Institutt for kjemi
Nye registreringer
-
Per- and polyfluoroalkyl substance (PFAS) removal from soil washing water by coagulation and flocculation
(Peer reviewed; Journal article, 2024)Soil washing is currently attracting attention as a promising remediation strategy for land contaminated with per- and polyfluoroalkyl substances (PFAS). In the soil washing process, the contaminant is transferred from the ... -
Hierarchical SAPO-34 Catalysts as Host for Cu Active Sites
(Peer reviewed; Journal article, 2023)Cu-containing hierarchical SAPO-34 catalysts were synthesized by the bottom-up method using different mesoporogen templates: CTAB encapsulated within ordered mesoporous silica nanoparticles (MSNs) and sucrose. A high ... -
Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
(Journal article, 2021)We report a production-level implementation of the equation-of-motion (EOM) coupled-cluster (CC) method with double electron-attaching (DEA) EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for ... -
Effect of the Ion, Solvent, and Thermal Interaction Coefficients on Battery Voltage
(Peer reviewed; Journal article, 2024)In order to increase the adoption of batteries for sustainable transport and energy storage, improved charging and discharging capabilities of lithium-ion batteries are necessary. To achieve this, accurate data that describe ... -
Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems
(Peer reviewed; Journal article, 2021)We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower-level coupled cluster model. To treat ... -
Poly(glycerol itaconate) Crosslinking via the aza-Michael Reaction—A Preliminary Research
(Peer reviewed; Journal article, 2023) -
Automated Self-Optimising Synthesis Platform for Nanocrystals
(Master thesis, 2021)Nanocrystals are semiconductor nanoparticles with proven potential to enhance many applications including bioimaging and optoelectronics. Traditional colloidal synthesis methods typically do not provide the necessary control ... -
Shape of a frictional fluid finger
(Peer reviewed; Journal article, 2023)Frictional fluid dynamics describes the displacement patterns that arise when a confined mixture of liquid and grains are displaced by an immiscible fluid under pressures that are too small to cause drainage into single ... -
Steady-State Two-Phase Flow of Compressible and Incompressible Fluids in a Capillary Tube of Varying Radius
(Peer reviewed; Journal article, 2023)We study immiscible two-phase flow of a compressible and an incompressible fluid inside a capillary tube of varying radius under steady-state conditions. The incompressible fluid is Newtonian and the compressible fluid is ... -
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 ...