of two recently synthesized dithienothiophene-bridged (DTT) [34]octaphyrins have been investigated by calculating magnetically induced current densities and vertical excitation energies. These intriguing ...
Computational Assessment of Relative Sites Stabilities and Site-Specific Adsorptive Properties of Titanium Silicalite-1 
Signorile, Matteo; Damin, Alessandro; Bonino, Francesca; Crocella, Valentina; Ricchiardi, Gabriele; Lamberti, Carlo; Bordiga, Silvia (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
Titanium Silicalite-1 (TS-1), because of its crystalline structure and its well-defined Ti sites, represents the prototype of a single site catalyst. According to this fundamental aspect and to the relevant role of TS-1 ...
Gas phase reactivity of methoxide and formate complexes of Mg(II). Hydride transfer and relationship to the water-gas shift reaction 
Gjermestad, Christian Sant (Master thesis / Masteroppgave, 2018)
Synthesis of 8-hydroxyphenanthridines employing Intramolecular Diels-Alder of Furan as the key step 
Serigstad, Halvard (Master thesis / Masteroppgave, 2018)
Abstract A synthetic strategy towards 8-hydroxyphenanthridines (6) was previously developed in our group, where intramolecular Diels-Alder of furan (IMDAF) was the key step. This was a continuation of a previous work as ...
Chemical tracer diffusion of Sr and Co in polycrystalline Ca-deficient CaMnO3-δ with CaMn2O4 precipitates 
Desissa, Temesgen D.; Kanas, Nikola; Singh, Sathya Prakash; Wiik, Kjell; Einarsrud, Mari-Ann; Norby, Truls Eivind (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
Diffusivity on the A- and B-site of polycrystalline perovskite CaMnO3-δ with Ca deficiency and spinel CaMn2O4 (marokite) as a secondary phase was studied using chemical tracers and secondary ion mass spectrometry (SIMS) ...
Struktur og magnetiske egenskaper til de perovskittliknende oksidene ACo0,5B0,5O3 (A = Y, La, Nd; B = Ti, Fe, Ni) 
Bakke, Ingrid Marie Bergh (Master thesis / Masteroppgave, 2018)
Study of non-fusion products in the 50Ti+249Cf reaction 
Di Nitto, A.; Khuyagbaatar, J.; Ackermann, Dieter; Andersson, L.-L.; Badura, E.; Block, Michael; Brand, Holger; Conrad, I.; Cox, D.M.; Düllmann, Christoph E.; Dvorak, J.; Eberhardt, Klaus; Ellison, P.A.; Esker, N.E.; Even, Julia; Fahlander, C.; Forsberg, Ulrika; Gates, Jacklyn M.; Golubev, P.; Gothe, O.; Gregorich, Kenneth E.; Hartmann, W.; Herzberg, R.D.; Hessberger, F.P.; Hoffmann, J.; Hollinger, R.; Hübner, A.; Jäger, Egon; Kindler, B.; Klein, S.; Kojouharov, I.; Kratz, Jens Volker; Krier, Jörgen; Kurz, Nikolaus; Lahiri, Susanta; Lommel, B.; Maiti, M.; Mändl, R.; Merchan, E.; Minami, S.; Mistry, A.K.; Mokry, C.; Nitsche, Heino; Omtvedt, Jon Petter; Pang, G.K.; Renisch, D.; Rudolph, Dirk; Runke, J.; Sarmiento, L.G.; Schädel, Matthias; Schaffner, H.; Schausten, Birgitta; Semchenkov, Andrey; Steiner, J.; Thörle-Pospiech, Petra; Trautmann, Norbert; Türler, Andreas; Uusitalo, J.; Ward, D.; Wegrzecki, M.; Wieczorek, P.; Wiehl, Norbert; Yakushev, Alexander; Yakusheva, V. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
The isotopic distribution of nuclei produced in the 50Ti + 249Cf reaction has been studied at the gas-filled recoil separator TASCA at GSI Darmstadt, which separates ions according to differences in magnetic rigidity. The ...
Hybrid particle-field model for conformational dynamics of peptide chains 
Bore, Sigbjørn Løland; Milano, Giuseppe; Cascella, Michele (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
We propose the first model of a polypeptide chain based on a hybrid-particle field approach. The intramolecular potential is built on a two-bead coarse grain mapping for each amino acid. We employ a combined potential for ...
Liposomes as a model system for the study of surface active peptides 
Bjørnestad, Victoria Ariel (Master thesis / Masteroppgave, 2018)
Med den økende forekomsten av multiresistente patogene organismer er det et stort behov for alternativer til de konvensjonelle antimikrobielle medisinene som finnes på markedet i dag. Antimikrobielle peptider (AMPer) er ...
Search for potential precursors for Si-atomic layer deposition- a quantum chemical study 
Vajeeston, Ponniah; Fjellvåg, Helmer; Nilsen, Ola (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
Thin film of silicon is an interesting material for many technological applications in electronic industry and in energy harvesting technologies, but requires a method for controlled growth of thin films. The purpose of ...
Nuclear magnetic resonance spectroscopy based metabolomics discovers biomarkers of glioblastoma drug response 
Hvinden, Ingvild Comfort (Master thesis / Masteroppgave, 2018)
Glioblastoma is the most common and aggressive form of brain cancer. Even with comprehensive treatment regimes, patients face an expected survival of only 15 months. Currently, methods for assessing treatment response are ...
Hybrid particle-field molecular dynamics simulations of charged amphiphiles in an aqueous environment 
Kolli, Hima Bindu; De Nicola, Antonio; Bore, Sigbjørn Løland; Schäfer, Ken; Diezemann, Gregor; Gauss, Jürgen; Kawakatsu, Toshihiro; Lu, Zhong-Yuan; Zhu, You-Liang; Milano, Giuseppe; Cascella, Michele (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
We develop and test specific coarse-grained models for charged amphiphilic systems such as palmitoyloleoylphosphatidylglycerol (POPG) lipid bilayer and sodium dodecyl sulfate (SDS) surfactant in an aqueous environment, to ...
Effect of Photo-Oxidation on Size, Structure and Biodegradability of Dissolved Natural Organic Matter 
Rajakumar, Janaki Gunaratnam (Master thesis / Masteroppgave, 2018)
Density-wave-function mapping in degenerate current-density-functional theory 
Laestadius, Andre; Tellgren, Erik (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant, resulting in errors when modelling properties like optical ...
Low concentrations of persistent organic pollutants (POPs) in air at Cape Verde 
Nøst, Therese Haugdahl; Halse, Anne Karine; Schlabach, Martin; Bäcklund, Are; Eckhardt, Sabine; Breivik, Knut (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Ambient air is a core medium for monitoring of persistent organic pollutants (POPs) under the Stockholm Convention and is used in studies of global transports of POPs and their atmospheric sources and source regions. Still, ...
Generalized Kohn-Sham iteration on Banach spaces 
Laestadius, Andre; Penz, Markus; Tellgren, Erik; Ruggenthaler, Michael; Kvaal, Simen; Helgaker, Trygve (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
A detailed account of the Kohn–Sham (KS) algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy–Lieb-type functional, ...
Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary Conditions 
Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
We present a generalization of the divide–expand–consolidate (DEC) framework for local coupled-cluster calculations to periodic systems and test it at the second-order Møller–Plesset (MP2) level of theory. For simple model ...
Procedures for trace determination of small aliphatic amines (SAAMS) in water using liquid chromatography and gas chromatography combined with mass spectrometry Restricted Access
Skytte Af Sätra, Jenny Marie (Master thesis / Masteroppgave, 2018)
Crystal structure of an L chain optimised 14F7 anti-ganglioside Fv suggests a unique tumour- specificity through an unusual H-chain CDR3 architecture 
Bjerregaard-Andersen, Kaare; Johannesen, Hedda; Abdel-Rahman, Noha Mansour Hassan; Heggelund, Julie Elisabeth; Hoås, Helene Mykland; Abraha, Fana; Bousquet, Paula; Høydahl, Lene Støkken; Burschowsky, Daniel; Rojas, Gertrudis; Oscarson, Stefan; Løset, Geir Åge; Krengel, Ute (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Targeted cancer immunotherapy offers increased efficacy concomitantly with reduced side effects. One antibody with promising clinical potential is 14F7, which specifically recognises the NeuGc GM3 ganglioside. This antigen ...
Self-assembly of alpha-tocopherol transfer protein nanoparticles: a patchy-protein model 
Peltzer, Raphael Mathias; Kolli, Hima Bindu; Stocker, Achim; Cascella, Michele (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
We describe the mechanism of self-aggregation of α-tocopherol transfer protein into a spherical nanocage employing Monte Carlo simulations. The protein is modeled by a patchy coarse-grained representation, where the ...
Earth-Abundant Electrocatalysts in Proton Exchange Membrane Electrolyzers 
Sun, Xinwei; Xu, Kaiqi; Fleischer, Christian; Liu, Xin; Grandcolas, Mathieu; Strandbakke, Ragnar; Bjørheim, Tor Svendsen; Norby, Truls Eivind; Chatzitakis, Athanasios Eleftherios (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
In order to adopt water electrolyzers as a main hydrogen production system, it is critical to develop inexpensive and earth-abundant catalysts. Currently, both half-reactions in water splitting depend heavily on noble metal ...
Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers 
Jaschonek, Stefan; Cascella, Michele; Gauss, Jurgen; Diezemann, Gregor; Milano, Giuseppe (Journal article / Tidsskriftartikkel / SubmittedVersion, 2018)
The capability of coarse-grained models based on the MARTINI mapping to reproduce the gel-liquid phase transition in saturated and unsaturated model lipids was investigated. We found that the model is able to reproduce a ...
Poly- and perfluoroalkyl substances (PFASs): from external exposure to human blood 
Poothong, Somrutai (Doctoral thesis / Doktoravhandling, 2018)
This thesis contributed to the field of human exposure to environmental pollutants called poly- and perfluoroalkyl substances (PFASs). Daily intakes of PFASs via ingestion, inhalation, and dermal absorption were estimated ...
Towards a Nested Exposure Model for organic contaminants (NEM) 
Breivik, Knut; MacLeod, Matthew; Wania, Frank; Eckhardt, Sabine (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Most environmental monitoring programs on organic contaminants, such as persistent organic pollutants (POPs), have a restricted explicit geographical scope, targeting a specific country or region. Such programs often aim ...
Estimating Source Region Influences on Black Carbon Abundance, Microphysics, and Radiative Effect Observed Over South Korea 
Lamb, Kara D.; Perring, Anne E.; Samset, Bjørn Hallvard; Peterson, Dave; Davis, Sean; Anderson, Bruce E.; Beyersdorf, Andreas; Blake, Donald R; Campuzano-Jost, Pedro; Corr, Chelsea A.; Diskin, Glenn S.; Kondo, Yutaka; Moteki, Nobuhiro; Nault, Benjamin A.; Oh, Jun; Park, Minsu; Pusede, Sally E.; Simpson, Isobel J.; Thornhill, Kenneth L.; Wisthaler, Armin; Schwarz, Joshua P. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
East Asia is the strongest global source region for anthropogenic black carbon (BC), the mostimportant light-absorbing aerosol contributing to direct radiative climate forcing. To provide extendedobservational constraints ...
Modeling NH4NO3 Over the San Joaquin Valley During the 2013 DISCOVER‐AQ Campaign 
Kelly, James T.; Parworth, Caroline L.; Zhang, Qi; Miller, David J.; Sun, Kang; Zondlo, Mark A.; Baker, Kirk R.; Wisthaler, Armin; Nowak, John B.; Pusede, Sally E.; Cohen, Ronald C.; Weinheimer, Andrew J.; Beyersdorf, Andreas J.; Tonnesen, Gail S; Bash, Jesse O.; Valin, Luke C.; Crawford, James H.; Fried, Alan; Walega, James G. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
The San Joaquin Valley (SJV) of California experiences high concentrations of particulate matterNH4NO3during episodes of meteorological stagnation in winter. A rich data set of observations related toNH4NO3formation was ...
Surface Forces Apparatus Measurements of Interactions between Rough and Reactive Calcite Surfaces 
Dziadkowiec, Joanna; Javadi, Shaghayegh; Bratvold, Jon E.; Nilsen, Ola; Røyne, Anja (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
nm-Range forces acting between calcite surfaces in water affect macroscopic properties of carbonate rocks and calcite-based granular materials and are significantly influenced by calcite surface recrystallization. We suggest ...
Determination of Molybdenum Species Evolution during Non‐Oxidative Dehydroaromatization of Methane and its Implications for Catalytic Performance 
Agote-Aran, Miren; Kroner, Anna B; Islam, Husn U; Slawinski, Wojciech Andrzej; Wragg, David; Lezcano-González, Inés; Beale, Andrew M. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Mo/H‐ZSM‐5 has been studied using a combination of operando X‐ray absorption spectroscopy and High Resolution Powder Diffraction in order to study the evolution of Mo species and their location within the zeolite pores. ...
Hydrophobic dipeptides: the final piece in the puzzle 
Görbitz, Carl Henrik (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
The crystal structure of L-valyl-L-leucine aceto­nitrile solvate presented here adds to 24 previously reported structures of dipeptides constructed from the five nonpolar amino acids L-alanine, L-valine, L-isoleucine, ...
NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d0 group 4 metal complexes 
Gordon, Christopher; Shirase, Satoru; Yamamoto, Keishi; Andersen, Richard A; Eisenstein, Odile; Copéret, Christophe (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
0metal-alkyl complexes (M = Ti, Zr, and Hf) show specific activity and selectivity in olefin polymerization and oligomerization depending on their ligand set and charge. Here, we show by a combined experimental and ...
A local tensor that unifies kinetic energy density and vorticity in density functional theory 
Sen, Sangita; Tellgren, Erik (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
We present a kinetic energy tensor that unifies a scalar kinetic energy density commonly used in meta-generalized gradient approximation functionals and the vorticity density that appears in paramagnetic current-density-functional ...
Non-perturbative calculation of orbital and spin effects in molecules subject to non-uniform magnetic fields 
Sen, Sangita; Tellgren, Erik (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
External non-uniform magnetic fields acting on molecules induce non-collinear spin densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the ...
Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements 
Sen, Sangita; Shee, Avijit; Mukherjee, Debashis (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, ...
High Zn/Al ratios enhance dehydrogenation vs hydrogen transfer reactions of Zn-ZSM-5 catalytic systems in methanol conversion to aromatics 
Pinilla-Herrero, Irene; Borfecchia, Elisa; Holzinger, Julian; Mentzel, Uffe V.; Joensen, Finn; Lomachenko, Kirill A.; Bordiga, Silvia; Lamberti, Carlo; Berlier, Gloria; Olsbye, Unni; Svelle, Stian; Skibsted, Jørgen; Beato, Pablo (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
Two series of Zn-ZSM-5 catalysts were prepared by ion exchanging two commercial zeolites with different Si/Al ratios (40 and 15) with increasing Zn loadings. The nature of the Zn sites in the zeolite was studied by ...
Deactivation of Zeolite Catalyst H-ZSM-5 during Conversion of Methanol to Gasoline: Operando Time- and Space-Resolved X-ray Diffraction 
Rojo-Gama, Daniel; Mentel, Lukasz; Kalantzopoulos, Georgios N.; Pappas, Dimitrios; Dovgaliuk, Iurii; Olsbye, Unni; Lillerud, Karl Petter; Beato, Pablo; Lundegaard, Lars Fahl; Wragg, David; Svelle, Stian (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
The deactivation of zeolite catalyst H-ZSM-5 by coking during the conversion of methanol to hydrocarbons was monitored by high-energy space- and time-resolved operando X-ray diffraction (XRD) . Space resolution was achieved ...
Liquid chromatography - Orbitrap mass spectrometry is a useful tool in untargeted metabolomics analysis of dried blood spots in clinical chemistry 
Sandås, Elise Mørk (Master thesis / Masteroppgave, 2018)
There is a need for comprehensive analysis of the dried blood spot (DBS) metabolome to study both new and known inborn errors of metabolism (IEM). The purpose of this study was to complete and evaluate an untargeted ...
Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes 
Wirz, Lukas Nico; Dimitrova, Maria; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist—a local property of the molecular frame—and the writhe—a global parameter, which represents the bending ...
Towards ultrafast liquid chromatography of 3’-phosphoadenosine-5’-phosphosulfate using zwitterionic hydrophilic interaction liquid chromatography-mass spectrometry 
Kular, Ramneet Kaur (Master thesis / Masteroppgave, 2018)
A theoretical and experimental benchmark study of core-excited states in nitrogen 
Heilemann Myhre, Rolf; Wolf, Thomas J.A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Marcus; Koch, Henrik (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different ...
Mechanistic insights into formic acid dehydrogenation promoted by Cu-amino based systems 
Correa, Andrea; Cascella, Michele; Scotti, Nicola; Zaccheria, Federica; Ravasio, Nicoletta; Psaro, Rinaldo (Journal article / Tidsskriftartikkel / SubmittedVersion, 2018)
A computational study on the molecular mechanism of formic acid dehydrogenation in the presence of Cu-amine complex has been carried out in order to shed light on the role of the amine in determining the catalyst activity. ...
First Rational Synthesis of Antiaromatic 5,15‐Dioxaporphyrin and Its β,β‐Linked Dimer Formation upon Oxidation 
Nishiyama, Akihide; Fukuda, Masaya; Mori, Shigeki; Furukawa, Ko; Fliegl, Heike; Furuta, Hiroyuki; Shimizu, Soji (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
5,15‐Dioxaporphyrin was synthesized for the first time by a nucleophilic aromatic substitution reaction of a nickel bis(α,α′‐dibromodipyrrin) complex with benzaldoxime, followed by an intramolecular annulation of the ...
Investigation of Absorbent Material for Dissolved Natural Organic Matter and Improvement of Biodegradation Studies for Dissolved Natural Organic Matter Characterization 
Holm, Kirstin Marie (Research report / Forskningsrapport / PublishedVersion; Peer reviewed, 2018)
Over the past three decades, increasing concentrations of dissolved natural organic matter (DNOM) have been observed in Nordic surface waters. This increase has an effect on the natural environment because DNOM impacts the ...
Online entrapment of epitope-containing peptides from integrins using immobilized antibodies 
Amundsen, Sunniva Furre (Master thesis / Masteroppgave, 2018)
An Investigation of Surfactants in Alkyd Emulsions in Decorative Paint Restricted Access
Botne, Johannes (Master thesis / Masteroppgave, 2018)
Methods for characterization of additives in decorative type paint are needed to better understand the underlying chemistry. Little information is given by suppliers, and the complexity of paint makes understanding the ...
A nano-silicate material with exceptional capacity for CO2 capture and storage at room temperature 
Cavalcanti, Leide Passos; Kalantzopoulos, Georgios N.; Eckert, J.; Knudsen, Kenneth Dahl; Fossum, Jon Otto (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
In order to mitigate climate change driven by the observed high levels of carbon dioxide (CO2) in the atmosphere, many micro and nano-porous materials are being investigated for CO2 selectivity, capture and storage (CCS) ...
Recovery of Zinc from Municipal Solid Waste Fly Ash 
Kessel, Johanne Martine Sætha (Master thesis / Masteroppgave, 2018)
The availability of many elements is decreasing due to extended use. One possible solution to this problem is the recovery of metals from waste. Fly ash from municipal solid waste (MSW) incineration contains many metals ...
Synthesis and characterization of new linkers for Zr-based MOFs 
Aunan, Erlend Solbakken (Master thesis / Masteroppgave, 2018)
Identification of a major UV absorbing compound in goose aqueous humour 
Racz, Beatrix (Master thesis, Group thesis / Masteroppgave, Gruppeoppgave, 2018)
About 5% of solar radiation comes from the ultraviolet (UV) region. It carries high energy and can do serious damage to living organisms. The eye of animals and humans is a critically exposed area and contains UV absorbing ...
Biodegradability and Mercury Fractions in Dissolved Natural Organic Matter Size Fractions 
Ong, Stevenson Harvey Lee (Master thesis / Masteroppgave, 2018)
Increasing levels of toxic mecury (Hg) is found in surface waters in boreal parts of Fennoscandia. This is of great concern, as the methylmercury (MeHg) form, can be introduced and accumulate in the aquatic food chain. One ...
Rh(II)-catalyzed cyclopropanation-ring expansion of 7-azaindoles with halodiazoacetates and indoles with halodiazophosphonates 
Berntsen, Linn Neerbye (Master thesis / Masteroppgave, 2018)
Up until now, the antibacterial 8-azaquinolones have been prepared using various ring-closing reactions. This work demonstrates the attempted synthesis of 8-azaquinolone antibacterial agents using a synthetic route that ...
Inter-Enzyme Allosteric Regulation of Chorismate Mutase in Corynebacterium glutamicum: Structural Basis of Feedback Activation by Trp 
Burschowsky, Daniel; Thorbjørnsrud, Helen Vikdal; Heim, Joel Benjamin; Fahrig-Kamarauskaite, Jurate; Würth-Roderer, Kathrin; Kast, Peter; Krengel, Ute (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
Corynebacterium glutamicum is widely used for the industrial production of amino acids, nucleotides, and vitamins. The shikimate pathway enzymes DAHP synthase (CgDS, Cg2391) and chorismate mutase (CgCM, Cgl0853) play a key ...
Virus-like immune defense protein in mushrooms 
Cordara, Gabriele; Bjerregaard-Andersen, Kaare; Krengel, Ute (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
Fungi and plants do not have an adaptive immune system. Innate immunity serves as their sole defense, often based on carbohydrate recognition by lectins. In a twist of nature, as revealed by Sommer et al. (2018) in this ...
Ultracentrifugation versus kit exosome isolation: nanoLC–MS and other tools reveal similar performance biomarkers, but also contaminations 
Skottvoll, Frøydis Sved; Berg, Henriette Engen; Bjørseth, Kamilla; Lund, Kaja; Roos, Norbert; Bekhradnia, Sara; Thiede, Bernd; Sandberg, Cecilie; Vik-Mo, Einar O.; Røberg-Larsen, Hanne; Nyström, Bo; Lundanes, Elsa; Wilson, Steven Ray Haakon (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Aim: For isolation of exosomes, differential ultracentrifugation and an isolation kit from a major vendor were compared. Materials & methods: ‘Case study’ exosomes isolated from patient-derived cells from glioblastoma ...
Energy of dendritic avalanches in thin-film superconductors 
Qureishy, Thomas; Vestgården, Jørn Inge; Qviller, Atle Jorstad; Fjellvåg, Asbjørn Slagtern; Meckbach, Johannes Maximilian; Torgovkin, Andrii; Johansen, Tom Henning; Ilin, Konstantin; Siegel, Michael; Maasilta, Ilari J.; Mikheenko, Pavlo (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
A method for calculating stored magnetic energy in a thin superconducting film based on quantitative magneto-optical imaging is developed. Energy and magnetic moment are determined with these calculations for full hysteresis ...
A first-principles investigation of the Li difusion mechanism in the super-ionic conductor lithium orthothioborate Li3BS3 structure 
Bianchini, Federico; Fjellvåg, Helmer; Vajeeston, Ponniah (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
A first-principle study of NaMPO4(M = Mn, Fe, Co, Ni) possible novelstructures as cathode materials for sodium-ion batteries: Structural andelectrochemical characterisation 
Bianchini, Federico; Fjellvåg, Helmer; Vajeeston, Ponniah (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
Transition metal containing polyanion compounds are effective excellent electrode materials for sodium-ion batteries due to their high intrinsic electrochemical potentials and to the resulting high energy density. Iron ...
Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method 
Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew M.; Reine, Simen Sommerfelt; Kjærgaard, Thomas (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham ...
Topology-dependent hydrocarbon transformations in the methanol to hydrocarbons reaction studied by operando UV-Raman spectroscopy 
Signorile, Matteo; Rojo-Gama, Daniel; Bonino, Francesca; Beato, Pablo; Svelle, Stian; Bordiga, Silvia (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
The methanol-to-hydrocarbons (MTH) reaction represents a versatile, industrially viable alternative to crude-oil based processes for the production of chemicals and fuels. In the MTH reaction, the shape selectivity of ...
Impact of post-synthetic treatments on unidirectional H-ZSM-22 zeolite catalyst: Towards improved clean MTG catalytic process 
Del Campo, Pablo; Olsbye, Unni; Lillerud, Karl Petter; Svelle, Stian; Beato, Pablo (Journal article / Tidsskriftartikkel / SubmittedVersion, 2018)
In the present study, a series of H-ZSM-22 mesoporous catalysts resulting from three different desilication treatments (NaOH treatment, treatment using mixtures of NaOH/CTAB and using mixtures of NaOH/TBAOH) and sequential ...
Characterization of different flavodoxin reductase-flavodoxin (FNR-Fld) interactions reveals an efficient FNR-Fld redox pair and identifies a novel FNR subclass 
Gudim, Ingvild; Hammerstad, Marta; Lofstad, Marie; Hersleth, Hans-Petter (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Flavodoxins (Flds) are small, bacterial proteins that transfer electrons to various redox enzymes. Flavodoxins are reduced by ferredoxin/flavodoxin NADP+ oxidoreductases (FNRs), but little is known of the FNR-Fld interaction. ...
Operando SAXS/WAXS on the a-P/C as the Anode for Na-Ion Batteries 
Povia, Mauro; Sottmann, Jonas; Portale, Giuseppe; Knudsen, Kenneth Dahl; Margadonna, Serena; Sartori, Sabrina (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
A complete chemical and morphological analysis of the evolution of battery electrode materials can be achieved combining different and complementary techniques. Operando small-angle X-ray scattering (SAXS) and wide-angle ...
Cu-CHA – a model system for applied selective redox catalysis 
Borfecchia, Elisa; Beato, Pablo; Svelle, Stian; Olsbye, Unni; Lamberti, Carlo; Bordiga, Silvia (Journal article / Tidsskriftartikkel / SubmittedVersion, 2018)
We review the structural chemistry and reactivity of copper-exchanged molecular sieves with chabazite (CHA) topology, as an industrially applied catalyst in ammonia mediated reduction of harmful nitrogen oxides (NH3-SCR) ...
Importance of Val567 on heme environment and substrate recognition of neuronal nitric oxide synthase 
Olsbu, Inger Kirstine; Zoppellaro, Giorgio; Andersson, Karl Kristoffer; Boucher, Jean-Luc; Hersleth, Hans-Petter (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Nitric oxide (NO) produced by mammalian nitric oxide synthases (mNOSs) is an important mediator in a variety of physiological functions. Crystal structures of mNOSs have shown strong conservation of the active‐site residue ...
Inter-diffusion across a direct p-n heterojunction of Li-doped NiO and Al-doped ZnO 
Desissa, Temesgen D.; Haugsrud, Reidar; Wiik, Kjell; Norby, Truls Eivind (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
We herein report inter-diffusion across the interface between p-type Ni0.98Li0.02O and n-type Zn0.98Al0.02O for various applications including p-n-heterojunction diodes and oxide thermoelectrics. Diffusion couples were ...
Operando Investigations of Lithiation and Delithiation Processes in the BiVO4 Anode Material 
Ruud, Amund; Sottmann, Jonas; Vajeeston, Ponniah; Fjellvåg, Helmer (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
 
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Date Issued
2018 (84)
Document TypeTidsskriftartikkel (57)Masteroppgave (20)Doktoravhandling (6)Forskningsrapport (1)Gruppeoppgave (1)AuthorCascella, Michele (6)Olsbye, Unni (6)Beato, Pablo (5)Fjellvåg, Helmer (5)Fliegl, Heike (5)... View MorePeer ReviewedPeer reviewed (53)
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