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Biocompatible organic-inorganic hybrid materials based on nucleobases and titanium developed by molecular layer deposition 
Momtazi, Leva; Sønsteby, Henrik Hovde; Nilsen, Ola (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
We have constructed thin films of organic–inorganic hybrid character by combining titanium tetra-isopropoxide (TTIP) and the nucleobases thymine, uracil or adenine using the molecular layer deposition (MLD) approach. Such ...
Control of growth orientation in as-deposited epitaxial iron-rich nickel ferrite spinel 
Bratvold, Jon E.; Sønsteby, Henrik Hovde; Nilsen, Ola; Fjellvåg, Helmer (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
The authors here report epitaxial growth of the ferrimagnet NixFe3–xO4 (NFO) by atomic layer deposition at low temperatures. Films grow epitaxially at a reactor temperature of 250 °C and require no further postannealing ...
Taehwa Research Forest: A receptor site for severe domestic pollution events in Korea during 2016 
Sullivan, John T; McGee, Thomas J; Stauffer, Ryan M; Thompson, Anne M; Weinheimer, Andrew; Knote, Christoph; Janz, Scott; Wisthaler, Armin; Long, Russell; Szykman, James; Park, Jinsoo; Lee, Youngjae; Kim, Saewung; Jeong, Daun; Sanchez, Dianne; Twigg, Laurence; Sumnicht, Grant; Knepp, Travis; Schroeder, Jason R. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
During the May–June 2016 International Cooperative Air Quality Field Study in Korea (KORUS-AQ), light synoptic meteorological forcing facilitated Seoul metropolitan pollution outflow to reach the remote Taehwa Research ...
A biophysical study of the interactions between the antimicrobial peptide indolicidin and lipid model systems 
Nielsen, Josefine Eilsø; Lind, Tania Kjellerup; Lone, Abdullah; Gerelli, Yuri; Hansen, Paul Robert; Jenssen, Håvard; Cardenas, Marite; Lund, Reidar (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
The naturally occurring peptide indolicidin from bovine neutrophils exhibits strong biological activity against a broad spectrum of microorganisms. This is believed to arise from selective interactions with the negatively ...
Evaluation of simulated O3 production efficiency during the KORUS-AQ campaign: Implications for anthropogenic NOx emissions in Korea 
Oak, Yujin J.; Park, Rokjin J; Schroeder, Jason R.; Crawford, James H.; Blake, Donald R.; Weinheimer, Andrew J.; Woo, Jung-Hun; Kim, Sang-Woo; Yeo, Huidong; Fried, Alan; Wisthaler, Armin; Brune, William H. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
We examine O3 production and its sensitivity to precursor gases and boundary layer mixing in Korea by using a 3-D global chemistry transport model and extensive observations during the KORea-US cooperative Air Quality field ...
ER-Negative Breast Cancer Is Highly Responsive to Cholesterol Metabolite Signalling 
Hutchinson, Samantha A; Lianto, Priscilia; Røberg-Larsen, Hanne; Battaglia, Sebastiano; Hughes, Thomas A; Thorne, James L (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
Interventions that alter cholesterol have differential impacts on hormone receptor positive- and negative-breast cancer risk and prognosis. This implies differential regulation or response to cholesterol within different ...
Four-component relativistic 31P NMR calculations for: Trans -platinum(ii) complexes: Importance of the solvent and dynamics in spectral simulations 
Castro, Abril C.; Fliegl, Heike; Cascella, Michele; Helgaker, Trygve; Repisky, Michal; Komorovsky, Stanislav; Medrano, María Ángeles; Quiroga, Adoración G.; Swart, Marcel (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
We report a combined experimental–theoretical study on the 31P NMR chemical shift for a number of trans-platinum(II) complexes. Validity and reliability of the 31P NMR chemical shift calculations are examined by comparing ...
Hand Wipes: A Useful Tool for Assessing Human Exposure to Poly- and Perfluoroalkyl Substances (PFASs) through Hand-to-Mouth and Dermal Contacts 
Poothong, Somrutai; Padilla Sanchez, Juan Antonio; Papadopoulou, Eleni Zoumpoulia; Giovanoulis, Georgios; Thomsen, Cathrine; Haug, Line Småstuen (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
The indoor environment contributes considerably to human exposure to poly- and perfluoroalkyl substances (PFASs). This study estimated the human exposure to PFASs from the indoor environment through hand-to-mouth and dermal ...
Influence of poly(ε-caprolactone) end-groups on the temperature-induced macroscopic gelation of Pluronic in aqueous media 
Gjerde, Natalie; Zhu, Kaizheng; Knudsen, Kenneth Dahl; Nyström, Bo (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
Temperature-induced gelation of amphiphilic copolymers in aqueous media has attracted a great deal of interest in recent years. We have investigated phase behavior, gelation, rheology, and structure of modified versions ...
Butyl 3-(3,5-di-tert-butyl-4-hy­droxy­phen­yl)prop­ano­ate 
Kihle, Jan Braly; Görbitz, Carl Henrik (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
Millimeter-sized crystalline particles of butyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate, C21, magnitudes larger than adherent particulate matter commonly observed during routine filter service inspections, were ...
Thermoelectric Properties of Ca3Co2−xMnxO6 (x = 0.05, 0.2, 0.5, 0.75, and 1) 
Kanas, Nikola; Singh, Sathya Prakash; Rotan, Magnus; Desissa, Temesgen Debelo; Grande, Tor; Wiik, Kjell; Norby, Truls Eivind; Einarsrud, Mari-Ann (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
High-temperature instability of the Ca3Co4−yO9+δ and CaMnO3−δ direct p-n junction causing the formation of Ca3Co2−xMnxO6 has motivated the investigation of the thermoelectric performance of this intermediate phase. Here, ...
Zeolite surface methoxy groups as key intermediates in the stepwise conversion of methane to methanol 
Dyballa, Michael Martin; Thorshaug, Knut; Pappas, Dimitrios; Borfecchia, Elisa; Kvande, Karoline; Bordiga, Silvia; Berlier, Gloria; Lazzarini, Andrea; Olsbye, Unni; Beato, Pablo; Svelle, Stian; Arstad, Bjørnar (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
This contribution clarifies the overoxidation-preventing key step in the methane-to-methanol (MTM) conversion over copper mordenite zeolites. We followed the methane-to-methanol conversion over copper mordenite zeolites ...
First-Principle Calculation of High Absorption-TlGaTe2 for Photovoltaic Application 
Rasukkannu, Murugesan; Velauthapillai, Dhayalan; Vajeeston, Ponniah (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
We use first-principle calculations based on hybrid functional and the Bethe-Salpeter equation method to investigate the electronic and optical properties of dichalcogenide TlGaTe2. Based on theoretical studies, TlGaTe2 ...
Acid reactions in hub systems consisting of separate non-reactive CO2 transport lines 
Morland, Bjørn Helge; Tjelta, Morten; Norby, Truls Eivind; Svenningsen, Gaute (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
Corrosion in carbon steel pipelines is a major threat for safe CO2 transport, and there have been several projects studying the corrosivity of impurities which could be found in captured CO2. Often only two or three of ...
Paclitaxel-loaded biodegradable ROS-sensitive nanoparticles for cancer therapy. 
Pandya, Abhilash D.; Jager, Eliezer; Fam, Shahla Bagheri; Höcherl, Anita; Jäger, Alessandro; Sincari, Vladimir; Nyström, Bo; Stepanek, Petr; Skotland, Tore; Sandvig, Kirsten; Hrubý, Martin; Mælandsmo, Gunhild Mari (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
Background: Reactive oxygen species (ROS), such as hydrogen peroxide and superoxide, trigger biodegradation of polymer-based nanoparticles (NPs) bearing pinacol-type boronic ester groups. These NPs may selectively release ...
Improved CO2 flux by dissolution of oxide ions into the molten carbonate phase of dual-phase CO2 separation membranes 
Xing, Wen; Li, Zuoan; Peters, Thijs; Fontaine, Marie-Laure; McCann, Michael; Evans, Anna; Norby, Truls Eivind; Bredesen, Rune (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
In a solid-liquid dual-phase CO2 separation membrane, the native ions in the molten alkali carbonate, including carbonate anions and metal cations can transport CO2 in a process that is charge-compensated by electronic ...
Hydrogen from wet air and sunlight in a tandem photoelectrochemical cell 
Xu, Kaiqi; Chatzitakis, Athanasios Eleftherios; Vøllestad, Einar; Ruan, Qiushi; Tang, Junwang; Norby, Truls Eivind (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
A solid-state photoelectrochemical (SSPEC) cell is an attractive approach for solar water splitting, especially when it comes to monolithic device design. In a SSPEC cell the electrodes distance is minimized, while the use ...
Highly Correlated Hydride Ion Tracer Diffusion in SrTiO3–xHx Oxyhydrides 
Liu, Xin; Bjørheim, Tor Svendsen; Vines, Lasse; Fjellvåg, Øystein; Granerød, Cecilie Skjold; Prytz, Øystein; Yamamoto, Takafumi; Kageyama, Hiroshi; Norby, Truls Eivind; Haugsrud, Reidar (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
Mixed oxide hydride anion systems constitute a novel class of materials exhibiting intriguing properties such as solid-state hydride ion conduction and fast anion exchange. In this contribution we derive the kinetics of ...
Nanotube-Mediated Path to Protocell Formation 
Köksal, Elif; Liese, Susanne; Kantarci, Ilayda; Olsson, Ragni; Carlson, Andreas; Gözen, Irep (Journal article / Tidsskriftartikkel / SubmittedVersion, 2019)
44-Methylgambierone, a new gambierone analogue isolated from Gambierdiscus australes 
Murray, J Sam; Selwood, Andrew I.; Harwood, D Tim; van Ginkel, Roel; Puddick, Jonathan; Rhodes, Lesley L; Rise, Frode; Wilkins, Alistair L. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
A new analogue of gambierone, 44-methylgambierone, was isolated from the benthic dinoflagellate Gambierdiscus australes collected from Raoul Island (Rangitahua/Kermadec Islands). This molecule has been previously reported ...
High performance and toxicity assessment of Ta3N5 nanotubes for photoelectrochemical water splitting 
Xu, Kaiqi; Chatzitakis, Athanasios Eleftherios; Risbakk, Sanne; Yang, Mingyi; Backe, Paul Hoff; Grandcolas, Mathieu; Bjørås, Magnar; Norby, Truls Eivind (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
In this work, Co-based cocatalysts are electrodeposited on mesoporous Ta3N5 nanotubes. The electrodeposition time is varied and the optimized photoelectrode reaches a photocurrent density of 6.3 mA/cm2 at 1.23 V vs. SHE, ...
Crystal structure of LaSr3Fe3O9 and its phase relation with LaSr3Fe3O10 
Fjellvåg, Øystein; Øygarden, Vegar; Sørby, Magnus Helgerud; Sjåstad, Anja Olafsen (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
The Ruddlesden-Popper phase LaSr3Fe3O10 and its reduced derivatives with nominal composition LaSr3Fe3O10–x, with 0 < x < 1.21, are described in detail with respect to crystal structure, magnetic order, thermal stability ...
Physical properties of Ruddlesden-Popper (n = 3) nickelate: La4Ni3O10 
Kumar, Susmit; Fjellvåg, Øystein; Sjåstad, Anja Olafsen; Fjellvåg, Helmer (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
Nickelates, just like their isoelectronic cousins (the cuprate superconductors), are candidates for high temperature superconductivity. As charge density waves (CDW) and superconductivity might share a similar microscopic ...
CENP‐C unwraps the human CENP‐A nucleosome through the H2A C‐terminal tail 
Ali Ahmad, Ahmad; Bilokapic, Silvija; Schafer, Ingmar B; Halic, Mario; Sekulic, Nikolina (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
Centromeres are defined epigenetically by nucleosomes containing the histone H3 variant CENP ‐A, upon which the constitutive centromere‐associated network of proteins (CCAN ) is built. CENP ‐C is considered to be a central ...
Cooperativity during Melting and Molecular Exchange in Micelles with Crystalline Cores 
König, Nico; Willner, Lutz; Pipich, Vitaliy; Zinn, Thomas; Lund, Reidar (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
Molecular exchange processes are important equilibration and transport mechanisms in both synthetic and biological self-assembled systems such as micelles, vesicles, and membranes. Still, these processes are not entirely ...
The edible mushroom Albatrellus ovinus contains a α-L-fuco-α-D-galactan, α-D-glucan, a branched (1→6)-β-D-glucan and a branched (1→3)-β-D-glucan 
Samuelsen, Anne Berit C.; Rise, Frode; Wilkins, Alistair L.; Teveleva, Lioubov; Nyman, Anna Armika Tussilago; Aachmann, Finn Lillelund (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
Albatrellus ovinus, the sheep polypore, is a large, dense mushroom being rich in cell wall material. Polysaccharides were isolated by sequential extraction, enzymatic treatment and analyzed with respect to monosaccharide ...
Time trends of persistent organic pollutants in 30 year olds sampled in 1986, 1994, 2001 and 2007 in Northern Norway: measurements, mechanistic modeling and a comparison of study designs 
Nøst, Therese Haugdahl; Berg, Vivian; Hanssen, Linda; Rylander, Charlotta; Gaudreau, Eric; Dumas, Pierre; Breivik, Knut; Sandanger, Torkjel M (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
Background Human biomonitoring studies have demonstrated decreasing concentrations of many persistent organic pollutants (POPs) in years after emission peaks. Objectives To describe time trends of POPs in blood using ...
Surface reactivity and cation non-stoichiometry in BaZr1-xYxO3-δ (x=0-0.2) exposed to CO2 at elevated temperature 
Sazinas, Rokas; Sunding, Martin Fleissner; Thøgersen, Annett; Sakaguchi, Isao; Norby, Truls Eivind; Grande, Tor; Polfus, Jonathan M. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
The reactivity of BaZr1−xYxO3−δ (x = 0–0.2) ceramics under 1 atm CO2 at 650 °C for up to 1000 h was investigated in order to elucidate possible degradation processes occurring when the material is applied as a proton-conducting ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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, ...
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) ...
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 ...
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 ...
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 ...
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 ...
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) ...
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 ...
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 ...
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 ...
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 ...
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 ...
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. ...
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, ...
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 ...
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)
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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) ...
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, ...
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 ...
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 ...
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 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)
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 ...
Orbital occupancy evolution across spin- and charge-ordering transitions in YBaFe2O5 
Linden, J; Lindroos, F.; Karen, Pavel (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
Thermal evolution of the Fe2+–Fe3+ valence mixing in YBaFe2O5 is investigated using Mössbauer spectroscopy. In this high-spin double-cell perovskite, the d6 and d5 Fe states differ by the single minority-spin electron which ...
Elucidating the Behavior of Cyclic Volatile Methylsiloxanes in a Subarctic Freshwater Food Web: A Modeled and Measured Approach 
Krogseth, Ingjerd Sunde; Undeman, Emma Maria; Evenset, Anita; Christensen, Guttorm N.; Whelan, Mick; Breivik, Knut; Warner, Nicholas Alexander (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
Cyclic volatile methylsiloxanes (cVMS) are used in personal care products and emitted to aquatic environments through wastewater effluents, and their bioaccumulation potential is debated. Here, a new bentho-pelagic version ...
Reduction of the effective shear viscosity in polymer solutions due to crossflow migration in microchannels: Effective viscosity models based on DPD simulations 
Palmer, Teresa Lynne; Baardsen, Gustav; Skartlien, Roar (Journal article / Tidsskriftartikkel / SubmittedVersion, 2017)
Molecular dynamics simulations (dissipative particle dynamics–DPD) were developed and used to quantify wall-normal migration of polymer chains in microchannel Poseuille flow. Crossflow migration due to viscous interaction ...
Miniaturization of a transthyretin binding assay using a fluorescent probe for high throughput screening of thyroid hormone disruption in environmental samples 
Ouyang, Xiyu; Froment, Jean Francois; Leonards, Pim E.G.; Christensen, Guttorm; Tollefsen, Knut Erik; de Boer, Jacob; Thomas, Kevin V; Lamoree, Marja H. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran 
Peltzer, Raphael Mathias; Eisenstein, Odile; Nova, Ainara; Cascella, Michele (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
The Schlenk equilibrium is a complex reaction governing the presence of multiple chemical species in solution of Grignard reagents. The full characterization at the molecular level of the transformation of CH3MgCl into ...
Combining HIC, SEC, and IEX with Fluorescence Polarization for Drug Target Discovery 
Vehus, Tore; Waaler, Jo; Krauss, Stefan; Lundanes, Elsa; Wilson, Steven Ray Haakon (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
Fluorescence polarization (FP) is a highly regarded technique for studying drug–protein interactions, but has limited value regarding protein mixtures. As a novel approach to drug target discovery, the possibility of ...
Polyporus squamosus lectin 1a (PSL1a) exhibits cytotoxicity in mammalian cells by disruption of focal adhesions, inhibition of protein synthesis and induction of apoptosis 
Manna, Dipankar; Pust, Sascha; Torgersen, Maria Lyngaas; Cordara, Gabriele; Kunzler, Markus; Krengel, Ute; Sandvig, Kirsten (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
PSL1a is a lectin from the mushroom Polyporus squamosus that binds to sialylated glycans and glycoconjugates with high specificity and selectivity. In addition to its N-terminal carbohydrate-binding domain, PSL1a possesses ...
Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry 
Aquilante, Francesco; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Fdez Galvan, Ignacio; Lindh, Roland (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
The density-fitting technique for approximating electron-repulsion integrals relies on the quality of auxiliary basis sets. These are commonly obtained through data fitting, an approach that presents some shortcomings. On ...
Ambient Measurements of Amines by PTR-QiTOF: Instrument Performance Assessment and Results from Field Measurements in the Vicinity of TCM, Mongstad 
Mikoviny, Tomas; Nielsen, Claus Jørgen; Tan, Wen; Wisthaler, Armin; Zhu, Liang; Morken, Anne Kolstad; Nilsen, Terje Niøten (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
A PTR-QiTOF instrument was deployed in the field in the vicinity of the CO2 Technology Center Mongstad (TCM) for measuring amines in ambient air. The observed single-to-double-digit pptv levels of dimethylamine (DMA) and ...
Airborne measurements of western U.S. wildfire emissions: Comparison with prescribed burning and air quality implications 
Liu, Xiaoxi; Huey, L. Gregory; Yokelson, Robert J.; Selimovic, Vanessa; Simpson, Isobel J.; Müller, Markus; Jimenez, José L.; Campuzano-Jost, Pedro; Beyersdorf, Andreas J.; Blake, Donald R.; Butterfield, Zachary; Choi, Yonghoon; Crounse, John D.; Day, Douglas A.; Diskin, Glenn S.; Dubey, Manvendra K.; Fortner, Edward; Hanisco, Thomas F.; Hu, Weiwei; King, Laura E.; Kleinman, Lawrence; Meinardi, Simone; Mikoviny, Tomas; Onasch, Timothy B.; Palm, Brett B.; Peischl, Jeff; Pollack, Ilana B.; Ryerson, Thomas B.; Sachse, Glen W.; Sedlacek, Arthur J.; Shilling, John D.; Springston, Stephen; St Clair, Jason M.; Tanner, David J.; Teng, Alexander P.; Wennberg, Paul O.; Wisthaler, Armin; Wolfe, Glenn M. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
Wildfires emit significant amounts of pollutants that degrade air quality. Plumes from three wildfires in the western U.S. were measured from aircraft during the Studies of Emissions and Atmospheric Composition, Clouds and ...
Atmospheric Chemistry of tert-butylamine and AMP 
Antonsen, Simen Gjelseth; Bunkan, Arne Joakim Coldevin; D'Anna, Barbara; Eichler, Philipp; Farren, Naomi J.; Hallquist, Mattias; Hamilton, Jacquiline F.; Kvarnliden, Hampus; Mikoviny, Tomas; Müller, Markus; Nielsen, Claus Jørgen; Stenstrøm, Yngve H.; Tan, Wen; Wisthaler, Armin; Zhu, Liang (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
The atmospheric chemistry of (CH3)3CNH2 (tert-butylamine, tBA) and (CH3)2(CH2OH)CNH2 (2-amino-2-methyl-1-propanol, AMP) has been studied by quantum chemistry methods and in photo-oxidation experiments in the EUPHORE chamber ...
On the Conductivity of KBaPO4 and Its Decomposition in Steam and Water 
Elstad, Aleksander A; Nguyen, Kevin; Sartori, Sabrina; Norby, Truls Eivind (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
KBaPO4 – recently reported to hydrate in steam at 80°C into a novel low-temperature protonic conductor – was synthesized by a solid state reaction and its electrical properties characterized by impedance spectroscopy. At ...
Using Observations and Source-Specific Model Tracers to Characterize Pollutant Transport During FRAPPE and DISCOVER-AQ 
Pfister, GG; Reddy, PJ; Barth, MC; Flocke, FF; Fried, A; Herndon, SC; Sive, Barkley C.; Sullivan, JT; Thompson, A.M; Yacovitch, TI; Weinheimer, A.J.; Wisthaler, Armin (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
Transport is a key parameter in air quality research and plays a dominant role in the Colorado Northern Front Range Metropolitan Area (NFRMA), where terrain-induced flows and recirculation patterns can lead to vigorous ...
Biogenic isoprene emissions driven by regional weather predictions using different initialization methods: Case studies during the SEAC4RS and DiSCOVER-AQ airborne campaigns 
Huang, Min; Carmichael, Gregory R.; Crawford, James H.; Wisthaler, Armin; Zhan, Xiwu; Hain, Christopher R; Lee, Pius; Guenther, Alex B (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
Land and atmospheric initial conditions of the Weather Research and Forecasting (WRF) model are often interpolated from a different model output. We perform case studies during NASA's SEAC4RS and DISCOVER-AQ Houston airborne ...
Higher measured than modeled ozone production at increased NOx levels in the Colorado Front Range 
Baier, Bianca C; Brune, William H; Miller, David O; Blake, Donald; Long, Russell; Wisthaler, Armin; Cantrell, Christopher; Fried, Alan; Heikes, Brian; Brown, Steven; McDuffie, Erin; Flocke, Frank; Apel, Eric; Kaser, Lisa; Weinheimer, Andrew (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
Chemical models must correctly calculate the ozone formation rate, P(O3), to accurately predict ozone levels and to test mitigation strategies. However, air quality models can have large uncertainties in P(O3) calculations, ...
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