Browsing Institutt for kjemi by Title
Now showing items 357-376 of 1404
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Energy-Based Molecular Orbital Localization in a Specific Spatial Region
(Peer reviewed; Journal article, 2020)We present a novel energy-based localization procedure able to localize molecular orbitals into predefined spatial regions. The method is defined in a multiscale framework based on the multilevel Hartree–Fock approach. In ... -
Energy-Efficient Designs of Systems: From Nature to Chemical Engineering
(Master thesis, 2019)Dette masterprosjektet omfatter en undersøkelse av to forskjellige emner. Vi bruker teorien om irreversibel termodynamikk som et rammeverk for å betrakte effekten av geometri på energi-effektivitet av systemer i naturen. ... -
Engineering chemistry in the strong coupling regime: theoretical insights and new perspectives
(Doctoral theses at NTNU;2023:316, Doctoral thesis, 2023)Cavity quantum optics deals with the interaction of photons and molecules inside an optical cavity, i.e., in the region between two closely spaced mirrors. Perfect optical cavities can only support certain frequencies of ... -
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 ... -
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 ... -
Enhancing Scientific Support for the Stockholm Convention's Implementation: An Analysis of Policy Needs for Scientific Evidence
(Peer reviewed; Journal article, 2022)The Stockholm Convention is key to addressing the global threats of persistent organic pollutants (POPs) to humanity and the environment. It has been successful in identifying new POPs, but its national implementation ... -
Enhancing the quality of chemistry education in Ethiopia: A study of the use and impact of small-scale chemistry experimentation
(Doctoral thesis at NTNU;2015:243, Doctoral thesis, 2015)Despite the policy recommendations for active and practical oriented teaching, the current situation in Ethiopian science classrooms can be described as teacher-centred, where teaching styles such as practical work are ... -
Entropy facilitated active transport
(Journal article; Peer reviewed, 2017)We show how active transport of ions can be interpreted as an entropy facilitated process. In this interpretation, a particular change in the pore geometry through which substrates are transported gives rise to a driving ... -
Entropy facilitated active transport
(Journal article; Peer reviewed, 2017)We show how active transport of ions can be interpreted as an entropy facilitated process. In this interpretation, a particular change in the pore geometry through which substrates are transported gives rise to a driving ... -
Entropy Models and their Predictions of Phase Stability for High-Entropy Alloys
(Bachelor thesis, 2024)En ny kategori av legeringer ble foreslått i 2004, med sin distinksjon om at de har høy konfigurasjonell entropi. I den opprinnelige artikkelen pekte forfatterne på nettopp nettopp denne entropi-termen som stabiliserings ... -
Entropy production beyond the thermodynamic limit from single-molecule stretching simulations
(Peer reviewed; Journal article, 2020)Single-molecular systems are a test bed to analyze to what extent thermodynamics applies when the size of the system is drastically reduced. Isometric and isotensional single-molecule stretching experiments and their ... -
Entropy Production Minimization as Design Principle for Membrane Systems: Comparing Equipartition Results to Numerical Optima
(Journal article; Peer reviewed, 2017)Entropy production minimization procedures presented in literature show that under different assumptions the optimal solution might be characterized by different thermodynamic quantities being constant. These constant ... -
Environmental cycling of atmospheric mercury in the Arctic: Chemical fractionation, desposition and post despositional fate
(Doktoravhandlinger ved NTNU, 1503-8181; 2011:272, Doctoral thesis, 2011) -
Epothilones as Anticancer Drugs
(Bachelor thesis, 2020) -
Equation of state for confined fluids
(Peer reviewed; Journal article, 2022)Fluids confined in small volumes behave differently than fluids in bulk systems. For bulk systems, a compact summary of the system's thermodynamic properties is provided by equations of state. However, there is currently ... -
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 ... -
Equilibrium and Nonequilibrium Thermodynamics of Planar and Curved Interfaces
(Doctoral thesis at NTNU;2015:301, Doctoral thesis, 2015)Interfaces can be found everywhere and their properties are of major importance to a wide variety of processes, ranging from DNA replication to weather forecasts. This work is a fundamental study of systems with planar ... -
Equilibrium geometry optimization using a multilevel Hartree-Fock wave function
(Master thesis, 2020)Optimering av likevektsgeometrier er et viktig trinn i studiet av diverse molekylære egenskaper. Mangle slike egenskaper er lokale, hovedsaklig knyttet til en liten region av det totale molekylære systemet. Dette gjør ... -
Equilibrium properties of the reaction H2=2H by classical molecular dynamics simulations
(Journal article; Peer reviewed, 2014)We have developed a classical molecular dynamics model for the hydrogen dissociation reaction, containing two- and three-particle potentials derived by Kohen, Tully and Stillinger. Two fluid densities were investigated for ... -
Er fullstendig selektiv inhibering av CLK1 en mulighet?
(Bachelor thesis, 2021)Cdc2-like kinase 1 (CLK1) er en proteinkinase som er involvert i pre-mRNA spleising. Den er sammenkoblet med flere sykdommer. Derfor er inhibering av CLK1 er et svært aktuelt tema, da dette kan forhindre flere lidelser. ...