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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 ...
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 ...
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, ...
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. ...
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 family of papain-like fungal chimerolectins with distinct Ca2+-dependent activation mechanism 
Cordara, Gabriele; Manna, Dipankar; Krengel, Ute (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
An important function of fungal lectins is to protect their host. Marasmius oreades agglutinin (MOA) is toxic to nematodes and exerts its protective effect through protease activity. Its proteolytic function is associated ...
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 ...
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, ...
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