Siste publikasjoner

• Bolland, Sondre; Haraldsrud, Andreas; Jensen, Siri M. & Strømme, Torstein J. F. (2026). Validation of a Pre-CS1 Concept Inventory. ACM Transactions on Computing Education. doi: 10.1145/3858344. Fulltekst i vitenarkiv Vis sammendrag

  As programming has become a prominent component of K–12 education in large parts of the world, incoming university students increasingly enter higher education with prior programming experience. To inform instructors of how far students have already progressed into the introductory programming (CS1) curriculum at the point of entry, we developed the Prior Informatics Knowledge Assessment (PIKA), a diagnostic assessment tool targeting elementary CS1 concepts. This paper presents a validity argument for PIKA as a concept inventory by integrating multiple sources of evidence. Test content validity is supported through curriculum triangulation and iterative expert review. Response process evidence derives from think-aloud interviews ( \(n=10\) ), examining whether items elicit intended conceptual reasoning. Internal structure is evaluated using confirmatory factor analysis and item response theory on large-scale response data ( \(n=1{,}355\) ), assessing dimensionality and item function. Evidence based on relations to other variables is provided by correlating PIKA scores with CS1 final examination performance ( \(n=280\) ). Results indicate that PIKA responses are largely governed by a single latent trait corresponding to introductory programming knowledge. Model fit indices support an essentially unidimensional structure, and think-aloud findings suggest that most tasks require relevant CS1 knowledge to be answered correctly. PIKA scores show a moderate positive correlation with CS1 exam performance, indicating that PIKA measures knowledge that meaningfully relates to CS1 learning outcomes. At the same time, the analyses reveal limitations. Certain constructs—particularly the use of for -loops with lists—appear underrepresented in some K–12 curricula, limiting the diagnostic value of multiple items targeting this content. In addition, item response theory results and response distributions suggest a shortage of difficult items, reducing PIKA's precision for students with advanced prior knowledge. These limitations will be targeted for refinement in upcoming PIKA administrations and changes will be studied in future validation work.

• Chen, Wei; Bocus, Massimo; Olsbye, Unni & Speybroeck, Veronique Van (2026). Dynamic evolution and stability of ketenes in MAPO-18 (M = Si or Mg): Molecular insights into the reaction mechanism for CO<inf>2</inf>-to-hydrocarbons. Cuihuà xuébào. ISSN 0253-9837. 89, s. 337–352. doi: 10.1016/S1872-2067(26)65118-2. Fulltekst i vitenarkiv
• Afif, Abdulla Bin; Ivashenko, Oleksii; Kolstad, Alexandra Jahr & Sjåstad, Anja Olafsen (2026). Strain-Driven Honeycomb Reconstruction of Multilayered Rh/Pt(111). ACS Applied Materials & Interfaces. ISSN 1944-8244. 18(21), s. 30446–30455. doi: 10.1021/acsami.5c25647. Fulltekst i vitenarkiv
• Sandonas, Leonardo Medrano; Badia, David Balcells; Barnowsky, Tom; Bochkarev, Anton; Cole, Jacqueline & Deringer, Volker L. [Vis alle 24 forfattere av denne artikkelen] (2026). Towards sustainable exploration of chemical spaces with machine learning. Digital Discovery. doi: 10.1039/d6dd00157b. Fulltekst i vitenarkiv Vis sammendrag

  Artificial intelligence is transforming molecular and materials science, but its growing computational and data demands raise critical sustainability challenges. In this perspective, we examine resource considerations across the AI-driven discovery pipeline–from quantum-mechanical (QM) data generation and model training to automated, self-driving research workflows–building on discussions from the “SusML workshop: towards sustainable exploration of chemical spaces with machine learning” held in Dresden, Germany. In this context, the availability of large quantum datasets has enabled rigorous benchmarking and rapid methodological progress, while also incurring substantial energy and infrastructure costs. We highlight emerging strategies to enhance efficiency, including general-purpose machine learning (ML) models, multi-fidelity approaches, model distillation, and active learning. Moreover, incorporating physics-based constraints within hierarchical workflows, where fast ML surrogates are applied broadly and high-accuracy QM methods are used selectively, can further optimize resource use without compromising reliability. Equally important is bridging the gap between idealized computational predictions and real-world conditions by accounting for synthesizability and multi-objective design criteria, which is essential for practical impact. Finally, we argue that sustainable progress will rely on open data and models, reusable workflows, and domain-specific AI systems that maximize scientific value per unit of computation, enabling efficient and responsible discovery of technological materials and therapeutics.

• Schmieder, Stefanie S; Cordara, Gabriele; Kersten, Flore; Steiner, Kevin; Samim, Clara H & Plaza, David F [Vis alle 13 forfattere av denne artikkelen] (2026). Structure and function of a fungal AB toxin-like chimerolectin involved in anti-nematode defense. EMBO Journal. ISSN 0261-4189. 45(13), s. 4786–4786. doi: 10.1038/s44318-026-00812-1. Fulltekst i vitenarkiv Vis sammendrag

  Abstract Fungal defense against predators largely relies on protein toxins, many of which are lectins. We previously showed that the production of the nematotoxin CCTX2 is upregulated in the Agaricomycete Coprinopsis cinerea upon predation by nematodes. Here, we classify CCTX2 as the founding member of a previously unknown family of fungal chimerolectins. Cryo-EM analysis to 3.2 Å resolution reveals five domains, with the four N-terminal β-trefoil fold (BTF) domains cradling a C-terminal domain, which exhibits an unusual α + β protein fold with some similarity to killer protein 4. Mutational analysis suggests that both terminal domains are functionally required for nematotoxicity. The first two BTF domains enable CCTX2 binding to glycosphingolipids with LacNAc or LacdiNAc glycoepitopes on nematode intestinal epithelial cells, whereas the biochemical function of the C-terminal domain remains unknown. Experiments in the model nematode Caenorhabditis elegans demonstrate that CCTX2 exploits the endocytic and retrograde trafficking machinery of cells in the intestinal epithelium to exert its toxicity and access the yet-to-be-identified intracellular target of the non-lectin domain. Our findings thus show that the molecular architecture and mode of action of CCTX2 is reminiscent of bacterial and plant AB toxins.

• Puthiyottil, Shahid; Jose, Deepthi; Kuriakose, Nishamol & Skaria, Tom (2026). ADAM17 inhibition by the common antihistamine drug fexofenadine dampens soluble proinflammatory TNF-α release. Biochemical Pharmacology. ISSN 0006-2952. 250, s. 118041–118041. doi: 10.1016/j.bcp.2026.118041. Fulltekst i vitenarkiv
• Almeida, Eduardo R.; Santos, Vinicius Firmino dos; Ramstedt, Madeleine & Silva, Thereza Amelia Soares da (2026). Exploring the Interactions Between Methyl Methacrylate Polymers and the Bacterial Outer Membrane via Coarse-Grained Molecular Dynamics Simulations. Journal of Chemical Information and Modeling. ISSN 1549-9596. 66(12), s. 7138–7153. doi: 10.1021/acs.jcim.6c00729. Fulltekst i vitenarkiv
• Lima, Diane C. A.; Santos, Vinicius Firmino dos; Rassi, Bernardo; Ward, Richard J. & Silva, Thereza Amelia Soares da (2026). The many dimeric faces of Lys49 PLA2‐like proteins: Conformational plasticity and membrane binding drive functional dimer states. Protein Science. ISSN 0961-8368. 35(2). doi: 10.1002/pro.70449. Fulltekst i vitenarkiv Vis sammendrag

  Abstract Lys49 secreted phospholipase A 2 ‐like proteins (sPLA 2 s) are major myotoxins in viperid snake venoms, causing rapid muscle damage in envenomation. Beyond their clinical relevance, these small non‐catalytic proteins provide a model to study how quaternary structure and conformational dynamics enable catalysis‐independent membrane disruption. Using site‐directed mutagenesis, fluorescence anisotropy, and extensive atomistic and coarse‐grained molecular dynamics simulations, we characterized the conformational landscape of Bothropstoxin‐I (BthTx‐I), a prototypical Lys49 sPLA 2 ‐like protein. Our results show that compact and extended dimers coexist in solution but differ in flexibility, with only the extended dimer reproducing experimental FRET efficiencies across wild‐type and mutant proteins. Atomistic MD simulations reveal that the extended dimer undergoes hinge‐like motions that preserve quaternary structure while sampling substates compatible with membrane engagement. Coarse‐grained simulations demonstrate that only geometries similar to the extended crystallographic conformation allow both C‐terminal loops to simultaneously insert into the bilayer, stabilizing the membrane‐bound state required for phospholipid disruption. These findings resolve the long‐standing debate over compact versus extended dimer assemblies by demonstrating that the extended conformation is the functionally competent state, providing a unifying mechanistic framework that links quaternary structure dynamics to the molecular basis of myotoxicity. By pinpointing the structural features essential for productive membrane engagement, this work establishes a predictive platform that is expected to accelerate the rational design of next‐generation inhibitors for more effective treatment of snakebite envenomation.

• Tran, Bettina; Lima, Diane C.A.; Sandblad, Linda; Ramstedt, Madeleine; Silva, Thereza Amelia Soares da & Salentinig, Stefan (2026). LL‐37 Driven Phase Transition and Stacking in Oligolamellar Gram‐Negative Bacterial Membrane Models. Advanced Functional Materials. ISSN 1616-301X. 36(38). doi: 10.1002/adfm.202532053. Fulltekst i vitenarkiv Vis sammendrag

  Abstract Multidrug‐resistant Gram‐negative bacteria are a growing clinical threat, driving the search for alternative antimicrobial strategies, such as antimicrobial peptide (AMP)‐ based materials. However, the rational design of such systems remains constrained by simplified membrane models that neglect critical components of the Gram‐negative envelope, such as lipopolysaccharides and cardiolipin, and fail to capture its dual‐membrane architecture. This work establishes a materials‐oriented experimental framework for constructing membrane‐mimetic oligolamellar structures that actively integrate the human AMP LL‐37. These hierarchically organized assemblies emulate the compositional and structural complexity of the Gram‐negative inner and outer membranes and have the potential to serve as tunable soft‐matter platforms for the delivery of AMPs. Combining small‐angle X‐ray scattering, electron microscopy, electrophoretic mobility analysis, and coarse‐grained molecular dynamics simulations, we show that LL‐37 interacts strongly with cardiolipin, driving phase transitions from multilamellar vesicles to nanoscale assemblies, followed by membrane stacking. This restructuring phenomenon is unlikely to occur in conventional single‐bilayer systems. In the presence of lipopolysaccharides, polysaccharide side chains modulate but do not suppress this transition, revealing a lipid‐specific reorganisation mechanism relevant to the design of AMP‐based materials targeting Gram‐negative bacteria. These results deepen mechanistic understanding of AMP‐membrane interactions and establish design principles for peptide‐integrated soft materials with programmable structural responses. The presented platform further enables the development of antimicrobial biointerfaces through targeted membrane remodeling.

• Jha, Gautam (2026). Convolutional Kernel-Embedded E(3)-Equivariant Networks KEN: Overcoming Architectural Rigidity in Machine Learning Interatomic Potentials. Journal of Chemical Theory and Computation. ISSN 1549-9618. Fulltekst i vitenarkiv Vis sammendrag

  Machine learning interatomic potentials (MLIPs) have emerged as scalable alternatives to first-principles methods such as density functional theory (DFT). Among them, E(3)-equivariant graph neural networks (GNNs) like PACE and MACE are highly accurate but structurally rigid, limiting the incorporation of rich, multi-channel electronic descriptors. We introduce Convolutional Kernel-Embedded E(3)-Equivariant Networks, KEN, a hybrid architecture that combines the local environmental extraction of 2D convolutional kernels with the many-body expressivity of an E(3)-equivariant GNN backbone. This design preserves symmetry while enabling flexible, multi-modal input features without increasing training data requirements. Trained and tested on heavy element 26 (HE26) dataset, KEN was compared with MACE-osaka26 model. Further validation on lattice parameter prediction through Birch–Murnaghan equation of state, magnetic moment prediction and comparison with CHGNet framework, and microcanonical molecular dynamics confirms robust energy conservation and accurate reproduction of the forces, and thus, demonstrating a viable pathway to overcoming architectural rigidity in state-of-the-art MLIPs.

• Kersten, Flore; Cortés, Natalia Mojica; Serrano, Albert; Heim, Joel Benjamin; Guyette, Jessica L. & Cezar, Henrique Musseli [Vis alle 11 forfattere av denne artikkelen] (2026). A Single Amino Acid in the A2 Linker of Cholera Toxin Affects the Efficiency of Toxin Disassembly and Resulting Toxicity. ACS Omega. 11(38), s. 57763–57780. doi: 10.1021/acsomega.6c07022. Fulltekst i vitenarkiv Vis sammendrag

  Abstract Cholera toxin (CT) from Vibrio cholerae and heat-labile enterotoxin (LT) from enterotoxigenic Escherichia coli are highly related AB5-type protein toxins that contain a catalytic A1 subunit, an A2 linker, and a cell-binding homopentamer of B subunits. The two proteins bind the same GM1 receptor and have similar levels of enzymatic activity toward their shared Gsα target, yet CT is more potent than LT. This difference has been mapped to a sequence of 11 amino acids (residues 226–236) near the C-terminus of the A2 linker. We now identify a single amino acid, aspartic acid at position 229, as a key contributor to the function of CT: substituting it for glutamic acid 229 from LT reduced the toxicity of CT to the level of LT. Toxin disassembly by protein disulfide isomerase (PDI), which is an essential event in the intoxication process, was less efficient for CTD229E and LT than for wild-type CT. This was further confirmed by a CT variant, in which four residues were converted into the LT sequence (D229E, I230V, T232I, and H233Y). To test our previous hypothesis that the positioning of the A1 subunit over the B pentamer critically determines toxin disassembly and thus potency, we determined crystal structures of both toxin variants to 1.6 Å resolution and calculated the angle at which the A2 linker exits the pore. The conformations of the two toxin chimeras lie between CT and LT, with the A2 C-terminus of the CT quadruple variant adopting essentially the same fold as LT. The A subunits of the toxin variants as well as that of LT showed a higher conformational freedom than CT as determined by molecular dynamics simulations, suggesting that a more rigid positioning of the A subunit drives toxin disassembly and potency. Our collective data uncover the critical role of D229 in toxin folding and structural dynamics, which in turn impacts toxin potency through effects on the efficiency of PDI-driven toxin disassembly.

• Okuda, Yoshiyuki; Ohta, Kenji; Mohn, Chris Erik; Nishihara, Yu; Takaichi, Goru & Kawaguchi-Imada, Saori [Vis alle 8 forfattere av denne artikkelen] (2026). Geophysical evidence of a nearly dry bridgmanite in the Earth’s lower mantle. Nature Communications. 17. doi: 10.1038/s41467-026-76621-1. Fulltekst i vitenarkiv Vis sammendrag

  Water in Earth’s mantle plays a crucial role in shaping geological and geochemical processes. While previous electrical conductivity measurements on major mantle minerals have constrained water content in the Earth’s mantle down to the mantle transition zone, the water content of the lower mantle remains experimentally unconstrained. This study measures the electrical conductivity of hydrous (Fe,Al)-bearing bridgmanite, synthesized with Fe and Al compositions representative of peridotitic lithology, at pressures up to 47 GPa and temperatures up to 2210 K. The results demonstrate that proton conduction is the predominant charge transport mechanism in hydrous (Fe,Al)-bearing bridgmanite under the investigated pressure-temperature conditions. Water incorporation markedly enhances the electrical conductivity of bridgmanite, increasing it by approximately an order of magnitude relative to that of dry samples. Extrapolation of the experimental data suggests that bridgmanite in the lower mantle contains less than 40–70 wt. ppm H 2 O near the top and at mid-mantle depths. These findings offer insight into potential hidden water reservoirs in Earth’s lower mantle.

• Nguyen, Adam; Heim, Joel Benjamin; Cordara, Gabriele; Chan, Matthew C.; Johannesen, Hedda & Charlesworth, Cristine [Vis alle 12 forfattere av denne artikkelen] (2026). Shared ligand-blocking mechanism but distinct conformational modulation by α5-targeting antibodies BIIG2 and MINT1526A. Structure. ISSN 0969-2126. doi: 10.1016/j.str.2026.08.001. Fulltekst i vitenarkiv
• Haraldsrud, Andreas & Wilson, Steven Ray Haakon (2026). From Memorisation to Mechanistic Reasoning in Biochemistry with METAL: An Integrated Framework for Course Design. ChemRxiv. ISSN 2573-2293. doi: 10.26434/chemrxiv.15008073/v1. Fulltekst i vitenarkiv Vis sammendrag

  Content-heavy biochemistry courses can reward memorisation without supporting students in constructing chemical explanations of biomolecular phenomena. This Perspective presents METAL (Mechanistic Explanation and Transfer through Aligned Learning), an integrated framework for redesigning content-heavy courses around explanation and transfer. We illustrate the framework through a fourth-semester biochemistry course organised around three recurring explanatory resources: intermolecular interactions and bonding, thermodynamic driving forces, and electron density. Examples from enzyme kinetics, structural modelling, weekly tasks, and an oral examination show how these resources were reused across increasingly demanding contexts. METAL offers instructors a practical route from topic coverage to courses in which students repeatedly build, test, and transfer mechanistic chemical explanations.

• Kneiding, Hannes & Badia, David Balcells (2026). Δ-Machine Learning for the Prediction of Metal Complex Properties. Chemistry - A European Journal. ISSN 0947-6539. doi: 10.1002/chem.71487. Fulltekst i vitenarkiv
• Mason, Ellis Joseph; Saint-Denis, Tyler G.; See, Matthew S.; Chen, Qingchuan; Balazs, Gabor & Raynaud, Christophe [Vis alle 9 forfattere av denne artikkelen] (2026). Pnictogen Atom Transfer within a Transition Metal Coordination Sphere: Efficient Routes to <i>η</i> ¹ -Phosphaazallene and <i>η</i> ¹ -Arsaazallene Complexes. Inorganic Chemistry Frontiers. ISSN 2052-1545. doi: 10.1039/d6qi02076c. Fulltekst i vitenarkiv Vis sammendrag

  A metal-mediated migration of pnictogen atoms Pn (Pn = P, As) to form phosphaazaallene and arsaazaallene complexes Cp*(CO)(IPr)Ru–Pn=C=N–Xyl results from clean reactions of the ruthenium carbene complex Cp*(XylNC)(IPr)RuCl ( 1 , XylNC...

• Ludwig, Philipp; Clot, Eric; Perutz, Robin N.; Raynaud, Christophe & Eisenstein, Odile (2026). Relations between H–C and M–C bond strengths: influence of the organic ligand and the metal. Coordination chemistry reviews. ISSN 0010-8545. 566. doi: 10.1016/j.ccr.2026.218137. Fulltekst i vitenarkiv Vis sammendrag

  This review describes the thermodynamics of C–H bond activation in various hydrocarbons, especially (poly)fluorinated benzenes, by transition metal complexes through experiments and computational studies with a focus on the latter. Experimental metal‑carbon bond dissociation enthalpies (BDEs), determined relative to an internal reference, were used to establish the relationship between H–C and M–C BDEs. In parallel, bond dissociation enthalpies or energies were computed with DFT methods. For a given metal complex and a set of sufficiently similar organic substrates a linear correlation with a characteristic slope RM-C/H-C was obtained. Since far more H–C BDEs are known than M–C BDEs, these correlations provide a powerful predictive tool. Both experimental and computational studies indicate that the slope is always greater than 1 and quantitatively agree on its value when comparisons could be made, suggesting a systematic thermodynamic preference for cleaving stronger hydrogen‑carbon bonds. The RM-C/H-C value is particularly high for (poly)fluorobenzenes, with the greatest increase in M–C BDE occurring when fluorine atoms are ortho to the M–C bond, as found by experiments. Values of RM-C/H-C almost up to 3 have been reported. The polarity of the M–C bond, greater than that of the H–C bond, is suggested to be the cause of the high value of RM-C/H-C and the associated observed high selectivity in C–H bond activation. Recent experimental studies suggested that Co is more selective than Rh and Ir for C–H bond activation in (poly)fluorobenzenes. A computational study of the thermodynamics of C–H activation in C6FnH6-n (n = 0, 5) by CpM(CO) (M = Co, Rh, Ir) confirms that RM-C/H-C is highest for Co and shows again a relation between RM-C/H-C and the polarity of the M–C bond. Additionally, the RM-C/H-C value is shown to be inversely related to the strength of the M–C bond since the Co–C BDE is the weakest for group 9 transition metals. Further studies are needed to confirm the generality of the finding that 3d transition metal complexes could be more selective in C–H activation than their heavier congeners. Correlations are also found between M–X and H–X (X = O, N) BDEs with slopes varying from 0.9 to 1.4. The ranking of M–X BDEs (M–C < M–N < M–O) is discussed as well as the magnitudes of the correlation slopes that are generally higher for aromatic substituents. Although this review is centred on reactions with thermodynamically controlled product distributions, some reactions are recognized in which kinetically controlled products follow thermodynamics. For all systems, computations appear to provide accurate information and can replace experiments if needed. Prediction of relative bond strengths in many organometallic species from knowledge of bond strengths for cognate organic molecules can be achieved.

• Jr, Andrew Pastusic; Skurtveit, Amalie & Koposov, Alexey Y. (2026). Comparative Study of Bi2S3 and Sb2S3 as Conversion/Alloying Anodes for Na-Ion Batteries. ACS Applied Energy Materials. doi: 10.1021/acsaem.6c02364. Fulltekst i vitenarkiv Vis sammendrag

  Bi- and Sb-based materials have gained a significant interest as anode materials for Na-ion batteries. Bi2S3 and Sb2S3 are isostructural and isovalent chalcogenides that should undergo similar conversion/alloying reaction with the Na-ion when placed in a battery. However, the effect of cation (Bi vs Sb), particle morphology, and electrolyte environment on (de)sodiation mechanisms and cycling stability remains poorly understood. Herein, a systematic study of several morphologies of Bi2S3 and Sb2S3 in two electrolyte systems for Na-ion batteries is presented. Bi2S3 exhibited distinct electrochemical plateaus associated with crystalline-crystalline phase transitions, clearly resolved by operando and ex situ X-ray diffraction, following a conventional Bi-based conversion/alloying pathway via Na3Bi and Na2S during sodiation and a back-conversion reaction culminating in NaBiS2 at the end of desodiation. In contrast, Sb2S3 rapidly lost long-range order and cycled predominantly in the amorphous regime. Ex situ total X-ray scattering and X-ray absorption spectroscopy revealed that the (de)sodiation involved the formation and rearrangements of amorphous Na–Sb–S networks approximated by NaSbS0.5, Na2S4, and ternary Na5–xSbS. In both systems, ether-based electrolytes improved the cyclability relative to carbonate-based electrolytes regardless of particle morphology and size, revealing that electrolyte choice plays a decisive role in controlling the performance of conversion/alloying anodes.

• Wen, Yabing & Norby, Truls (2026). Thermogravimetric analysis of the H/D isotope effect on hydration thermodynamics of Y-substituted BaZrO<inf>3</inf>. Solid State Ionics. ISSN 0167-2738. 445. doi: 10.1016/j.ssi.2026.117295. Fulltekst i vitenarkiv
• Aurbakken, Einar; Kristiansen, Håkon Emil; Kvaal, Simen; Camper, Antoine Yves Marie Charles & Pedersen, Thomas Bondo (2026). Ultrafast laser-driven quantum dynamics in positronium chloride. Journal of Chemical Physics. ISSN 0021-9606. 165. doi: 10.1063/5.0335998. Fulltekst i vitenarkiv Vis sammendrag

  We present a computational study of the laser-driven quantum dynamics of positronium (Ps), PsH, and PsCl at the time-dependent Hartree–Fock level of theory. To eliminate finite-basis effects and to properly capture continuum dynamics, we use a spherical polar pseudospectral representation. The multicomponent theory and its implementation are described in detail. We find that relative to H− and Cl−, respectively, the presence of the positron delays electron ionization in PsH, while slightly enhancing electron ionization in PsCl. In both cases, the positronic response is faster than that of the electrons. We propose that the formation of PsCl may be directly observed through photopositron spectra in the multiphoton regime, where PsCl peaks are expected at roughly twice the energy of Ps peaks, making PsCl clearly distinguishable from Ps. In the tunneling regime, however, photopositron rescattering peaks may only be distinguishable if the amount of Ps is sufficiently low.

• Litterst, Maximilian; Jannasch, Ramon; Balagopalan, Manjunath; Görbitz, Carl Henrik; Nilsen, Ola & Berland, Kristian [Vis alle 7 forfattere av denne artikkelen] (2026). Humidity-Tunable Organic Ferroelectric with Low Coercive Field. ACS Materials Letters. 8(7), s. 1982–1989. doi: 10.1021/acsmaterialslett.6c00243. Fulltekst i vitenarkiv Vis sammendrag

  As compared to their inorganic counterparts, organic ferroelectrics offer vast design freedom, enabling the creation of materials with unprecedented properties. Here, we present temperature- and humidity-dependent ferroelectric switching measurements on thin polycrystalline films of an organic ionic cocrystal that was identified by database mining as potentially ferroelectric. The experiments reveal exceptionally low coercive fields, down to ∼0.2 V/μm, depending on conditions, while maintaining reasonable remnant polarizations around 15 μC/cm2. We observe a pronounced dependence of the ferroelectric properties on switching frequency, temperature and, strikingly, ambient humidity. Interestingly, the ferroelectric behavior appears to be coupled to the complex electrical conductivity. We interpret our findings in terms of a multi-step polarization reversal mechanism, involving a combination of proton transfer and molecular rotations, where the former is thought to also be responsible for the observed long-range charge transport. These properties may find applications in new classes of tunable or environment-responsive ‘smart’ materials.

• Kidibule, Peter Elias; Klau, Leesa Jane; Costa, Thales; Aachmann, Finn Lillelund; Ringel, Marion & Melcher, Felix [Vis alle 11 forfattere av denne artikkelen] (2026). Biocatalytic Upcycling of Aspergillus niger Biomass with Proteases and Glucanases to Produce Chitin. ACS Sustainable Chemistry and Engineering. 14(29), s. 13124–13135. doi: 10.1021/acssuschemeng.6c02866. Fulltekst i vitenarkiv Vis sammendrag

  The large-scale production of citric acid using Aspergillus niger generates substantial quantities of fungal biomass, which remains an underutilized resource. In this study, we developed a tailored enzyme-based strategy to valorize A. niger biomass by selectively extracting chitin, while generating glucose-rich hydrolyzates suitable for fermentation. Comprehensive screening of 16 commercial proteases and glucanases led to the identification of optimal enzyme combinations and process conditions. At a 30 L scale, this process yielded a chitin-rich fraction representing 27% of the initial biomass. The extracted chitin was characterized using X-ray diffraction and 13C solid-state nuclear magnetic resonance (NMR) spectroscopy, revealing high crystallinity and purity. The chitin content of the chitin-rich fraction was quantified using newly established NMR calibration curves based on distinct carbon signals associated with the acetamido group (C-2, CH3, and C═O) and estimated to be on the order of 74%. The chitin-rich fraction was subsequently converted into chitosan with a degree of deacetylation of ∼55% (45% yield on a dry matter basis) and colloidal chitin (60% yield on a dry matter basis), with product properties similar to those of corresponding products derived from crustacean chitin. This study demonstrates the feasibility of enzyme-only extraction of fungal chitin and provides a scalable, sustainable approach for converting fungal biomass into high-value bioproducts.

• Santos, Denys E.S.; Firmino, Vinicius; Longo, Ricardo L. & Silva, Thereza Amelia Soares da (2026). A Numerical Implementation to Calculate Elastic Properties of Biological Membrane Simulations. Journal of Chemical Information and Modeling. ISSN 1549-9596. 66(14), s. 8203–8214. doi: 10.1021/acs.jcim.6c00143. Fulltekst i vitenarkiv
• Rosnes, Andreas; Jiang, Bo; Nguyen, Phuong D.; Wang, Luyang; Wenckstern, Holger Von & Prytz, Øystein [Vis alle 7 forfattere av denne artikkelen] (2026). Multiple Stages of Metal Exsolution from Nonstoichiometric Perovskites. Journal of the American Chemical Society. ISSN 0002-7863. 148(31), s. 33486–33495. doi: 10.1021/jacs.6c08762. Fulltekst i vitenarkiv Vis sammendrag

  Exsolution enables controlled solid-state precipitation of metal nanoparticles from metal oxides, resulting in materials that exhibit excellent catalytic properties for electrochemical energy conversion. The diverse characteristics of particles exsolved at different temperatures indicate complex mechanisms that remain unresolved. Through a series of in situ electron microscopy, synchrotron X-ray diffraction, and thermogravimetry experiments on La0.2Ca0.7Ti0.9Sc0.05Cu0.05O3−δ across nanoscale wedges to μm-sized powders, multiple stages of exsolution are deconvoluted with increasing thermal activation: (1) minor exsolution of anchored surface nanoparticles, (2) exsolution of endoparticles within the bulk, and (3) diffusion and coalescing in the bulk and at the surfaces. Reconstruction of the perovskite surface by formation of nanoscopic steps and terraces proceeds concurrently with endoparticle growth. Moreover, distinct exsolution characteristics are observed in the near-surface region and deeper within the bulk, resulting in spherically and orthorhombically shaped endoparticles, respectively.

• Talic, Belma; Dayaghi, Amir Masoud; Singh, Kalpana; Stefan, Elena; Sunding, Martin Fleissner & Malerød-Fjeld, Harald [Vis alle 7 forfattere av denne artikkelen] (2026). Chemical stability of BaZr1−xCexO3−δ-based electrolytes in pressurized CO2. Solid State Ionics. ISSN 0167-2738. 444, s. 1–7. doi: 10.1016/j.ssi.2026.117251. Fulltekst i vitenarkiv Vis sammendrag

  Acceptor doped barium cerates and zirconates are attractive electrolyte materials for use in proton ceramic electrochemical cells. However, the long-term stability of these materials may be compromised by their tendency to react with CO2. In this work, the chemical stability of the Zr-rich electrolyte materials BaZr0.8Ce0.1Y0.1O3−δ (BZCY81) and BaZr0.9Y0.1O3−δ (BZY10), and the Ce-rich electrolyte materials BaZr0.4Ce0.4Y0.2O3−δ (BZCY442) and BaZr0.4Ce0.4Y0.1Yb0.1O3−δ (BZCYYb4411) are studied in 10 bar CO2 at 500 °C for 150 h. X-ray diffraction and scanning electron microscopy analysis showed BaCO3 formation for the Ce-rich electrolytes, while the Zr-rich electrolytes showed excellent stability. The chemical stability of the Zr-rich electrolytes was further confirmed under 10% H2 in CO2 (10 bar) at 800 °C. Addition of NiO sintering aid to the Ce-rich electrolytes did not have a major impact on the chemical stability although the amount of BaCO3 formation appeared to be slightly reduced.

• Roen, Stine; Strandbakke, Ragnar; Norby, Truls & Polfus, Jonathan (2026). Deconvoluting electrode polarization resistances underestimated due to electronic leakage in proton ceramic cells. Electrochimica Acta. ISSN 0013-4686. 575, s. 1–9. doi: 10.1016/j.electacta.2026.149534. Fulltekst i vitenarkiv Vis sammendrag

  Proton ceramic cells lose faradaic efficiency through electronic leakage in the electrolyte that electrochemical impedance spectroscopy cannot resolve directly. Proton conducting electrolytes such as BaZr0.7Ce0.2Y0.1O3 δ (BZCY721) exhibit non-negligible p-type electronic conductivity that short-circuits the electrode polarization processes, causing systematic underestimation of their impedances. Here, we apply a correction procedure in which the electronic resistance is placed in parallel with the faradaic resistances in equivalent-circuit analysis, thus yielding true electrode polarization resistances. The procedure is applied to a symmetric cell comprising porous Ba0.95La0.05Fe0.7Ni0.2Zn0.1O3 δ (BLFNZ) electrodes on BZCY721 and the ionic and electronic transport numbers are obtained by fitting the measured total electrolyte conductivity based on defect chemistry and transport equations. Accounting for the electronic short-circuit markedly alters the deconvoluted electrode polarization resistances, activation energies, pre-exponential factors, and reaction orders. The apparent electrode polarization resistance is underestimated by approximately one order of magnitude at 600◦C, and the activation energy is reduced from the apparent 1.3 eV to 0.8 eV. The corrected charge-transfer and mass-transfer conductances are consistent with proton transfer (p0O2 and p1/2H2O dependences) and combined oxygen exchange and oxide ion diffusion in the electrode (p1/4O2 and p0H2O dependences), respectively. The impact of the electronic leakage is quantified by equivalent circuit analysis of the electronic and faradaic conductances.

• Wang, Sen; Li, Shiying; Geng, Rui; Zhou, Bo; Wang, Pengfei & Qin, Zhangfeng [Vis alle 10 forfattere av denne artikkelen] (2026). The smallest Ni species triggering selective hydrogenation of CO2 to methane: Ni dimer embedded in MFI and enhancement of MnOx. Cuihuà xuébào. ISSN 0253-9837. 87, s. 113–125. doi: 10.1016/S1872-2067(26)65095-4. Fulltekst i vitenarkiv
• Cibinel, Luca; Linjordet, Trond; Pensar, Johan; Badia, David Balcells; Bin, Riccardo De & Ell, Basil (2026). tmQM-RDF Data Set: A Knowledge Graph Representing Transition Metal Complexes. Journal of Chemical Information and Modeling. ISSN 1549-9596. 66(13), s. 7524–7538. doi: 10.1021/acs.jcim.6c01281. Fulltekst i vitenarkiv Vis sammendrag

  Transition metal complexes (TMCs) have wide-ranging practical utility in chemistry, with possible applications that range from catalysis to medicinal chemistry. The study of TMCs and their properties is thus a field rich with potential, one in which machine learning and computational approaches can offer a substantial aid. For this reason, appropriate and accessible data sets, collecting a wide range of information, are required in order to facilitate the effective analysis and investigation of such compounds. This paper contributes to the data modeling effort via the introduction of the transition metal quantum mechanics RDF (tmQM-RDF) data set, a knowledge graph constructed using the Resource Description Framework (RDF) vocabulary which collects rich and detailed descriptions of approximately 60k TMCs. These descriptions are both qualitative and quantitative, encompassing the compositional nature of TMCs as well as the entirety of their molecular graphs. The Python package tmqmrdfdata is released together with the knowledge graph to provide a user-friendly interface. An example of the power of the proposed representation is presented, showcasing how the information available in tmQM-RDF can be exploited for TMC manipulation tasks, achieving promising performance even with relatively simple probabilistic models.

• Denjean, Aurore Evelyne Francine; Badia, David Balcells & Flores, Ainara Nova (2026). Impact of metal and active site configurations in hydrogenation reactions with N-doped graphene single atom catalysts. Journal of Materials Chemistry A. ISSN 2050-7488. 14(12), s. 6885–6893. doi: 10.1039/d5ta08094k. Fulltekst i vitenarkiv Vis sammendrag

  Hydrogenation reactions are well-established transformations in both homogeneous and heterogeneous catalysis and are increasingly explored using single-atom catalysts (SACs). Despite this progress, a comprehensive understanding of the underlying reaction mechanisms remains limited, often restricted to specific systems. Moreover, the precise nature of the active sites is elusive, and their reactivity may be influenced by varying coordination numbers, hetero-atom doping, and other factors. To gain insight into hydrogenation reactions in nitrogen-doped graphene-based SACs, we conducted a thorough investigation into hydrogen transfer across Fe, Co, Mn, and Ru systems, considering different charges, spin states, pyrrolic and pyridinic sites. Our findings reveal substantial deviation from conventional homogeneous and heterogeneous systems, with SACs being strongly influenced by the nature of the active site. Analyses using Natural Bond Orbitals (NBO), natural charge, and natural decomposition analysis (NEDA) highlighted differences in nitrogen-metal interactions as a key factor driving the observed reactivity variations between Pyrr and Py systems, as well as between Ru and 1st-row metals.

• Krishnan, Aparna; Kristiansen, Håkon Emil; Peyton, Benjamin G.; Crawford, Thomas Daniel & Pedersen, Thomas Bondo (2026). Chemical Interpretation of Time-Dependent Coupled-Cluster Theory. Journal of Physical Chemistry A. ISSN 1089-5639. 130(32), s. 6475–6495. doi: 10.1021/acs.jpca.6c03228. Fulltekst i vitenarkiv Vis sammendrag

  While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atoms and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does not offer a straightforward interpretation in chemical terms. This should be contrasted with conventional time-independent equation-of-motion coupled-cluster or frequency-dependent response models where a simple eigenvector analysis readily reveals the dominant orbital-excitation character of individual excited states. We fill this gap by expanding the left and right coupled-cluster functions in a Slater-determinant basis, thus allowing for a time-dependent generalization of configuration weights that can be used to track populations throughout a simulation. The same expansions are used to decompose the time-dependent electric-dipole moment and autocorrelation function, providing a computationally straightforward approach to the assignment of absorption peaks to orbital transitions for single-reference systems. At the time-dependent coupled-cluster singles-and-doubles level of theory, we demonstrate the power of the proposed methodology by assigning valence lines in the linear absorption spectra of four ten-electron molecules (HF, H2O, NH3, and CH4) with different point-group symmetries, validating the assignment by comparison with equation-of-motion coupled-cluster singles-and-doubles theory. In addition, core-level excitations are assigned for HF, H2O, and NH3. Finally, the usefulness of time-dependent configuration weights is illustrated by applications to an impulsive stimulated X-ray Raman scattering process in the Ne atom and to a transient pump–probe spectrum of the HF molecule.

• Mikkelsen, Jonas E. S.; Reine, Simen; Pedersen, Thomas B. & Jensen, Frank (2026). Extending Atom–Atom Polarizabilities to Frequency-Dependent Coupled Cluster and MCSCF Response. Journal of Chemical Theory and Computation. ISSN 1549-9618. 22(14), s. 7217–7229. doi: 10.1021/acs.jctc.6c00903. Fulltekst i vitenarkiv Vis sammendrag

  The methodology for calculating distributed atom–atom polarizabilities within the minimal basis iterative Stockholder partitioning framework is extended to coupled cluster (CC2, CCSD, CC3) and multiconfigurational self-consistent field (MCSCF) wave functions, as well as to frequency-dependent perturbations. The bond capacity, defined as the rank-0 atom–atom polarizability, is benchmarked on small molecules at equilibrium geometries, where various DFT functionals show good agreement with the CC3 reference. The same conclusion holds when probing geometry dependence through a change in the bond angle or dihedral angle, but a significant deviation is observed between the methods for reaction pathways such as SN2. The MCSCF implementation is used to study the values for bond breaking, where the rank-0 contribution to the molecular dipole polarizability is found to dominate for various systems. Non-nuclear sites for describing out-of-plane polarizability at the charge-only level are also explored but found to be ineffective with ab initio-derived parameters. Dynamic bond capacities at real and imaginary frequencies are presented and display method dependence consistent with that of the static values.

• Rasheed, Mouhammad Abu; Cao, Ning; Gerz, Isabelle; Deplano, G.; Signorile, M. & Flores, Ainara Nova [Vis alle 13 forfattere av denne artikkelen] (2026). Unraveling cyclohexane peroxidation pathways over a pMMO-inspired Cu-N4 complex: combined experimental and computational study. Journal of Catalysis. ISSN 0021-9517. 457. doi: 10.1016/j.jcat.2026.116813. Fulltekst i vitenarkiv Vis sammendrag

  The reactivity of a Cu–N4 complex with an imidazole-based ligand, inspired by the mono-CuB site suggested for particulate methane monooxygenase (pMMO), has been studied by catalytic testing, UV–Vis and XAS spectroscopies and DFT methods. The Cu–N4 complex was synthesized in Cu(I) and Cu(II) initial oxidation states, referred to as 1 and 2, respectively. Both were tested for cyclohexane (CyH) oxidation in acetonitrile (MeCN) at 25 °C and ambient pressure, using H2O2 as co-substrate. 1 showed higher activity in CyH oxidation than 2, with both forming cyclohexyl hydroperoxide (Cy–OOH) as the main product. In situ ultraviolet–visible (UV–Vis) and X-ray absorption (XAS) spectroscopies support a Cu(I)/Cu(II) redox cycle triggered by the excess amount of H2O2. Starting from 2, a slow reduction to Cu(I) and distinct Cu(II) signals, compared to those observed with 1, were detected using operando UV–Vis spectroscopy. Density functional theory (DFT) results suggest both Fenton- (via •OH and •OOH) and Cu(II)–oxyl-mediated reactions from 1 leading to C–H oxidation and H2O2 disproportionation. Kinetic data at 30 min of reaction indicate a ∼1st order reactivity with respect to H2O2 and Cu concentrations, and a fractional (∼0.5) order with respect to CyH, in line with the mechanism proposed by DFT calculations. These reaction orders change at 240 min of reaction, indicating catalyst decomposition by ligand oxidation, hydrolysis, or aggregation. This study highlights the importance of preventing the reaction of Cu(II)–oxyl with H2O2 and Fenton-type chemistry for efficient and selective oxidation of C–H to alcohol, providing hints for further catalyst design.

Se alle arbeider i NVA

• Skogvoll, Vidar & Haraldsrud, Andreas (2026). Lære med KI. Universitetsforlaget. ISBN 9788215076928. 208 s. Fulltekst i vitenarkiv

Se alle arbeider i NVA

• Tellgren, Erik (2026). Generalized meta-GGAs/ELFs as well as regularized density-potential inversion. Fulltekst i vitenarkiv Vis sammendrag

  Early result on tensor generalizations of the Electron Localization Function for chemical interpretation and visualization. These results are the first steps towards new density-functional approximations within the new framework of tensor-GGAs. I also talk about recent results on error propagation in density-potential inversion within the mathematically rigorous framework of Moreau-Yosida regularization.

• Olsbye, Unni (2026). Partial oxidation of alkanes and alkenes over enzyme-inspired Cu-MOFs. Fulltekst i vitenarkiv
• Olsbye, Unni (2026). Functionalisation of UiO-66/67 MOFs for catalysis (bis). Fulltekst i vitenarkiv
• Shilpa, Kumari & Olsbye, Unni (2026). Controlling Mass-transport properties and defects in zeolites by secondary treatment methods and their impact on catalytic performance. doi: https:/www.feza2026.org/programme-main. Fulltekst i vitenarkiv Vis sammendrag

  Reducing diffusion limitations in zeolites is critical to enhancing catalyst activity and stability in commercial applications aimed at meeting current energy and chemical needs. One solution is to decrease crystal size or introduce mesopores to generate hierarchical structures, but the syntheses require complex protocols and chemicals, limiting their yields and acidity. Here, we discuss alternate procedures involving secondary growth techniques to overcome diffusion barriers in zeolite crystals.

• Olsbye, Unni (2026). MOFs for catalysis – experience and prospects. Fulltekst i vitenarkiv Vis sammendrag

  The publication of iso-reticular, functionalized Metal-Organic Frameworks (MOFs) in 2002, inspired an enormous research effort and was among the pioneering works awarded with the Nobel Prize in Chemistry in 2025. Catalysis is the target of one research line, and in the pursuit of suitable candidates, our group successfully developed the UiO-66 series of Zr-MOFs, which showed exceptional chemical, thermal and mechanical stability, and was published in 2008. Today, more than 200 different Zr-MOF materials have been reported. Zr-MOFs provide confinement effects similar to those of zeolites, yet having distinct chemical properties such as the Lewis acid feature of the ZrIV-O nodes, as well as their lower Brønsted acid strength compared to zeolites. In our group, Zr-MOFs have been studied as model catalysts for small molecule conversion reactions, aiming to disclose mechanistic detail and site – activity correlations as tools for catalyst design. Recent examples include CO2 valorisation, ethene oligomerization and enzyme-inspired partial oxidation of light hydrocarbons. This lecture will contain examples of insight obtained from such studies, yet also point out challenges related to the chemical versatility, dynamic nature and complexity of functionalized Zr-MOFs.

• Kosler, Josef; Sjåstad, Anja Olafsen; Fjellvåg, Øystein Slagtern; Frommen, Christoph & Hauback, Bjørn Christian (2026). Study of Magnetic and Structural Properties of Ho1-xNdxVO3 for Hydrogen Liquefaction. Fulltekst i vitenarkiv
• Kumar, Abhishek; Fjellvåg, Helmer; Deledda, Stefano; Hauback, Bjørn Christian & Sjåstad, Anja Olafsen (2026). Composition-Tuned Phase Evolution in BCC (TiVZrNb)1-xMx HEAs (M = Ni, Fe, Mn, Co, Cr). Fulltekst i vitenarkiv
• Badia, David Balcells (2026). Generative AI for transition metal chemistry ( making the novel, exceptional ? ). Fulltekst i vitenarkiv
• Safy, Mohamed E. A.; Flores, Ainara Nova & Badia, David Balcells (2026). How Mechanistic Understanding Guides the Design of New CO2-to-Methanol Catalysts. Fulltekst i vitenarkiv
• González, Lucía Morán (2026). Mini-Symposium for Machine Learning in Chemistry. doi: https:/memento.epfl.ch/event/mini-symposium-for-machine-learning-in-chemistry/. Fulltekst i vitenarkiv
• Toktamyssova, Alina; Wragg, David Stephen; Kathribail, Anish Raj & Koposov, Alexey (2026). Battery-Grade Hard Carbon for Na-ion Batteries. Fulltekst i vitenarkiv Vis sammendrag

  Compared to its well spread Li-ion batteries (LIBs) predecessor, Na-ion batteries (NIBs) technology offers a potentially more environmentally friendly alternative with some performance advantages. Cost-effectiveness, safety, balance of power and energy density make NIBs as a preferable option for use in large-scale energy storage systems. Currently, the research in the field of NIBs is mainly focused on active materials with the aim of improving performance characteristics. Among many materials used for NIBs anodes, hard carbon (HC) materials are the most popular choice for commercial batteries or prototypes. However, the choice of precursors severely affects the electrochemical performance of these materials, making direct preparation of HC with programmed properties almost impossible. In this study, a comprehensive evaluation of potential precursors for HC anodes that are accessible in Norway will be beneficial to the greater scientific community. The application of a wide variety of characterization techniques for the different HC materials will help reinforce the basic understanding by deepening the comprehension of the basic relationships between the precursor, processing into HC, and final cell characterizations. It will be possible to fully correlate structural features with electrochemistry through operando characterization. The selection of the precursors for the project was driven by their scalability and local availability: they come from domestic sources, including industrial carbon provided by the industry partners and forestry waste. The main outcome of the proposed research is the development of low-cost battery-grade HCs with low environmental impact, stable and predictable electrochemical performance.

• González, Lucía Morán; Kneiding, Hannes; Badia, David Balcells & Flores, Ainara Nova (2026). High-Throughput Computational Screening of Bifunctional Catalysts for CO₂ Hydrogenation. doi: https:/ccsc2026.github.io/. Fulltekst i vitenarkiv
• Jha, Gautam (2026). DFTB Parameterization Framework for Actinide Molten Salts. Fulltekst i vitenarkiv Vis sammendrag

  Actinide fuel salts are a crucial part of the molten salt reactors. However, the chemistry of these salts under high temperature environments are under explored as complex electronic structure of actinides make it quite difficult to study the evolution of their molten structure for long timescale at Density Functional theory level. Semi-empirical methods such as Density Functional Tight Binding (DFTB) exist which can probe the underlying chemistry with long timescale dynamics but it lacks the required parameters. We have developed a particle swarm optimization based parametrization framework and calculated the DFTB parameter set for actinide and halide interactions which were verified with geometrical optimizations and thermodynamic reaction enthalpies spanning multiple oxidation states of actinides, and radial distribution function verifications from long timescale dynamics simulations of the fuel salts.

• Jha, Gautam (2026). Importance of Kinetic Energy Tensor in Chemistry. Fulltekst i vitenarkiv Vis sammendrag

  Understanding the bonding in chemical systems is one of the prime focus of quantum chemistry and most of the current analyzes are developed on the premise of density functional theory (DFT). DFT relies heavily on the exchange correlation (XC) functionals where the exchange energy is calculated from the Taylor expansion of a spherically averaged exchange hole which eliminates information about the anisotropy of the related properties of the exchange hole. The Taylor expansion expresses the exchange hole curvature in terms of kinetic energy density. Several formulations exist which connect the bonding scenarios to kinetic energy density, such as electron localization functions (ELF). Here, we have investigated bonding in chemical systems by taking the tensor forms of the kinetic energy density rather than the scaler form calculated by spherical averaging. This approach provides us with additional insights such as anisotropy of the bonding modes and opens the path for inclusion of exchange hole anisotropy in kinetic energy based Meta-GGA DFT functionals.

• Nordholm, Sture; Baerends, Evert Jan; Burke, Kieron; Gill, Peter; Gori-Giorgi, Paola & Grimme, Stefan [Vis alle 18 forfattere av denne artikkelen] (2026). The rocky path of DFT into chemistry—Discussions at a symposium and reflections on a circular journey in honor of Axel Becke 1953–2025. Journal of Chemical Physics. ISSN 0021-9606. 165(5). doi: 10.1063/5.0337560. Fulltekst i vitenarkiv Vis sammendrag

  We summarize a recent symposium on density functional theory for electronic structure in chemical applications and honor a key contributor, Axel Becke. The theory of electronic structure is entirely quantum mechanical and, in its original wave function form, runs into mathematical and numerical problems due to high spatial dimensionality, as each electron adds three new coordinates. The approximate reduction of dimensionality in the form of density functional theory (DFT) was first proposed in the mid-1920s but took 40 years to be verified as possible in principle. The development of increasingly accurate functionals, expressing the electronic energy in terms of the density of the electrons, was initially driven by the physics community, but after a series of innovations, including (i) going from local to non-local exchange–correlation energy functionals and (ii) partial retention of exact exchange in terms of wave functions, there was a breakthrough in the early 1990s, and leading quantum chemists accepted DFT. The resulting improved ability to solve chemical problems by computation was rewarded with a Nobel Prize to Walter Kohn and John Pople in 1998. Given the many controversies surrounding the introduction of DFT into chemistry, a symposium was held at the Royal Swedish Academy of Sciences on November 7 and 8, 2024, to look back at the barriers and breakthroughs and identify the key contributors and their advancements. Axel Becke played a major role in bringing DFT into chemistry. We record the unique breadth and depth of the discussions at the symposium and the role of Becke, whose life ended a year thereafter.

• Franco, Mauricio Portiolli; Garcia, Gabriela; Braga, Ataualpa Albert Carmo & Flores, Ainara Nova (2026). COMPUTATIONAL INSIGHTS INTO CO2 TO ACETATE VIA MANGANESE- CORROLE ELECTROCATALYSIS. doi: https:/iccc2026.com/. Fulltekst i vitenarkiv Vis sammendrag

  The electrocatalytic reduction of CO2 into value-added C2 products, such as acetate, represents a promising strategy for carbon capture and utilization aligned with global sustainability goals. However, achieving high selectivity and efficiency remains challenging due to the thermodynamic stability of CO2 and the mechanistic complexity associated with C–C bond formation. A notable example is a manganese–corrole complex immobilized on carbon paper, which has been reported to produce acetate as the major product at potentials more positive than −1.50 V vs. Fc/Fc+, together with methanol and CO. At −1.65 V vs. Fc/Fc+, however, molecular hydrogen replaces CO in the product distribution. Based on the experimental reports,1 the proposed mechanism involves C–C coupling via CO₂ addition to a metallocarboxylic acid intermediate (Mn– COOH), forming the hydrogen oxalate anion (HC2O4-), which is then further reduced to acetate. In this work, we present a DFT investigation of the mechanism for the CO2 electroreduction to C1 and C2 products. Calculations were performed using the PBE/def2-TZVP//B3LYP/def2-SVP level of theory, including D3BJ and SMD(AcCN). Since catalysis is experimentally observed only in the presence of both CO2 and H2O, the proton source was modeled as H2CO3. Redox potentials were computed using isodesmic reactions referenced to the calculated Fc/Fc⁺ redox couple. The results reveal a sequence of Mn–CO and Mn–CHO intermediates in which the initial formation of the Mn–CO adduct is thermodynamically accessible, while subsequent protonation and C– O bond activation steps display moderate barriers that are sensitive to the applied potential. A Comparison of the relative stabilities of Mn–CO versus more reduced Mn– C species clarifies why CO emerges as a product within a specific potential window, and why further reduction toward fully hydrogenated products is disfavored.

• Cezar, Henrique Musseli (2026). Integrative modelling of amphiphiles with metainference. Fulltekst i vitenarkiv Vis sammendrag

  Extracting high-resolution structural information from small-angle scattering often relies on fitting analytical models, such as core-shell models, to the scattering data. While successful for many systems, this approach becomes challenging for amphiphiles where the packing is complex or unknown. In these cases, molecular simulations can be of great help, providing models with atomic-level detail. However, the quality of the models depends on the quality of the underlying force fields and the simulated time scales, and agreement with scattering curves is, in principle, not guaranteed. In this tutorial, I present metainference [1] as a solution to bridge molecular dynamics simulations and experimental data. Metainference is a Bayesian framework that enhances sampling by using experimental data (for example, SAXS and SANS) to bias the simulation toward the correct structural ensemble, compensating for potential force field inaccuracies. I will outline the methodology for performing these simulations and briefly cover simulation setup and practical workflows with PLUMED. [2] The capabilities of this approach will be illustrated by recent applications. I will demonstrate how this method allows one to resolve ensembles without a priori assumptions. This includes unusual shapes such as the toroidal and multi-domain structures found in Triton X-100 [3] or the stacked assemblies of triphenylene-based amphiphiles driven by π-stacking. [4] These examples highlight how integrative modeling can aid the interpretation of scattering data for complex soft-matter systems. References [1] Bonomi et al., Sci. Adv. 2016, 2, e150117. [2] Cezar & Cascella, J. Chem. Inf. Model. 2023, 63, 4979–4985. [3] Cezar et al., Small Struct. 2025, 6, 2400553. [4] Cezar et al., ChemRxiv 2025, DOI: 10.26434/chemrxiv-2025-l9qzc-v2 (under review).

• Cascella, Michele (2026). A Multi-scale view on Grignard Chemistry. Fulltekst i vitenarkiv
• Mishra, Mochan; Berdiell, Izar Capel; Bazioti, Kalliopi & Koposov, Alexey (2026). Revealing electrolyte-dependent behavior of Sn-based CA anodes for Na-ion batteries. Fulltekst i vitenarkiv
• Ewerhardt, Patrick & Polfus, Jonathan M. (2026). Identifying Reaction Pathways in Patterned Ni and Pd Electrodes on BaZr0.7Ce0.2Y0.1O3-δ. Fulltekst i vitenarkiv
• Dalum, Alf Seljenes; Olsen, Kjetil Steihaug; Petterson, Mirjam Nikoline; Olsen, Lasse Mork; Bornø, Geir & Samdal, Ingunn Anita [Vis alle 8 forfattere av denne artikkelen] (2026). Algeoppblomstringen i Nord-Norge våren 2025—hva har vi lært, og er vi klare til neste runde? Norsk veterinærtidsskrift. ISSN 0332-5741. 138, s. 90–93. doi: https:/nvt.vetnett.no/journal/2026/2/m-591/Algeoppblomstringen_i_Nord-Norge_v%C3%A5ren_2025_%E2%80%93_hva_har_vi_l%C3%A6rt,_og_er_vi_klare_til_neste_runde. Fulltekst i vitenarkiv
• Svenum, Ingeborg-Helene; Dahl, Øystein; Sunding, Martin Fleissner; Killi, Veronica Anne-Line Kathrine; Grandcolas, Mathieu & Andreassen, Magnus [Vis alle 10 forfattere av denne artikkelen] (2026). Operando insight into Fermi-level (un)pinning at Ta3N5/NiOx/electrolyte interfaces during photoelectrochemical water splitting. Fulltekst i vitenarkiv
• Wang, Luyang; Sun, Xinwei & Norby, Truls (2026). Surface protonic conduction on oxide and nitride materials at elevated temperatures. Fulltekst i vitenarkiv
• Wragg, David Stephen; Kathribail, Anish Raj; Berdiell, Izar Capel; Koposov, Alexey & Toktamyssova, Alina (2026). In situ and Operando studies of Hard Carbon. Fulltekst i vitenarkiv
• Skurtveit, Amalie; Berdiell, Izar Capel; Khairnar, Abhishek; Amrheim, Simon; Peters, Simone & Gottlinger, Mara [Vis alle 9 forfattere av denne artikkelen] (2026). Inorganic Coatings of Sulfide-Based Solid Electrolytes Through Atomic Layer Deposition. Fulltekst i vitenarkiv Vis sammendrag

  Solid-state batteries (SSBs) are regarded as a promising next-generation energy storage technology, offering a safer, more sustainable, and potentially cost-effective alternative compared to conventional Li-ion batteries (LIBs). The key component for high-performing SSBs is the solid-state electrolyte (SSE) with targeted properties (such as electrochemical stability window, performance, and safety). However, introduction of SSE also brings new challenges related to ionic conductivity, processability, recyclability, and the interface between the active material and the SSE that needs to be carefully controlled. These challenges are addressed with the FUNCY-SSB (FUNctional Coatings of sulfide electrolYtes for lithium Solid-State Batteries) project.

• Skurtveit, Amalie; Jr, Andrew Pastusic; Brennhagen, Anders; Maddar, Faduma M.; Mohn, Chris Erik & Karmakar, Abhoy [Vis alle 13 forfattere av denne artikkelen] (2026). Hidden Na5SbSe Unlocks Sb2Se3 Anodes for Na-Ion Batteries. Fulltekst i vitenarkiv Vis sammendrag

  Antimony selenide (Sb2Se3) is a promising alternative to commonly used NIB anodes, storing 12 Na+ per formula unit, to achieve a capacity of 670 mAh g-1. The (de)sodiation mechanism is very complex: the material progresses through multiple phases when interacting with Na+, including intercalation, con-version, and alloying reactions. These multiple chemical transformations may kinetically limit the material at high rates, however, Sb2Se3 can deliver almost 150 mAh g-1 at 5000 mA g-1. Understanding this unusual behavior is important not only to rationalize the electrochemical performance, but also for the design of other materials capable of working at high (dis)charge rates. Meanwhile, subtle phase transitions or transformations of active battery materials can be traced in operando X-ray diffraction (XRD), which enables the extraction of real-time information about potentially hidden mechanistic pathways, including the discovery of new materials. In this study, Na5SbSe was discovered as the main sodiated product of Sb2Se3 anodes. Na5SbSe is predominantly composed of Na-ions and has a highly flexible composition (breathing effect) that unlocks the exceptional high rate performance of Sb2Se3 anodes

• Pedersen, Thomas Bondo; Aurbakken, Einar; Kristiansen, Håkon Emil; Kvaal, Simen & Camper, Antoine Yves Marie Charles (2026). Mean-field theory of ultrafast laser-driven quantum dynamics in positronium chloride. Fulltekst i vitenarkiv
• Rogowska, Melania & Sønsteby, Henrik Hovde (2026). Atomic layer deposition of BaSnO₃ using novel metal-organic precursors: towards FeFET and FTJ integration. Fulltekst i vitenarkiv
• Wang, Luyang; Jiang, Bo; Ferriday, Thomas & Norby, Truls (2026). H2O-modulated surface conduction of NiO: hydration and hydroxylation from ambient to elevated temperatures. Fulltekst i vitenarkiv
• Pedersen, Thomas Bondo; Kvaal, Simen & Kristiansen, Håkon Emil (2026). Making Chemical Sense of Coupled-Cluster Dynamics. Fulltekst i vitenarkiv
• Tveit, Svein (2026). Forsøk til bruk i naturfag og kjemi. Fulltekst i vitenarkiv Vis sammendrag

  Kurs for mentorer i Ent3r

• Tveit, Svein (2026). Forsøk i laboratoriet der elever i kjemi programfag får gjøre vurderinger ut ifra prinsipper for grønn kjemi. Fulltekst i vitenarkiv Vis sammendrag

  Årsmøte NKS faggruppe for kjemiundervisning

• Fiskum, Kirsten & Tveit, Svein (2026). Opplæringsmateriell for kjemikaliesikkerhet. Fulltekst i vitenarkiv Vis sammendrag

  Årsmøte NKS faggruppe for kjemiundervisning

• Fiskum, Kirsten; Tveit, Svein & Sørborg, Øystein (2026). Kjemikalisikkerhet (Kvinnherad). Fulltekst i vitenarkiv Vis sammendrag

  Webinar om kjemikaliesikkerhet for lærere i Kvinnherad kommune

• Norby, Truls & Wen, Yabing (2026). Space Charge Layer Impedance of the Solid-Solid Electrode-Electrolyte Interface. Fulltekst i vitenarkiv
• Norby, Truls & Pedersen, Madeeha Khalid (2026). Defect Chemistry for Inherently Disordered LLZO Solid-State Li-Ion Electrolytes. Fulltekst i vitenarkiv
• Monakhov, Eduard; Sønsteby, Henrik Hovde & Aarvik, Selma (2026). Synthesis and Characterization of Magnetron-Sputtered Cu-Zn-O Thin Films for Tandem Solar Cell Applications. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  This project investigates the Cu-Zn-O system as a potential top-layer material for silicon-based tandem solar cells, with the objective of achieving a band gap close to the optimal 1.7 eV. Using reactive dual RF magnetron sputtering, thin films were synthesized with varied target power (0-100W) and working pressure (1-15.5 mTorr), attempting to find the most suitable parameters for high quality film growth. The research successfully synthesized polycrystalline films within the CuxZn1−xO semiconductor alloy system and demonstrated that the band gap can be tuned in the 1.3-3.3 eV range by adjusting the Cu:Zn ratio. Characterization revealed that higher pressure sputtering promoted better crystallinity across all compositions, increased crystallite sizes and lowered sub-band gap absorption. This resulted in samples achieving a 1.6 eV band gap with good crystallinity. A structural transition from monoclinic (CuO) to hexagonal wurtzite (ZnO) was observed between x∼0.6 and x∼0.3 across the deposition series. The study also identified target poisoning as a significant factor influencing film composition and sputtering rates, particularly at lower pressures. All films exhibited high resistivity when undoped. The band gap tunability, combined with promising structural characteristics through optimized sputtering parameters, establishes CuxZn1−xO as a material system for further exploration in the tandem photovoltaic field.

• Njoroge, Peter Ng'ang'a; Olsbye, Unni; Prodinger, Sebastian & Svelle, Stian (2026). Rational Design of Mordenite: Linking Synthesis Parameters, Framework Properties, Copper Speciation and Methane-to-Methanol Performance. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  The selective conversion of methane to methanol (MTM) under mild conditions remains one of the major challenges in heterogeneous catalysis due to the C-H bond strength in methane and hence, the tendency of methanol to undergo overoxidation. Among the catalyst systems investigated for this transformation, Cu-exchanged zeolites, particularly Cu-mordenite (Cu-MOR), have emerged as promising materials because of their ability to stabilize reactive copper-oxo species within confined microporous environments. Despite extensive investigation, substantial differences in methanol productivity are reported for nominally similar Cu-MOR catalysts, highlighting the absence of consistent and transferable synthesis-structure-activity relationships. In particular, the influence of zeolite synthesis history and framework formation on copper speciation and subsequent catalytic performance remains insufficiently understood. This thesis addresses this challenge through a synthesis-driven investigation of mordenite zeolites, focusing on how hydrothermal synthesis parameters such as structure directing agents and aging time influence framework formation, aluminium siting, copper incorporation, and methane activation. Rather than relying on commercially sourced materials, all zeolites investigated in this work were synthesized in-house under systematically controlled conditions. The work specifically examines the influence of inorganic structure-directing agents (ISDA), gel aging, and isomorphous framework substitution on the resulting framework topology, pore architecture, acidity, and local coordination environments. A combination of advanced characterization techniques, including diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), electron paramagnetic resonance (EPR), X-ray absorption spectroscopy (XAS), X-ray diffraction (XRD), solid-state nuclear magnetic resonance (ssNMR), Raman spectroscopy, nitrogen adsorption, and MTM testing, was employed to establish direct synthesis-structure-activity relationships. The obtained results demonstrate that variations in synthesis conditions lead to significant differences in aluminium distribution and framework ordering, which subsequently govern copper speciation as well as the nature of the active Cu species. The findings reveal that synthesis-induced framework variations strongly influence the stabilization of mono-, and di-meric, copper species within the MOR framework and thereby determine extent of methane activation and thus methanol productivity. Differences in aging conditions and inorganic structure-directing agents were found to alter aluminium siting and Brønsted acidity, leading to measurable differences in copper incorporation and catalytic behaviour during methane-to-methanol conversion. Furthermore, isomorphous site substitution using heteroatoms such as Ga and Fe demonstrated how subtle modifications to framework composition influence crystallinity, copper speciation, and catalytic performance. Collectively, the results demonstrate that methane-to-methanol performance in CuMOR cannot be optimized solely through adjustment of copper loading or reaction conditions but is intrinsically governed by the synthesis history and directly linked to the framework formation. The zeolite framework must therefore be regarded not as passive support, but rather as an integral component of the catalytic system that dictates active-site formation, copper reactivity, and methane activation behaviour. Ultimately, this work establishes a unified synthesis-framework-activity relationship for Cu-MOR based materials and provides design principles for the rational development of improved methane activation materials and other framework-controlled catalytic systems.

• Guren, Marthe Grønlie; Bore, Sigbjørn Løland; Renard, Francois & Sveinsson, Henrik Andersen (2026). Energy dissipation at the atomic scale explains how fracture energy depends on crack velocity in silica glass. arxiv.org. doi: 10.48550/ARXIV.2605.03457. Fulltekst i vitenarkiv Vis sammendrag

  The fracture energy of brittle materials rises with crack velocity, and this effect is typically attributed to surface roughening from path instabilities. Here we show, using molecular dynamics simulations of silica glass with a first-principles machine learned interatomic potential, that the structural fracture energy rises by up to 33 % already below the branching threshold, showing that fracture energy is not a constant material property. This rise in fracture energy is roughly equally partitioned between an increase in the intrinsic surface energy density and nanoscale roughening that increases the real fracture surface area. Results demonstrate that dynamic fracture in silica glass increases the fracture energy not merely by creating more apparent surface, but also by creating a fundamentally different surface at the nanoscale.

• Bore, Sigbjørn Løland; Persson, B. N. J. & Sveinsson, Henrik Andersen (2026). Why ice is so slippery. arxiv.org. doi: 10.48550/ARXIV.2603.11539. Fulltekst i vitenarkiv Vis sammendrag

  We simulate nanoscale ice-glass friction from first principles and upscale it by modeling frictional heating. Nanoscale simulations alone overestimate friction and miss its velocity dependence. With frictional heating, the contact warms toward the melting point, thickening the film tenfold and cutting its viscosity a hundredfold; friction drops with velocity, matching experiment. Premelting forms the film without sliding or heating, but its slipperiness hinges on frictional heating, as Bowden and Hughes proposed in 1939, without melting. Snow, other materials and coated surfaces remain open.

• Ballcels, Evgeniy Redekop David & Eriksen, Hanne Jeeyung (2026). Mechanistic and kinetic insight using Kinetics-Informed Neural Networks (KINNs). Developing an automated mechanistic elucidation tool for the Temporal Analysis of Products (TAP) system. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  --- Abstract will be published: 2031-05-15

• Eleonora, Anette; Diplas, Spyridon & Øvrebø, Fredrik (2026). Correlation of structure and magnetic properties of additive manufactured Alnico 8 alloys. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  --- Abstract and files will be published: 2028-06-26

• Vines, Lasse; Gongora, David; Bathen, Marianne & Asare, Emil (2026). Carbon- and Hydrogen-related Single Photon Emitters in Silicon. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  A study of colour centre formation in silicon based on fluence, thin film deposition and annealing temperature. Ion implantation of carbon and hydrogen with a 1:1 ratio was performed, followed by thin film deposition of an aluminium layer at multiple sizes. Samples were annealed at different temperatures for the same duration. Lastly, an optical characterisation of the samples were undergone using photoluminescence spectroscopy. Focusing on cabron- and hydrogen-related colour centres, the formation dynamics between the T- and M-centre showed possible correlations. The observations gives clues to the possible atomic structure of the M-centre and its relations to the C$_i$C$_s$ defect precursor.

• Koposov, Alexey; Skurtveit, Amalie & Torgersen, Victoria Neumann (2026). Electrodes as composite materials for Li- and Na-ion batteries. A study of both poly (acrylic acid) and anatase as electrode components. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  The modern society is dependent on battery technology to complete the green shift and for realization of clean energy alternatives (such as solar and wind). Since the implementation of Li-ion batteries (LIBs) over thirty years ago, they have dominated the market, both as stationery and transportable energy storage systems. However, with the constant increase in supply demands and use, increasing the energy density of current LIBs along with finding other energy solutions are important for the future of modern society. Increasing the energy density of LIBs can be done through increase in the negative electrode (anode) capacity. In order to realize these high energy density LIBs, there needs to be a fundamental understanding of the electrode components and their physio-chemical interactions with each other. An electrode is comprised of active material, a binder, and a conductive additive. The active material itself is what determines the capacity/energy density and is therefore highly studied while the other components often are overlooked. A component which is victim of being overlooked is the binder, which is used in composite electrodes to hold particles attached to the current collector and each other. The exact position of the binder has yet to be determined. The first part of this work made strides to develop a method to pinpoint binder location using quantum dots attached to the binder as photoluminescent labels. To detect photoluminescence, TiO2 (anatase) was chosen as an active material due to its transparency in visual light spectrum. Meanwhile, a second method was also developed for mapping the average binder concentration in surface of electrode was developed by using Raman spectroscopy. The second part of this work explored TiO2 (anatase) as an active material for LIBs and Na-ion batteries (NIBs). The electrochemical reaction of TiO2 (anatase) towards Li and Na should, in principle, be similar, but a direct comparison between the two chemistries has not yet been investigated. In this work, an in-depth comparison between the chemistry of TiO2 (anatase) as an active material in both LIB and NIB was studied through galvanostatic cycling, operando and ex situ X-ray diffraction, and solid-state nuclear magnetic resonance spectroscopy. From the operando and ex situ X-ray diffraction, it became clear that Li-reaction mechanism of anatase is a reversible crystalline phase transition cycling within the TiO2⇌Li0.5TiO2 landscape. Unlike the crystalline phase transitions observed during (de)lithiation of anatase, (de)sodiation of anatase is a crystalline-amorphous transition with distinct local environments of Na-ions in the amorphous regime. The results presented in this work highlight the complexity of composite electrode chemistry, exploring both the binder location and its crucial role, and active material chemistry of TiO2 (anatase) for LIBs/NIBs.

• Vogelaar, Hanne Røberg-Larsen, Reidar Lund, Thomas Daniel & Mahmoudi, Maryam (2026). Analytical Challenges in Colistin Determination by LC-UV. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  With the rapid increase of antibiotic resistance on a global scale, especially among multidrug-resistant Gram-negative bacteria, humanity is in search of effective solutions. Colistin, which was once set aside due to its toxicity and complex chemical structure, has regained its clinical relevance as a last-resort antibiotic. Therefore, to ensure appropriate usage and dosing, accurate analytical methods are essential. UV detection is widely used due to its simplicity and accessibility; however, the UV analysis of colistin remains challenging due to weak absorbance and the presence of closely related components. The aim of this study was to evaluate whether liquid chromatography coupled with ultraviolet detection (LC–UV) is a suitable method for the analysis of colistin sulfate, and to investigate key chromatographic parameters affecting its detection and separation. Hydrophilic interaction liquid chromatography (HILIC) with isocratic acetonitrile–water mobile phases containing ammonium-based buffers was the primary focus of method development. Reversed-phase liquid chromatography (RP-LC) was also studied for comparison. Initial UV spectroscopic analysis showed that colistin exhibits its primary absorbance in the low-wavelength region of around 205–210 nm, which makes reliable detection difficult. Under initial HILIC conditions, insufficient retention was observed. Although increasing the organic content improved retention, it resulted in peak distortion and poor resolution. Next, the effects of other variables such as analyte concentration, injection solvent, and buffer composition were systematically evaluated. However, none of these modifications resulted in a significant improvement in chromatographic performance. Multiple closely eluting peaks were observed, and peak assignment remained uncertain due to the limited selectivity of UV detection. Similar limitations were encountered when investigating RP-LC conditions, which also resulted in inadequate separation and unreliable detections. In summary, detecting colistin sulfate using LC–UV is possible; however, both HILIC and RP-LC approaches were found to be unsuitable for reliable analysis due to limited selectivity, poor resolution, and insufficient robustness. Nevertheless, these findings highlight the need for alternative or further optimized chromatographic strategies, or the usage of more selective techniques such as LC–MS, to enable improved characterization of colistin.

• Sjåstad, Prof. Anja Olafsen; Kierulf-Vieira, Walace Peterle Soares; Nilsen, Prof. Ola & Castiella-Ona, Gonzalo (2026). Au-Ni and Au-Ir Nanoparticles for Photoelectrocatalytic Water Splitting. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  This work investigates the synthesis, structural characterization and optical properties of Au, Au-Ni core-shell, Au-Ir core-shell nanoparticles and the photoelectrocatalytic performance of Au, Au-Ir core-shell nanoparticles integrated into Ta3N5 photoanodes for solar-driven water splitting toward sustainable H2 and O2 production. Monometallic Au nanoparticles (≈ 10 nm) were synthesized under optimized conditions following a nucleation and growth mechanism. The introduction of a secondary metal significantly increased system complexity, as the Au-Ni system (10.7-22.1 mol %) was affected by competing homogeneous nucleation of Ni, leading to agglomeration and poor reproducibility, while the Au-Ir system (8.4-16.4 mol %) showed improved structural control but limited Ir incorporation. UV-Vis spectroscopy confirmed the plasmonic nature of Au nanoparticles and revealed systematic blue shifts and damping of the localized surface plasmon resonance with increasing Ni or Ir content. Environmental effects, such as Ni oxidation, highlight the importance of nanoparticle stability and the need for complementary characterization techniques. Photoelectrocatalytic testing of Au-Ir-modified Ta3N5 photoanodes showed no improvement compared to bare Ta3N5, indicating that Ir is not a promising cocatalyst under the investigated conditions. Ir improves nanoparticle stability at low loadings but higher contents reducing photocurrent due to plasmon damping, revealing a trade-off between structural stability and plasmonic efficiency. Comparison with Au-Ni systems highlights the critical role of shell composition in governing both optical and catalytic behavior. Overall, this study demonstrates a strong correlation between nanoparticle morphology, structure and photoelectrocatalytic performance, emphasizing the importance of precise control over nanoparticle synthesis, architecture, composition and interfacial coupling for optimizing plasmonic-catalytic systems.

• Wilson, Steven Ray; Røberg-Larsen, Hanne & Kamande, Marcus (2026). A Robust On-line Sample Cleanup-LC-MS System for Measuring Small Molecule Drugs in Cell Culture Media. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Sample preparation in bioanalysis often requires a significant number of manual steps and consumables. Such procedures may become bottlenecks in terms of cost, throughput, and sustainability, and these challenges are also relevant for the analysis of organoids and related in vitro systems. In this context, the further development of a tailored approach for measuring drugs in cell culture media (CCM) has been carried out. For mass spectrometry-based analysis, an automated filtration/filter backflush solid-phase extraction (AFFL-SPE) platform is used. Previous case studies have demonstrated that the AFFL platform enables substantial reductions in sample preparation efforts, as its “self-cleaning” filtration function and SPE conditions effectively remove potentially clogging or contaminating matrix components, including the salts and proteins commonly present in CCM. A broader evaluation of the AFFL platform’s capabilities for CCM analysis was performed using an extended panel of small-molecule drugs with varying polarity. The platform was found to be particularly suitable for compounds with logP values above approximately 1.2, demonstrating strong chromatographic performance together with high inter-matrix and inter-column robustness. Several hundred injections could be performed with excellent repeatability and without interference from the investigated CCM matrices. In addition, the applicability of the method was demonstrated through practical organoid and gastruloid studies. The AFFL approach also provides clear sustainability advantages, achieving an Agreeprep score of 0.71 compared with scores below 0.55 for more conventional or commercial approaches. Furthermore, the plastic consumable usage of the AFFL system was limited to 28 g per 100 samples, representing an approximately 20-fold improvement over previously established benchmarks of 500 g per 100 samples. The AFFL system additionally reduced the number of pre-injection preparation steps by fivefold relative to alternative workflows. Taken together, these results demonstrate that AFFL provides a robust, scalable, and low-waste LC–MS workflow for the chemical analysis of organoid and CCM-derived samples.

• Krengel, Ute; Cordara, Gabriele & Saudland, Mari (2026). Becoming part of the solution. Solubility optimization of protein toxin from a bacterial pathogen. Universitetet i Oslo. Fulltekst i vitenarkiv
• Tveit, Svein & Guldahl, Anna Karina Eiane (2026). Lærerstudenters alternative forestillinger om ionebindinger. En undersøkelse av fremtidige naturfaglæreres alternative forestillinger om ionebindinger. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Formålet med denne studien er å undersøke fremtidige naturfagslæreres alternative forestillinger om ionebindinger. For å undersøke dette ble det formulert tre forskningsspørsmål som fokuserte på (1) tre kategorier av alternative forestillinger om ionebindinger, (2) hvordan studentenes oppfatning om ionebindinger er preget av ulike kognitive rammeverk og (3) hvordan forskningslitteraturen kan bidra til å adressere læringshindrende tankemønstre som er identifisert i utvalget. Datagrunnlaget er innhentet gjennom en semistrukturert spørreundersøkelse blant 52 lektorstudenter ved tre høyere utdanningsinstitusjoner på Østlandet, samt semistrukturerte intervjuer med fem av disse studentene. Resultatene viser at et flertall av studentene i noen eller stor grad har alternative forestillinger innenfor samtlige tre kategoriene av alternative forestillinger om ionebindinger. Dette omfattet en oppfatning av at dannelsen av ionebindinger skyldes elektronoverføringer basert på oktettregelen, samt en tendens til å identifisere toatomige molekylære enheter i ioniske strukturer. Studentenes begrunnelser i spørreundersøkelsen er i større grad preget av et molekylært rammeverk for ionebindinger enn av et elektrostatisk rammeverk, til tross for at sistnevnte utgjør det vitenskapelige rammeverket som anbefales i skolen. Funnene indikerer dermed et behov for større vektlegging av det elektrostatiske rammeverket både i skolen og i lærerutdanningen, og økt bevissthet rundt alternative forestillinger om ionebindinger.

• Wilson, Steven Ray; Ibragimova, Almira; Meszka, Igor & Bekkhus, Julie (2026). The antidepressant fluoxetine alters human gastruloid development and biochemistry. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  --- Abstract and files will be published: 2027-05-15

• Omtvedt., Jon Petter; Stavsetra., Liv & Höst, Julia Aislin Kvadsheim (2026). Characterisation of the GENIE-16 D-T Generator Neutron-Field. Neutron field mapping and absolute neutron flux determination using activation measurements at the Section of Nuclear Chemistry, University of Oslo. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  The Section for Nuclear Chemistry at the University of Oslo recently installed a deuterium-tritium neutron generator producing neutrons in the 14 MeV region for activation work. Before the generator could be used reliably for experiments, the neutron field around it had to be characterised and a practical basis for induced-activity measurements had to be established. The aim of this thesis was therefore to map the neutron field around the generator, determine the neutron flux at a defined reference position, and use that flux to estimate the generator output. The neutron field was mapped using copper activation “monitors”. Copper was chosen as the monitor material because irradiation in the neutron field from the generator produced a sufficiently strong induced activity for practical measurements. It also produced an activation product with a half-life suited to the irradiation and measurement cycle. The monitors were prepared in a coin-shaped geometry for practical handling and reproducible placement during irradiation. Initial measurements were used to select a practical monitor thickness that gave a usable count rate without measurable alteration of the neutron energy spectrum. The subsequent mapping measurements showed no pronounced azimuthal variation in the neutron field around the generator axis. The vertical and horizontal trends were described reasonably well by inverse-square law behaviour. For the absolute measurements, custom epoxy calibration standards containing cobalt-60, caesium-137, and europium-152 were prepared, assessed for homogeneity, and used to establish a geometry-specific efficiency calibration for the high-purity germanium detector; the calibration was considered adequate above 400 keV. The neutron flux at the chosen reference position was then determined independently with aluminium and copper activation monitors. The aluminium monitor gave the most internally consistent results and was adopted as the primary basis for the reported flux, yielding Φ(r = 9.54 cm) = 1.3 × 10^5 n cm^−2 s^−1; the copper monitor gave a mean value about 14 % lower but supported the same overall flux scale. Converting the adopted flux to an equivalent isotropic point-source emission rate gave 1.5 × 10^8 n s^−1, which was very close to the nominal neutron yield reported by the generator software. Overall, the work established a practical basis for neutron-field characterisation and quantitative induced-activity measurements for future activation experiments and for the design of irradiation positions around the generator.

• Nordengen, Kaja; Wilson, Steven Ray Haakon & Aakervik, Lydia Emilie (2026). An optimized platform for mass spectrometry-based proteomics of cerebrospinal fluid for biomarker discovery. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  --- Abstract will be published: 2031-05-22

• Fernández, Miguel Ángel Gaona; Franco, Mauricio Portiolli; Tilset, Mats; Nova, Ainara & Bergan, Audun Uglenes (2026). A computational study on H₂ activation by a highly polarized bimetallic complex. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  There is an interest in understanding the reactivity of highly polar bimetallic complexes for the activation of small molecules to achieve rational catalyst design. This thesis investigates the activation of dihydrogen by highly polarized early/late bimetallic complexes using density functional theory (DFT) and natural bond orbital (NBO) analysis, with a focus on a Zr–Co system that undergoes rapid H₂ addition. For the Zr–Co complex, several mechanisms for H₂ activation were explored and all viable pathways involve oxidative addition at the electron-rich Co centre; the preferred pathway features H₂ approach to Co almost trans to Zr with a very small barrier, and a moderate barrier for cis–trans isomerization step. Routes involving phosphine or THF dissociation or Zr-centred activation are disfavoured. NBO analysis shows a highly polarized formal M–M triple bond in the reactant, a weakened highly polarized σ-bond in the product, and the product asymmetric hydrides giving the notion of heterolytic cleavage of H₂. Systematic variation of metals across group 4 (Ti, Zr, Hf) and group 9 (Co, Rh, Ir) were carried out. For a fixed group 4 metal, Co and Ir lead to similar thermodynamics, whereas Rh consistently gives markedly less exergonic hydrogenation.

• Wilson, Steven Ray; Spurkland, Anne & Helstad, Marie Findsen (2026). Nano liquid chromatography mass spectrometry reveals reproducible and selective immune protein enrichment by a novel Lck SH2 superbinder. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  The tyrosine protein kinase Lck activates T cells through phosphotyrosine (pTyr)-dependent signaling interactions mediated partly via its Src homology 2 (SH2) domain. Introducing three mutations within the pTyr-binding pocket of an SH2 wild type (WT) domain resulted in superbinder (SB) domains with 10-100 times greater affinity for pTyr ligands. Here, it is hypothesized that a novel Lck SH2 SB domain will allow for more selective characterization of the pTyr proteome of Jurkat T cells, and map potential signaling molecules-induced differences in the pTyr proteome. Src, another Src-family kinase containing an SH2 domain, was included for comparison. Glutathione S-transferase (GST)-tagged WT and SB Lck- and Src-SH2 domains were expressed and isolated from bacterial cells and used in pulldown experiments to enrich for pTyr proteins or peptides, originating from pervanadate- or OKT3-stimulated Jurkat T cells, followed by analysis with western blot or nano-liquid chromatography mass spectrometry (nano-LC/MS). The Lck- and Src-SH2 SB domains exhibited stronger binding capacity for pTyr peptides than their SH2 WT counterparts. Immobilized metal affinity chromatography (IMAC), a conventional phospho-enriching control, contained comparable amounts of pTyr peptides to that of the SH2 SB domains. However, IMAC-captured pTyr peptides had weaker MS signals, potentially reflecting mass spectrometric ion suppression when using this less selective control. While enrichment analysis revealed that the IMAC control and the Src SH2 SB enriched a larger number of immune-related proteins, the Lck SH2 SB showed the most pronounced selectivity for immune proteins. When assessing their ability to capture proteins involved in T cell receptor signaling, both SH2 SB domains outperformed the IMAC control, showcasing the benefits of a pTyr enrichment step. Moreover, a pTyr-specific antibody control revealed poor reproducibility of pTyr peptides compared to the SH2 SB domains across replicates. Comparison of the pTyr proteome of enriched pTyr peptides from Jurkat TAg WT and TSAd KO cells revealed more abundant negative regulators of T cell signaling in the WT cells compared to the TSAd KO cells.

• Holmsen, Marte Sofie Martinsen; Hennum, Martin; Fairway, Steven; Szilagyi, Petra Agota & Joa, Helene Oline Kjus (2026). Exploring the synthesis of 2-arylbenzothiazoles via metal-catalyzed cross-coupling reactions. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Benzothiazole (BTA) and its derivatives, especially 2-arylbenzothiazoles, have been of extensive interest for pharmaceutical usage. An example of this is 18F-flutemetamol, the active ingredient in the radiopharmaceutical Vizamyl, used in PET imaging for detecting Alzheimer’s disease. Previously, the standard method for preparation consisted of a condensation reaction between 2-aminothiophenols and substituted aldehydes, carboxylic acids, esters, nitriles or acyl chlorides. However, recent studies have shown promising results using a metal-catalyzed cross coupling reaction. The advantages of a cross-coupling strategy are milder conditions and often a reduction in synthetic steps. In this work, five different cross-coupling methods have been explored to different extents on BTA-based substrates. The different coupling strategies were primarily investigated using 6-methoxybenzo[d]thiazole and p-tolyl-containing coupling partners. Of these methods, two were investigated in detail and achieved the desired coupling reaction in high yields within 24 hours. In some methods, 6-hydroxy- and 6-chlorobenzo[d]thiazole were included as substrates. The most promising method was further employed on more functionalized substrates. The non-radioactive analogue of flutemetamol was chosen as the target molecule. Three different approaches were envisioned, pathways I, II and III, starting from 6-hydroxy-, 6-methoxy and 6-(ethoxymethoxy)benzo[d]thiazole, respectively. All pathways included a metal-catalyzed cross-coupling reaction and successfully produced the target molecule, each with different advantages and challenges.

• Wenckstern, Holger von; Rosnes, Andreas; Petersen, Clemens & Ellingsen, Trygve (2026). Hovedtittel: Structural properties and morphology of undoped and cation-doped SrTiO$_3$ Undertittel: Cation dopant, microstructure, and metal exsolution. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Undoped and cation-doped Strontium Titanate (STO) were synthesized and characterized with respect to the structure and surface morphology as thin films. Targets were synthesized for pulsed laser deposition (PLD) SrTiO3,SrTi0.95M0.05O3 with M = Cu, Co, Ga, Mn and Zn, and SrTi0.9Mn0.1O3 with M = Cu and Zn for C-PLD. Thin films were deposited by PLD and C-PLD on C-cut sapphire substrates and platinum buffer layers. On platinum, the epitaxial (111) orientational relationship was observed for deposition of SrTi0.95Zn0.05O3 at 750◦C, however not reliably, with the conclusion of stability issue for the platinum buffer layer at the deposition temperature. An annealing sequence of platinum showed increased dewetting for temperatures ∼ 700circC. A SrTi1−xCuxO3 compositional gradient from 1-10% along a 2x10mm2 thin film was deposited on STO (100) substrate. The sample was treated in an reducing atmosphere at elevated temperature and characterized by scanning electron microscopy and revealed a nanoparticles size gradient, however a population gradient did not appear systematically across the gradient with the limited dataset

• Wilson, Steven Ray Haakon; Elgstøen, Katja Benedikte Prestø & Havikbotn, Ida (2026). Analytical Evaluation of Volumetric and Conventional Dried Blood Spots for Global LC-MS Metabolomics and Lipidomics. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Blood microsampling is increasingly relevant for clinical and home-based diagnostics, where robust and standardized sample collection is required. Conventional dried blood spots (DBS) are simple and inexpensive, but are limited by variable blood volume, and user-dependent sampling errors. Volumetric dried blood spots (vDBS) may reduce these limitations through controlled blood volume collection and improved sampling standardization. This thesis evaluated whether vDBS offers analytical advantages over conventional DBS for LC-MS-based global metabolomics and lipidomics. DBS punch location was first assessed as a potential source of variation before DBS and vDBS were compared directly. The impact of common pre-analytical sampling errors was also investigated, together with practical, economic, and environmental aspects relevant for clinical and home-sampling implementation. Punch location within DBS had limited influence on lipid detection and reproducibility, supporting DBS as a suitable reference for comparison with vDBS. In the direct comparison, DBS and vDBS captured distinct metabolomic and lipidomic profiles, mainly due to differences in feature composition and abundance rather than the number of features detected. vDBS showed fewer oxidized lipid annotations, potentially reflecting improved lipid stability. The main analytical advantage of vDBS over DBS was improved robustness regarding pre-analytical sampling errors, as vDBS samples showed fewer significantly altered features under the investigated error conditions. However, vDBS was associated with higher material cost, greater consumable use due to device composition and packaging, and increased solvent consumption under the extraction conditions used in this study. Overall, vDBS provided analytical advantages related to volumetric control, robustness, and potentially improved lipid stability. However, differing profiles can present challenges regarding comparison and replacement of DBS-based clinical data.

• Wisthaler, Armin; Sobolev, Nikita & Petković, Nikolina (2026). PTR-MS-Based Determination of Henry’s Law Constants: Method Optimization and Application to Methyl- and Dimethylpyridines. Universitetet i Oslo. Fulltekst i vitenarkiv
• Sønsteby, Henrik; Monakhov, Eduard & Bilstad, Viktor (2026). Synthesis and characterization of CuxZn1-xO thin films for photovoltaic applications. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Abstract Silicon-based solar cells are approaching their practical single junction efficiency limit, motivating the transition to tandem multijunction concepts. Top junction materials to complement a silicon bottom junction are therefore desired and remain an ongoing challenge. In this work, CuXZn1-xO thin films were synthesized by atomic layer deposition (ALD) using Cu(acac)2, Zn(Et)2, and O3 with the aim of exploring compositional control, growth characteristics, along with structural and optical properties of the mixed oxide system. Saturation studies revealed two very different growth-per-cycle (GPC) values for the binary oxide processes, with ZnO exhibiting a GPC of approximately 3.2 Å/cycle and CuO a GPC of approximately 0.4 Å/cycle at 200 ˚C. However, X-ray fluorescence (XRF) analysis revealed a larger imbalance in cation incorporation than what the GPC of the binary oxides suggested. Despite ZnO showing a GPC eightfold the one of CuO, 40-50 times more CuO cycles than ZnO cycles were required to obtain equimolar Cu:Zn compositions in the mixed oxide films. This unusually large deviation suggests the incorporation mechanisms of copper and zinc differ substantially in the mixed process compared to the separate binary oxide processes. This highlights complex growth interactions during formation of the ternary films. Structural characterization by X-ray diffraction (XRD) of as-deposited films showed a dominant amorphous phase, however with a modest ZnO (002) wurtzite reflection for compositions with a surplus of zinc relative to copper. Post-deposition annealing promoted crystallization of wurtzite ZnO and tenorite CuO indicating phase segregation. Optical characterization by UV-Vis spectroscopy revealed a sharp drop in transmittance for ZnO at around 350-400 nm and systematic changes in transmission features as the amount of copper increased relative to zinc in the film. Tauc analysis indicated tunable optical transition energies across the compositional range, although interpretation was complicated due to structural disorder and possible phase coexistence. The results demonstrate that ALD enables synthesis of CuXZn1-xO across a broad compositional range, while revealing complex growth mechanisms leading to asymmetric amounts of zinc and copper in the matrix, limiting compositional precision in this material system. The findings provide insight into challenges associated with ALD growth of oxide systems with multiple cations and contribute to exploration of top junction materials for future tandem solar cell technologies.

• Koposov, Alexey Y.; Brennhagen, Anders & Xun, Lee (2026). Lithium Manganese Iron Phosphate (LMFP) as a cathode material for Li-ion batteries. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  In the context of climate change and the ongoing energy crisis, the demand for cheap, safe, and sustainable materials for energy storage has become increasingly relevant. Lithium iron phosphate (LFP) is a cathode material for Li-ion battery (LIB) that fulfils this role. However, its relatively low operating voltage of 3.5 V (vs. Li/Li⁺) limits its energy density. A strategy to enhance the energy density of LFP while remaining cheap and sustainable is the partial substitution of Fe with Mn, forming lithium manganese iron phosphate (LMFP). This work examines the structural and electrochemical cycling behavior of LMFP samples with varying Mn : Fe ratios synthesized by Shift Materials. The chemical compositions of the samples were determined to be LiMn₀.₅₈Fe₀.₄₂PO₄ and LiMn₀.₆₈Fe₀.₃₂PO₄ by using inductively coupled plasma optical emission spectroscopy (ICP-OES), scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDX), and neutron diffraction. A model based on the voltage plateaus (Potential vs. Li/Li+), measured with galvanostatic cycling, was developed to estimate the redox contributions of Mn (ca. 4.1 V) and Fe (ca. 3.5 V). The estimated contributions from Mn and Fe redox from LiMn₀.₅₈Fe₀.₄₂PO₄ and LiMn₀.₆₈Fe₀.₃₂PO₄ match the respective Mn : Fe ratio determined by elemental analysis. The model also uncovered the distortion of nominal Mn redox (ca. 4.1 V) across 100 cycles. Two capacity degradation trends were observed, associated with the upper voltage cut‑off and the Mn fraction. For LiMn₀.₆₈Fe₀.₃₂PO₄, the discharge specific capacity fade was pronounced when cycled to a 4.5 V cut‑off compared to 4.25 V over 100 cycles, corresponding to 24.9 mAh g-1 and 13.0 mAh g-1 respectively. With a 4.25 V cut‑off after 100 cycles, reducing the Mn fraction led to a smaller loss, with LiMn₀.₆₈Fe₀.₃₂PO₄ and LiMn₀.₅₈Fe₀.₄₂PO₄ exhibited losses of 13.0 mAh g-1 and 7.0 mAh g-1 respectively. These degradation of capacity are found to be highly associated to the distortion of Mn redox couple. Operando XRD coupled with galvanostatic cycling of LMFP showed mainly solid-solution behavior during Fe-redox and a two-phase reaction during Mn-redox. Unlike LFP, the c axis lattice parameter of LMFP undergoes continuous expansion and contraction throughout cycling, despite other lattice parameters display discontinuous changes during the two-phase reaction. This distinct anisotropic response is closely linked to the redox and Jahn–Teller behavior of Mn in LMFP during electrochemical cycling.

• Wenckstern, Holger Von; Bergsbak, Ingvild; Both, Kevin Gregor & Rizwan, Hajira (2026). Characterize structural, optical and electrical properties of ZnFe2O4 thin film for tandem solar cells. Universitetet i Oslo. Fulltekst i vitenarkiv
• Hersleth, Hans-Petter; Hammerstad, Marta; Gørbitz, Carl Henrik & Aracena-Solem, Matias (2026). Diversity among heme oxygenases involved in bacterial survival - a structural and functional investigation. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Acquisition of iron is essential for the survival and virulence of bacteria. Bacteria have system of proteins to capture heme from the surrounding environment and transport it into the bacterial cell, where it is degraded to release free iron. In Bacillus cereus, IsdG, HmoA, and HmoB have been identified as heme oxygenases that break down heme. The Iron utlilizing oxidoreductase (IruO) had previously been shown to function as a reductase for IsdG. This project aimed to gain insight into the structural and functional properties of B. cereus HmoA and HmoB, as well as examine the effectiveness of IruO as a reductase for HmoA and HmoB. Heme binding by HmoA and HmoB was examined with UV-vis, and the shift in the Soret band for HmoA and HmoB from 382 nm to 392 nm showed heme binding upon heme incubation and titration. IruO was shown to work as a reductase for both HmoA and HmoB, as heme degradation activity for both HmoA and HmoB was observed based on the decrease of the Soret band over time. A Michaelis-Menten plot was fit for HmoB and yielded kcat, K M, and kcat/K Mof 1.2 ± 0.1, 4.8 ± 1.0, and 0.25 ± 0.06, respectively. Crystal structures of both apo and holo HmoA were solved to resolutions of 1.62 Å and 3.22 Å, respectively. Both structures showed a high degree of structural similarity to B. cereus IsdG. A loop containing the Histidine from a conserved NWH catalytic triad could not be modelled likely due to a high degree of flexibility. In conclusion, the structure of apo and holo HmoA was similar to the previously solved struc- tures of IsdG, IruO works as a reductase for HmoA and HmoB, and both HmoA and HmoB show heme degrading activity

• Røberg-Larsen, Hanne; Hansen, Frederik André; Wilson, Steven; Noreng, Line & Kalleson, Tina (2026). Electromembrane Extraction of Per- and Polyfluoroalkyl Substances (PFASs) from Cell Culture Media and Gastruloids. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Per- and polyfluoroalkyl substances (PFASs) have gained attention in recent years due to their ubiquity, persistence, and health risks. To better understand health effects, organoids have been suggested as models for PFAS exposure studies. However, this requires methods capable of measuring the amounts of PFAS absorbed by organoids. In this work, electromembrane extraction (EME) was explored as a technique for selective extraction of PFAS from cell culture media and organoids prior to analysis by liquid chromatography coupled with mass spectrometry (LC-MS). In EME, charged hydrophobic compounds migrate from an aqueous donor solution, across a hydrophobic supported liquid membrane (SLM) and into an aqueous acceptor solution under the influence of an electric field. Low solvent consumption proposes EME as a greener alternative to traditional techniques. A range of 19 isotopically labelled PFASs have been tested, and the LC-MS method was evaluated to be suitable for the separation and detection of 13 of these, for which an EME method was developed and optimized. Of the SLMs investigated, 2-nitrophenyl dodecyl ether (NPDE) proved to be the most suitable. Donor and acceptor in EME are traditionally aqueous, but in this work, portions of polar organic solvents were added. The addition of dimethyl sulfoxide (DMSO) to the donor denatured proteins, thus freeing adsorbed PFASs, which was necessary for PFAS extraction from protein-containing samples. Extraction recoveries with 20 % methanol (v/v) added to the acceptor were overall higher compared to pure buffer, and acceptor solutions were shown to be clean. The effects of pH, extraction time and voltage on EME recoveries were also investigated, resulting in a method using pH 9 in the acceptor, and extractions performed for 15 minutes at 30 V. Extraction recoveries from cell culture medium supplemented with 1 % albumin were between 30 ± 3 % and 92 ± 4 %. The EME recoveries were highly dependent on PFAS chain length and functional groups. Finally, the method was used to successfully extract perfluorooctanesulfonic acid (PFOS) from gastruloids (embryonic organoids) exposed to PFOS, proving the applicability of the technique for biologically relevant samples.

• Valldor, Björn Martin; Sannes, Johnny Andreas & Tangen, Sindre (2026). Mixed anion chemistry. Synthesis of novel low-dimensional materials through anion ordering. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Mixed anion compounds with the general formula AELpTMOCl (AE = alkaline earth element, Lp = elements forming lone electron pairs, TM = transition metal) were synthesised through solid state synthesis and melts. They were characterised using powder and single crystal X-ray diffraction (XRD) and scanning electron microscopy (SEM). A phase pure sample of a previously discovered compound, Sr2Te3Fe3O11Cl3, was attempted synthesised by experimenting with variables such as maximum temperature, reaction times, cooling speeds, reactant source and crucible material. One compound in the phase diagram Sr-Te-Mn-O-Cl, with a composition around Sr12.25Te14Mn1.5O38Cl9, was discovered and its structure mostly determined through single crystal XRD to be of a pseudo tetragonal crystal with the unit lengths a=b= 24.2231(11) Å, c=9.1055(4) Å, with the orthorhombic space group Pban (No.50). Refinement values of R_all/R_obs =12.39/4.11, Rw_all/Rw_obs = 8.26/6.55, GOF_all/GOF_obs= 1.38/1.19 and diff Fourier peak/hole = 3.68/-5.83 show that the proposed structure is close, although not perfectly aligned with the real structure. The structural elements of the compound Sr-Te-Mn-O-Cl were discussed in context of similar structures and structural principles. Both large, high quality single crystals and phase pure sample of this compounds were also attempted synthesised. Two compounds in the phase diagrams Ca-Te-Mn-O-Cl and Sr-Se-Fe-O-Cl were possibly discovered, although the structures of these compounds were not properly solved, making it difficult to conclude if they were truly novel compounds.

• Haugsrud, Reidar; Dayaghi, Amir Masoud & Finckenhagen, Long (2026). Synthesis and Characterization of Mixed Anion Oxides. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  --- Abstract will be published: 2027-06-02

• Seremak, Agnieszka Patrycja (2026). Molecular Insights into Guest-Host Interactions in Zeolite and Zeotype Catalysts. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Zeolites and zeotypes are crystalline materials with pores so small that only individual molecules can fit inside them. They are essential in industrial processes such as catalysis and gas separation, and understanding how they behave at the atomic level is key to designing better and more durable versions of them. But their internal structure is far more dynamic than it appears. When molecules enter the pores, the framework shifts and reorganises in ways that are difficult to predict and nearly impossible to observe directly through experiments alone. These changes affect how well the material performs and how quickly it breaks down, yet the molecular level mechanisms behind them remain poorly understood. Therefore, this thesis uses computer simulations to investigate three distinct examples of these structural responses. Aromatic molecules confined in an industrially relevant zeolite were found to deform the framework in ways that help explain why some zeolites deactivate faster than others. Removing water from a sodium containing zeolite was shown to trigger sodium migration, causing the framework to first contract and then expand through a coupled mechanism experiments cannot easily resolve. A third study tackled how zeotype break down in water, identifying where current methods fall short and pointing toward machine learning based approaches as the way forward. Together, these findings build a molecular level foundation for understanding and ultimately predicting how zeolites and zeotypes respond to their chemical environment.

• Wen, Yabing (2026). Hydration, proton transport, and effects of defect interactions in acceptor-substituted BaZrO3. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  Proton-conducting ceramic materials are essential for clean energy devices, including fuel cells and electrolyzers. Acceptor-doped BaZrO₃ is a benchmarked electrolyte material in this field due to its chemical stability and appreciable proton conductivity at intermediate temperatures (300–700 °C). However, most prior studies oversimplified its internal structural defects and assumed ideal material behaviour. The work addresses fundamental questions regarding hydration thermodynamics, proton transport kinetics, and defect interactions—both in bulk (including singly and doubly doped systems) and at interfaces (metal/electrolyte). Compared to many studies that treat these materials within an ideal defect-chemical framework, this work explicitly confronts non-idealities in hydration equilibrium and proton transport behavior and challenges previous data interpretation. The core objectives are: (i) to determine the true thermodynamics of hydration, including non-ideal behaviour; (ii) to re-evaluate proton diffusivity and the long-held “proton trapping/de-trapping” model; (iii) to clarify the role of Ni as both a sintering aid and a defect modifier; (iv) to characterise space charge layers at Ag/BZY interfaces. The research is therefore highly relevant to the broader field of ceramic proton conductors and provides reliable fundamental insights for designing improved proton-conducting materials.

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