Institutt for kjemi: Recent submissions
Now showing items 41-60 of 1395
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Mie–FH: A quantum corrected pair potential in the LAMMPS simulation package for hydrogen mixtures
(Journal article; Peer reviewed, 2024)Several knowledge gaps on the properties and behavior of hydrogen must be closed to realize its widespread use as a clean fuel and reduction agent. A challenge in this regard is that hydrogen and its mixtures are influenced ... -
Modeling enviromental effects with coupled cluster and particle-breaking Hartree-Fock theory
(Doctoral theses at NTNU;2024:159, Doctoral thesis, 2024)Chemical phenomena commonly occur within specific environments, such as solutions or surfaces. An emerging area, termed on-water catalysis, exemplifies this, where chemical reactions experience significant acceleration at ... -
Stabilization of PFAS-contaminated soil with sewage sludge- and wood-based biochar sorbents
(Journal article; Peer reviewed, 2024) -
Exposure assessment of plastics, phthalate plasticizers and their transformation products in diverse bio-based fertilizers
(Peer reviewed; Journal article, 2024)Bio-based fertilizers (BBFs) produced from organic waste have the potential to reduce societal dependence on limited and energy-intensive mineral fertilizers. BBFs, thereby, contribute to a circular economy for fertilizers. ... -
Oxidative degradation of triethylene glycol
(Journal article; Peer reviewed, 2024)Triethylene glycol (TEG) is unstable in the presence of oxygen and at high temperatures, though the degradation mechanisms occurring are not properly understood. In attempting to close some of the knowledge gaps, ... -
FP-MAP: an extensive library of fingerprint-based molecular activity prediction tools
(Peer reviewed; Journal article, 2023)Discovering new drugs for disease treatment is challenging, requiring a multidisciplinary effort as well as time, and resources. With a view to improving hit discovery and lead compound identification, machine learning ... -
Improved Synthetic Methodology, Substrate Scope and X-ray Crystal Structure for N, N’-disubstituted Guanidines
(Peer reviewed; Journal article, 2024)Guanidine is a privileged scaffold in drug discovery. Herein we report our investigations into the acid promoted amination of pyrimidine-bearing cyanamide to produce N, N’-disubstituted guanidines. Hydrochloric acid was ... -
Design of multi-luminescent silica-based nanoparticles for the detection of liquid organic compounds
(Journal article; Peer reviewed, 2024)Tracer testing in reservoir formations is utilised to determine residual oil saturation as part of optimum hydrocarbon production. Here, we present a novel detection method of liquid organic compounds by monodisperse SiO2 ... -
Thermodynamically consistent modeling of gas flow and adsorption in porous media
(Journal article; Peer reviewed, 2024)In modeling of gas flow through porous media width adsorption, the thermodynamic properties of the adsorbed phase are usually approximated by those of the bulk liquid. Using non-isothermal, gaseous transport of moist air ... -
Tracing the footprints of Arctic pollution: Spatial variations in toxic and essential elements in Svalbard reindeer (Rangifer tarandus platyrhynchus) faeces
(Journal article; Peer reviewed, 2023)The Arctic is an accumulation zone of long-range transported pollution. In addition, local anthropogenic activities further contribute to regional pollution levels. The Svalbard reindeer (Rangifer tarandus platyrhynchus) ... -
New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering
(Journal article; Peer reviewed, 2023)We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled-cluster singles and doubles (CCSD) and second-order approximate ... -
Per- and poly-fluoroalkyl substances in Tawny Owl (Strix aluco) feathers from Trøndelag, Norway
(Journal article; Peer reviewed, 2023)Per- and polyfluoroalkyl substances (PFASs) are contaminants of global concern due to their ubiquitous occurrence in the environment, bioaccumulation and the adverse effects on organisms. Tawny Owls (Strix aluco) are ... -
Flexible Transparent Electrodes Formed from Template-Patterned Thin-Film Silver
(Peer reviewed; Journal article, 2023)Template-patterned, flexible transparent electrodes (TEs) formed from an ultrathin silver film on top of a commercial optical adhesive – Norland Optical Adhesive 63 (NOA63) – are reported. NOA63 is shown to be an effective ... -
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 ...