Blar i Institutt for kjemi på dokumenttype "Journal article"
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Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon and their mixtures
(Peer reviewed; Journal article, 2023)The DFT is developed to study the interfacial properties of hydrogen, helium, neon, deuterium and their mixtures, i.e. fluids that are strongly influenced by quantum effects at low temperatures. White Bear fundamental ... -
Climate change mitigation effects: How do potential CO2 leaks from a sub-seabed storage site in the Norwegian Sea affect Astarte sp. bivalves?
(Peer reviewed; Journal article, 2021)Carbon capture and storage (CCS) is one of the most promising mitigation strategies for reducing the emissions of carbon dioxide (CO2) to the atmosphere and may substantially help to decelerate global warming. There is an ... -
CO2 induced phase transitions in diamine-appended metal-organic frameworks
(Journal article; Peer reviewed, 2015)Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal organic framework. These materials exhibit a step in the adsorption isotherm ... -
Collaborative automation and IoT technologies for coastal ocean observing systems
(Journal article; Peer reviewed, 2021) -
A comparative study of experiments and theories on steady-state evaporation of water
(Journal article, 2022)A precise description of energy and mass transport across the liquid-vapor interface of water is central in dis- ciplines spanning from climatology to seawater desalination. We present a critical assessment of six recent ... -
Comparison Between 8-Methoxypsoralen and 5-Aminolevulinic Acid in Killing T Cells of Photopheresis Patients Ex Vivo
(Journal article; Peer reviewed, 2018)Background and Objective Extracorporeal photopheresis (ECP), an established modality for cutaneous T‐cell lymphoma (CTCL) and graft‐versus‐host disease, involves ex vivo treatment of isolated leukocytes of a patient with ... -
Comparison of Students' Perceived Learning in Two Similar Lab Courses with Different Teaching Staffs
(Journal article, 2020)At the Norwegian University of Science and Technology (NTN), two subjects with similar chemistry laboratory exercises have different practices with respect to the use of permanent and temporary staffs. In an ever-increasing ... -
Complex Frequency-Dependent Polarizability through the π → π* Excitation Energy of Azobenzene Molecules by a Combined Charge- Transfer and Point-Dipole Interaction Model
(Journal article; Peer reviewed, 2014)The complex frequency-dependent polarizability and π → π* excitation energy of azobenzene compounds are investigated by a combined charge-transfer and point-dipole interaction (CT/PDI) model. To parametrize the model, we ... -
Computational modeling of the molecular basis for the calcium-dependence of the mannuronan C-5 epimerase AvAlgE6 from Azotobacter vinelandii
(Peer reviewed; Journal article, 2023)The mannuronan C-5 epimerases catalyze epimerization of β-d-mannuronic acid to α-l-guluronic acid in alginate polymers. The seven extracellular Azotobacter vinelandii epimerases (AvAlgE1–7) are calcium-dependent, and calcium ... -
Computational study of the dissolution of cellulose into single chains: the role of the solvent and agitation
(Journal article; Peer reviewed, 2022)We investigate the dissolution mechanism of cellulose using molecular dynamics simulations in both water and a mixture solvent consisting of water with Na+, OH− and urea. As a first computational study of its kind, we apply ... -
Conductivity and capacitance of streamers in avalanche model for streamer propagation in dielectric liquids
(Journal article; Peer reviewed, 2019)Propagation of positive streamers in dielectric liquids, modeled by the electron avalanche mechanism, is simulated in a needle–plane gap. The streamer is modeled as an RC-circuit where the channel is a resistor and the ... -
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
(Journal article; Peer reviewed, 2015)The process of carbon capture and sequestration has been proposed as a method of mitigating the build-up of greenhouse gases in the atmosphere. If implemented, the cost of electricity generated by a fossil fuel-burning ... -
Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models
(Journal article; Peer reviewed, 2017)In this article, we present a black-box approach for the selection of orbital spaces when computing core excitation energies in the multilevel coupled cluster (MLCC) framework. Information available from the lower level ... -
Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
(Peer reviewed; Journal article, 2020)We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a nonperturbative description of ... -
COx-free hydrogen production from ammonia – mimicking the activity of Ru catalysts with unsupported Co-Re alloys
(Peer reviewed; Journal article, 2020)On-demand production of hydrogen from ammonia is a challenge limiting the implementation of ammonia as a long term hydrogen vector to overcome the difficulties associated with hydrogen storage. Herein, we present the ... -
Crossing conditions in coupled cluster theory
(Journal article; Peer reviewed, 2017)We derive the crossing conditions at conical intersections between electronic states in coupled cluster theory and show that if the coupled cluster Jacobian matrix is nondefective, two (three) independent conditions are ... -
Deciphering the Composition of Fulvic Acids from Recirculating Aquaculture Systems by Quadrupole Time-of-Flight Mass Spectrometry
(Peer reviewed; Journal article, 2022)The constant reuse of waters in recirculating aquaculture systems (RAS) together with the continuous addition of organic matter from fish degradation components, faeces and non-consumed feed promote the accumulation of ... -
The decomposition and emission factors of a wide range of PFAS in diverse, contaminated organic waste fractions undergoing dry pyrolysis
(Peer reviewed; Journal article, 2023)Current treatment options for organic waste contaminated with per- and polyfluoroalkyl substances (PFAS) are generally limited to incineration, composting or landfilling, all resulting in emissions. Dry pyrolysis is a ... -
Defining the pressures of a fluid in a nanoporous, heterogeneous medium
(Journal article, 2022)We describe the thermodynamic state of a single-phase fluid confined to a porous medium with Hill's thermodynamics of small systems, also known as nanothermodynamics. This way of defining small system thermodynamics, with ... -
Degradative behavior and toxicity of alkylated imidazoles
(Journal article; Peer reviewed, 2020)The thermal and oxidative degradation behavior and the corrosiveness of imidazole (Im), 2-methylimidazole (2MIm), 2-ethyl-4-methylimidazole (2E4MIm), 2,4,5-trimethylimidazole (2,4,5MIm), and 1,2,4,5-tetramethylimidazole ...