Browsing Institutt for kjemi by Title
Now showing items 925-944 of 1404
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Properties of gold clusters and molecule-coated gold clusters as studied by molecular modeling
(Master thesis, 2016)The properties of small gold clusters are studied by use of density functional theory (DFT). A method validation study is conducted to choose a suitable DFT method. Geometry optimizations are performed on a number of ... -
Protein Folding of Chignolin
(Master thesis, 2022)Chignolin, et miniprotein med 10 aminosyrer, er et modellsystem for β-tråder. For å bestemme hyppigheten og foldemetoden til chignolin, ble chignolin simulert ved hjelp av RETIS, en simuleringsmetode for sjeldne hendelser, ... -
Proteomic profiling of Human Blood after Exercise Training: potential therapeutic targets?
(Master thesis, 2015)Utholdenhetskapasitet er den beste predikatoren for dødelighet blant mennesker. Regelmessig fysisk aktivitet har positive effekter på helse og er brukt som medisin for mange ulike typer sykdommer. Studier har vist at ... -
PyRETIS: A well-done, medium-sized python library for rare events
(Journal article, 2017)Transition Path Sampling techniques are becoming common approaches in the study of rare events at the molecular scale. More efficient methods, such as transition interface sampling (TIS) and replica exchange transition ... -
Pyrrolopyrimidine based CSF1R inhibitors: Attempted departure from Flatland
(Peer reviewed; Journal article, 2024)The colony-stimulating factor 1 receptor (CSF1R) is an attractive target for inflammation disorders and cancers. Based on a series of pyrrolo[2,3-d]pyrimidine containing two carbo-aromatic rings, we have searched for new ... -
Per- and polyfluoroalkyl substances (PFASs) in muscle and liver from white-tailed eagles (Haliaeetus albicilla), Norway
(Master thesis, 2020)Per- og polyfluorerte alkylstoffer (PFAS) er en stor familie av kjemikalier som brukes i både industrielle -og kommersielle produkter. Flere PFAS er vidt spredt i miljøet, har potensiale til å bioakkumuleres i organismer, ... -
Quantification of Polycyclic Aromatic Hydrocarbons in Sediment Samples from the Trondheimsfjord by Accelerated Solvent Extraction and GC-MS
(Master thesis, 2017)Polycyclic aromatic hydrocarbons (PAHs) are a group of hundreds of different chemical com- pounds that are formed mainly by incomplete combustion of organic matter. PAHs are also found as complex mixtures in fossil fuels ... -
Quantifying Growth of Anisotropic Gold Nanoparticles and Understanding Growth Mechanisms
(Master thesis, 2021)Studiet av anisotrope gullnanopartikler (AuNPs) og deres vekst er et område av stor interesse på grunn av deres bemerkelsesverdige biokompatible og plasmoniske egenskaper. Disse egenskapene er sterkt avhengig av størrelse ... -
Quantum Chemical Calculations on the Physisorption of Molecular Hydrogen on N-doped Graphene
(Master thesis, 2013)We have investigated the hydrogen storage ability of nitrogen substituted graphene, through studieson the adsorption by performing quantum chemistry calculations on the model system using the aug-cc-pVDZ basis set at MP2 ... -
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 ... -
Rapid Determination of Per- and Polyfluoroalkyl Substances (PFAS) in Harbour Porpoise Liver Tissue by HybridSPE®–UPLC®–MS/MS
(Journal article; Peer reviewed, 2021)A rapid hybrid solid phase extraction (HybridSPE®) protocol tailored to ultra-performance liquid chromatography–electrospray ionization tandem mass spectrometry (UPLC®–ESI–MS/MS) analysis was developed for the determination ... -
Rapid determination of thyroid hormones in blood plasma from Glaucous gulls and Baikal seals by HybridSPE®-LC-MS/MS
(Peer reviewed; Journal article, 2021)A rapid hybrid solid phase extraction (HybridSPE®) protocol tailored to liquid chromatography–electrospray ionization tandem mass spectrometry (LC–ESI–MS/MS) analysis, was developed for the determination of four thyroid ... -
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 ... -
Rare event simulations reveal subtle key steps in aqueous silicate condensation
(Journal article; Peer reviewed, 2017)A replica exchange transition interface sampling (RETIS) study combined with Born-Oppenheimer molecular dynamics (BOMD) is used to investigate the dynamics, thermodynamics and mechanism of the early stages of the silicate ... -
Rational design of protein inhibitors using molecular modelling and multivariate analysis
(Doktoravhandlinger ved NTNU, 1503-8181; 2004:59, Doctoral thesis, 2004)Cancer cells utilise signalling cascades involving protein kinases for their growth and survival. Hence, design of protein inhibitors that block the function of these signalling proteins is interesting for the development ... -
Rational Drug Design: Synthetic studies toward potential selective inhibitors of tyrosine kinase 2
(Doktoravhandlinger ved NTNU, 1503-8181; 2013:124, Doctoral thesis, 2013) -
Reactivity and Synergism of Vanadium in Microporous Supports with Copperas a Co-cation
(Doktoravhandlinger ved NTNU, 1503-8181; 2014:213, Doctoral thesis, 2014)This study investigates three-dimensional (3-D) microporous materials as carrier systems for vanadium species for the oxidation of propene, also examining the effect of copper as a co-cation.Various 3-D systems have been ... -
Reactivity of Anode Raw Materials and Anodes for Production of Aluminium
(Dr. ingeniøravhandling, 0809-103X; 2001:117, Doctoral thesis, 2002)In the Hall-Héroult process for primary production of aluminium, a considerable amount of anode carbon is lost through unwanted gasification in air and CO2. The carbon gasification reactions are catalyzed by a number of ... -
Real-time coupled-cluster approaches for electronic multiphoton processes in atoms and molecules
(Doctoral theses at NTNU;2023:227, Doctoral thesis, 2023)This thesis explores time-dependent coupled cluster (TDCC) and time-dependent equation-of-motion coupled cluster (TD-EOM-CC) methods in quantum chemistry. As part of the thesis work, these methods were integrated into the ... -
Recent advances in NMR structure elucidation of small organic molecules
(Bachelor thesis, 2020)