Institutt for kjemi: Nye registreringer
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From Poly(glycerol itaconate) Gels to Novel Nonwoven Materials for Biomedical Applications
(Peer reviewed; Journal article, 2023)Electrospinning is a process that has attracted significant interest in recent years. It provides the opportunity to produce nanofibers that mimic the extracellular matrix. As a result, it is possible to use the nonwovens ... -
Bulk and molecular-level composition of primary organic aerosol from wood, straw, cow dung, and plastic burning
(Journal article; Peer reviewed, 2023)During the past decades, the source apportionment of organic aerosol (OA) in ambient air has been improving substantially. The database of source retrieval model-resolved mass spectral profiles for different sources has ... -
Detection of environmental nanoplastics via surface-enhanced Raman spectroscopy using high-density, ring-shaped nanogap arrays
(Peer reviewed; Journal article, 2023)Micro- and nano-plastics (MNPs) are global contaminants of growing concern to the ecosystem and human health. In-the-field detection and identification of environmental micro- and nano-plastics (e-MNPs) is critical for ... -
Pyrrolopyrimidine based CSF1R inhibitors: Attempted departure from Flatland
(Peer reviewed; Journal article, 2024)The colony-stimulating factor 1 receptor (CSF1R) is an attractive target for inflammation disorders and cancers. Based on a series of pyrrolo[2,3-d]pyrimidine containing two carbo-aromatic rings, we have searched for new ... -
Activation of multiple stress responses in Staphylococcus aureus substantially lowers the minimal inhibitory concentration when combining two novel antibiotic drug candidates
(Peer reviewed; Journal article, 2023)The past few decades have been plagued by an increasing number of infections caused by antibiotic resistant bacteria. To mitigate the rise in untreatable infections, we need new antibiotics with novel targets and drug ... -
Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling
(Journal article, 2021)Several simulations strategies have emerged to predict the permeability of solutes across membranes, which is important for many biological or industrial processes such as drug design. The widespread inhomogeneous ... -
Distribution of PAHs, PCBs, and PCDD/Fs in products from full-scale relevant pyrolysis of diverse contaminated organic waste
(Peer reviewed; Journal article, 2023)Biomass pyrolysis is the anoxic thermal conversion of biomass into a carbon rich, porous solid, often called biochar. This could be a better waste management alternative for contaminated organic wastes than incineration, ... -
Enhanced path sampling using subtrajectory Monte Carlo moves
(Journal article, 2023)Path sampling allows the study of rare events, such as chemical reactions, nucleation, and protein folding, via a Monte Carlo (MC) exploration in path space. Instead of configuration points, this method samples short ... -
How far can we stretch the timescale with RETIS?
(Peer reviewed; Journal article, 2023)Molecular dynamics (MD) and Monte Carlo (MC) have long coexisted as two main independent branches of molecular simulation. In the late eighties, however, algorithms based on the combination of both were created such as ... -
Path sampling with memory reduction and replica exchange to reach long permeation timescales
(Journal article, 2023)Assessing kinetics in biological processes with molecular dynamics simulations remains a computational and conceptual challenge, given the large time and length scales involved. For kinetic transport of biochemical compounds ... -
Predicting Silica Deposition from Superheated, Pressurized Steam Using Numerical Modeling of Nucleation, Agglomeration and Deposition
(Peer reviewed; Journal article, 2023)A model that can be used to quantify silica deposition from superheated depressurized steam is developed. Classical nucleation theory, agglomeration and deposition onto a wall are combined in a numerical model that calculates ... -
Urban stormwater capture for water supply: look out for persistent, mobile and toxic substances
(Journal article; Peer reviewed, 2023)Urban stormwater was traditionally managed for flood control and property protection. But this view is changing as urban stormwater is increasingly recognized as an underused water resource. As cities implement stormwater ... -
Exchanging Replicas with Unequal Cost, Infinitely and Permanently
(Peer reviewed; Journal article, 2022)We developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are considerably different, for instance, because the replicas run ... -
Cassie-Baxter and Wenzel States and the Effect of Interfaces on Transport Properties across Membranes
(Peer reviewed; Journal article, 2021)Mass transfer across a liquid-repelling gas permeable membrane is influenced by the state(s) of the liquid–vapor interface(s) on the surface of the membrane, the pore geometry, and the solid–fluid interactions inside the ... -
Structural, Mechanical, Electronic and Thermodynamic Analysis of Calcium Aluminum Silicate Crystalline Phases in Stone Wool Insulation Materials: A first-principles study
(Peer reviewed; Journal article, 2023)Stone wool materials have gained considerable attention due to their effectiveness as thermal and acoustic insulation solutions. The comprehension of crystal structure properties is pivotal in determining the overall ... -
Thermo-osmotic pressure and resistance to mass transport in a vapor-gap membrane
(Peer reviewed; Journal article, 2021)We have investigated the transport of fluid through a vapor-gap membrane. The transport due to a membrane temperature difference was investigated under isobaric as well as non-isobaric conditions. Such a concept is relevant ... -
Enhancing Palladium Recovery Rates in Industrial Residual Solutions through Electrodialysis
(Peer reviewed; Journal article, 2023)Palladium is a vital commodity in the industry. To guarantee a stable supply in the future, it is imperative to adopt more effective recycling practices. In this proof-of-concept study, we explore the potential of ... -
Adamantyl Side Chains as Anti-Aggregating Moieties in Dyes for Dye-Sensitized Solar Cells
(Peer reviewed; Journal article, 2022)Designing and evaluating novel dye concepts is crucial for the development of the field of dye-sensitized solar cells (DSSCs). In our recent report, the novel concept of tethering the anti-aggregation additive chenodeoxycholic ... -
Insight into the role of excess hydroxide ions in silicate condensation reactions
(Peer reviewed; Journal article, 2023)The formation of silicate oligomers in the early stages is key to zeolite synthesis. The pH and the presence of hydroxide ions are important in regulating the reaction rate and the dominant species in solutions. This paper ... -
Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory
(Journal article, 2021)Time-resolved near-edge X-ray absorption fine structure (TR-NEXAFS) spectroscopy is a powerful technique for studying photochemical reaction dynamics with femtosecond time resolution. In order to avoid ambiguity in TR-NEXAFS ...