Institutt for kjemi
Recent Submissions
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Rapid, comprehensive screening of ionic liquids towards sustainable applications
(Peer reviewed; Journal article, 2019)A computational screening strategy applied to 8 million synthetically diverse ionic liquids, demonstrates its value for sustainable solvent design. In contrast to previous studies which have largely focused on single ... -
A high-resolution polarimeter formed from inexpensive optical parts
(Peer reviewed; Journal article, 2020)We describe a high resolution laser polarimeter built from commodity optical components. The optical rotation angle is determined by measuring the phase difference between two harmonically modulated polarised laser beams ... -
Strategies for the analysis of the elemental metal fraction of Ir and Ru oxides via XRD, XANES, and EXAFS
(Peer reviewed; Journal article, 2019)Iridium and ruthenium oxide are active electrocatalysts for oxygen evolution. The relation between preparation method, structure, and behavior of mixed oxides of iridium and ruthenium are of interest in order to obtain ... -
Thermodynamic properties of the 3D Lennard-Jones/spline model
(Peer reviewed; Journal article, 2019)In the Lennard-Jones spline (LJ/s) model, the Lennard-Jones (LJ) potential is truncated and splined so that both the pair potential and the force continuously approach zero at rc ≈ 1.74σ. It exhibits the same structural ... -
Effects of Leachates from UV-Weathered Microplastic in Cell-Based Bioassays
(Peer reviewed; Journal article, 2019)Standard ecotoxicological testing of microplastic does not provide insight into the influence that environmental weathering by, e.g., UV light has on related effects. In this study, we leached chemicals from plastic into ... -
Flow Field Patterns for Proton Exchange Membrane (PEM) Fuel Cells
(Journal article; Peer reviewed, 2020)Flow field designs for the bipolar plates of the proton exchange membrane fuel cell are reviewed; including the serpentine, parallel, interdigitated, mesh type or their mixtures, furthermore 2D circular and 3D tubular ... -
Minimum entropy production in a distillation column for air separation described by a continuous non-equilibrium model
(Journal article; Peer reviewed, 2020)In this work, we apply the rate-based model of Taylor and Krishna to describe the separation of air in a low-pressure, packed distillation column. By use of numerical optimization, we identify the temperature profile for ... -
Element content and bioaccessibility assessment of different size fractions of airborne particulate matter Ambient exposure (Trondheim, Norway) and occupational exposure (rehabilitation of the Freifjord tunnel, Norway)
(Doctoral theses at NTNU;2019:359, Doctoral thesis, 2019) -
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles
(Journal article; Peer reviewed, 2019)The fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQFμ (J. Chem. Theory Comput.2019, 15, 2233–2245), is extended to the evaluation of nuclear gradients and the calculation ... -
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes
(Journal article; Peer reviewed, 2019)The fully polarizable Quantum Mechanics/Molecular Mechanics (QM/MM) approach based on fluctuating charges and fluctuating dipoles, named QM/FQFμ [T. Giovannini et al., J. Chem. Theory Comput. 15, 2233 (2019)], is extended ... -
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes
(Journal article; Peer reviewed, 2019)We demonstrate the pivotal role of quantum mechanics density confinement effects on solvatochromic shifts. In particular, by resorting to a quantum mechanics/molecular mechanics (QM/MM) approach capable of accounting for ... -
Phthalate metabolites in harbor porpoises (Phocoena phocoena) from Norwegian coastal waters
(Journal article; Peer reviewed, 2020)The exposure of marine mammals to phthalates has received considerable attention due to the ubiquitous occurrence of these pollutants in the marine environment and their potential adverse health effects. The occurrence of ... -
Predicting the mechanism and rate of H-NS binding to at-rich DNA
(Journal article; Peer reviewed, 2019)Bacteria contain several nucleoid-associated proteins that organize their genomic DNA into the nucleoid by bending, wrapping or bridging DNA. The Histone-like Nucleoid Structuring protein H-NS found in many Gram-negative ... -
The presence, emission and partitioning behavior of polychlorinated biphenyls in waste, leachate and aerosols from Norwegian waste-handling facilities
(Journal article; Peer reviewed, 2020)Even though production and open use of polychlorinated biphenyls (PCBs) have been phased out in Western industrialised countries since the 1980s, PCBs were still present in waste collected from different waste handling ... -
Latitudinal, seasonal and depth-dependent variation in growth, chemical composition and biofouling of cultivated Saccharina latissima (Phaeophyceae) along the Norwegian coast
(Journal article; Peer reviewed, 2020)The Norwegian coastline covers more than 10° in latitude and provides a range in abiotic and biotic conditions for seaweed farming. In this study, we compared the effects of cultivation depth and season on the increase in ... -
Prediction of Absorption Spectrum Shifts in Dyes Adsorbed on Titania
(Journal article; Peer reviewed, 2019)Dye adsorption on metal-oxide films often results in small to substantial absorption shifts relative to the solution phase, with undesirable consequences for the performance of dye-sensitized solar cells and optical sensors. ... -
An Orbital Invariant Similarity Constrained Coupled Cluster Model
(Journal article; Peer reviewed, 2019)We present a similarity constrained coupled cluster method able to describe conical intersections between two excited electronic states of the same symmetry. For a given pair of states, this singles and doubles method ... -
Synthesis of phenothiazine derivatives as small molecular acceptors for organic photovoltaics
(Master thesis, 2019)For å oppnå de Forente Nasjoners 17 bærekraftsmål som ble vedtatt i 2015 må en økning i bærekraftig energiproduksjon til. Veksten i solenergimarkedet er hurtig, og utviklingen av alternativer til silisiumbaserte solceller ... -
Organophosphate esters in indoor dust from 12 countries: Concentrations, composition profiles, and human exposure
(Journal article; Peer reviewed, 2019)A total of 20 organophosphate triesters (OPEs), including seven alkyl-OPEs, three chlorinated (Cl)-OPEs, seven aryl-OPEs, and three oligomeric-OPEs were measured in 341 house dust samples collected from 12 countries during ... -
Thermoelectric Power of Ion Exchange Membrane Cells Relevant to Reverse Electrodialysis Plants
(Journal article; Peer reviewed, 2019)A thermoelectric cell is designed and experiments are carried out in order to measure Seebeck coefficients of ion exchange membranes at different constant concentrations of NaCl in water. The purpose of the investigation ...
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