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Molecular Dynamics Analysis of Enantioselective Mechanism of Chiral Thieno-, Furo-, and Pyrrolopyrimidine Kinase Inhibitors of EGFR
(Master thesis, 2020)Epidermal growth factor receptor (EGFR) inhibitors interrupt EGFR-dependent cellular signaling pathways that lead to accelerated cancerous tumor growth and proliferation, and are actively developed for treatment of various ... -
Molecular dynamics in exited systems; problems and application for photochemical reactions
(Bachelor thesis, 2021)This thesis aims to illustrate the limitations of quantum chemistry under the Born-Oppenheimer approx-imation, especially related to exited state systems and electronic transitions. Two of the most suitablemethods for ... -
Molecular dynamics simulation of sodium diffusion in amorphous carbon using optimized reactive force field
(Master thesis, 2017)A reactive force fieldhas been optimized to study sodium intercalation and diffusion into graphitic carbon at high temperature. The resulting force field reproduces training data and calculates new data with moderate ... -
Molecular Dynamics Simulations of Metal / Molten Alkali Carbonate Interfaces
(Journal article, 2017)Neutral and charged interfaces between molten alkali carbonates M2CO3 (M = Li, Na, and K) and planar solid walls have been investigated by molecular dynamics based on a rigid-ions force field. Simulations cover the temperature ... -
Molecular Engineering and Photovoltaic Evaluation of Phenothiazine and Triarylamine Dyes for Dye-Sensitized Solar Cells
(Doctoral theses at NTNU;2019:254, Doctoral thesis, 2019)De klimatiske konsekvensene av økende CO2 utslipp har vært godt kjent siden Svante Arrhenius’ tidlige forskning i 1896. Han korrelerte global temperatur og atmosfærisk CO2-konsentrasjon, og gav nøyaktige estimater på den ... -
Molecular modeling of ionization processes relevant for electrically insulating liquids
(Doctoral thesis at NTNU;2015:141, Doctoral thesis, 2015)Insulating liquids are often used as a dielectric barrier between two electrodes in high-voltage devices and may suffer a breakdown in high electric fields. Breakdown happens when a conductive plasma channel, a streamer, ... -
Molecular orbital theory in cavity QED environments
(Peer reviewed; Journal article, 2022)Coupling between molecules and vacuum photon fields inside an optical cavity has proven to be an effective way to engineer molecular properties, in particular reactivity. To ease the rationalization of cavity induced effects ... -
Molecular Simulations of Gas Hydrates: Stability and Transport Properties
(Doctoral theses at NTNU;2018:213, Doctoral thesis, 2018)At high pressures, mixtures of water and gas can form a crystalline compund called a gas hydrate. A considerable amount of methane hydrate exists at the sea floor and in permafrost regions. It is desirable to harvest this ... -
Molecular structure and conformational composition of methyl chloroacetate: An electron-diffraction and ab initio molecular orbital investigation
(Journal article; Peer reviewed, 2010) -
Molecularly imprinted polymers as selective sorbents for solid-phase extraction
(Bachelor thesis, 2020) -
Monitoring of Natural Waters and Sediments and Treatment by Electrochemistry and Activated Carbon of Trace Elements in Acid Mine Drainage at the Location of a Former Ore Processing Facility in Trondheim
(Master thesis, 2020)Killingdal er et område i Trondheim hvor det inntil 1986 foregikk prosessering og skipstransport av malm. Dette førte til omfattende forurensning av jord og sedimenter i næromådet. Det har vært oppryddingsprosjekter både ... -
Moving forward in microplastic research: A Norwegian perspective
(Peer reviewed; Journal article, 2021)Given the increasing attention on the occurrence of microplastics in the environment, and the potential envi-ronmental threats they pose, there is a need for researchers to move quickly from basic understanding to applied ... -
Multi-analytical investigation into painting materials and techniques: the wall paintings of Abuna Yemata Guh church
(Peer reviewed; Journal article, 2016)Abuna Yemata Guh is one of the nine Saints who are traditionally claimed to have come to Northern Ethiopia in the beginning of the sixth century and established monasteries in the Tigray region. The church, named after ... -
Multi-commodity price risk hedging in the Atlantic salmon farming industry
(Peer reviewed; Journal article, 2021)Cost management has received limited attention in the aquaculture industry due to historically high profit margins. This trend, however, is not likely to continue. This creates a need for knowledge on optimally managing ... -
Multi-component interfacial transport as described by the square gradient model: evaporation and condensation.
(Doktoravhandlinger ved NTNU, 1503-8181; 2009:176, Doctoral thesis, 2009)The aim of this thesis is to build a theoretical approach which allows to describe the behavior of fluid during evaporation and condensation in multicomponent systems. We consider isotropic non-polarizable mixtures. We ... -
Multi-method atomistic modelling of sodium-carbon interactions: Atomistic modelling towards the increased durability of carbon cathodes in primary aluminium production
(Doctoral theses at NTNU;2017:9, Doctoral thesis, 2017)Karbonmaterialer brukes som kledning under produksjonen av primærmetall. Høy temperatur, strøm og et kjemisk tærende miljø sliter materialene under drift. En bidragende årsak til slitasjen er inntrengning av natrium. ... -
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 ... -
Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital
(Peer reviewed; Journal article, 2019)In the multilevel coupled cluster approach, an active orbital space is treated at a higher level of coupled cluster theory than the remaining inactive orbitals. We introduce the multilevel CC2 method where CC2 is used for ... -
Multilevel coupled cluster methods for large molecular systems
(Doctoral theses at NTNU;2020:240, Doctoral thesis, 2020)The coupled cluster hierarchy of models can be used to accurately describe electronic excitations in molecular systems. However, the standard coupled cluster models are expensive and their cost severely limits the size of ... -
Multilevel coupled cluster theory: Development, implementation and application of multilevel coupled cluster theory for core and valence excited states
(Doctoral thesis at NTNU;2016:267, Doctoral thesis, 2016)This thesis consist of seven papers and an introduction describing the ongoing development and applications of multilevel coupled cluster theory. Coupled cluster theory is one of the most accurate, but also one of the ...