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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 ...
The structure of low-lying states in 140Sm studied by Coulomb excitation 
Klintefjord, Malin; Hadyńska-Klęk, Katarzyna; Görgen, Andreas; Bauer, C.; Bello Garrote, Frank Leonel; Bönig, S.; Bounthong, B.; Damyanova, A.; Delaroche, J.-P.; Fedosseev, V.; Fink, D.A.; Giacoppo, Francesca; Girod, M.; Hoff, Per; Imai, N.; Korten, W.; Larsen, Ann-Cecilie; Libert, J.; Lutter, R.; Marsh, B.A.; Molkanov, P.L.; Naïdja, H.; Napiorkowski, P.; Nowacki, F.; Pakarinen, J.; Rapisarda, E.; Reiter, P.; Renstrøm, Therese; Rothe, S.; Seliverstov, M.D.; Siebeck, B.; Siem, Sunniva; Srebrny, J.; Stora, T.; Thöle, P.; Tornyi, Tamas Gabor; Tveten, Gry Merete; Van Duppen, P.; Vermeulen, M.J.; Voulot, D.; Warr, N.; Wenander, F.; DeWitte, H.; Zielińska., M. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2016)
The electromagnetic structure of Sm140 was studied in a low-energy Coulomb excitation experiment with a radioactive ion beam from the REX-ISOLDE facility at CERN. The 2+ and 4+ states of the ground-state band and a second ...
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 ...
Small molecule piperazinyl-benzimidazole antagonists of the gonadotropin-releasing hormone (GnRH) receptor 
Fjellaksel, Richard; Boomgaren, Marc; Sundset, Rune; Haraldsen, Ira Hebold; Hansen, Jørn H; Riss, Patrick (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
In this communication, we report the synthesis and characterization of a library of small molecule antagonists of the human gonadotropin releasing hormone receptor based upon the 2-(4-tert-butylphenyl)-4-piperazinyl-benzimidazole ...
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 ...
Land use as an explanatory factor for potential phosphorus loss risk, assessed by P indices and their governing parameters 
Zhou, Bin; Vogt, Rolf David; Lu, Xueqiang; Yang, Xiaoguang; Lü, Changwei; Mohr, Christian W.; Zhu, Liang (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)
The total level of phosphorus (P) and the distribution of P pools in the topsoil are significantly affected by the excessive application of mineral and organic fertilizers connected with intensive agriculture. This leads ...
Optical and magnetic properties of antiaromatic porphyrinoids 
Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
Magnetic and spectroscopic properties of a number of formally antiaromatic carbaporphyrins, carbathiaporphyrins and isophlorins with 4n π electrons have been investigated at density functional theory and ab initio levels ...
Assessing the photoelectrochemical properties of C, N, F codoped TiO2 nanotubes of different lengths 
Chatzitakis, Athanasios Eleftherios; Grandcolas, Mathieu; Xu, Kaiqi; Mei, Sen; Yang, Juan; Jensen, Ingvild Julie Thue; Simon, Christian; Norby, Truls Eivind (Journal article / Tidsskriftartikkel / SubmittedVersion, 2017)
The aim of this work has been the photoelectrochemical (PEC) study of nanostructured photoanodes based on TiO2. Highly ordered and well adhered TiO2 nanotubes (TNTs) of different lengths (∼2–20 μm) were prepared in a ...
Luminescence properties of europium titanate thin films grown by atomic layer deposition 
Hansen, Per-Anders; Fjellvåg, Helmer; Finstad, Terje; Nilsen, Ola (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2014)
Luminescent europium titanium oxides (EuxTiyOz) have been deposited as thin films by atomic layer deposition (ALD) in the temperature range 225 to 375 °C with control of the stoichiometry from pure TiO2 to pure Eu2O3, and ...
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