Now showing items 143-162 of 782

  • Olsen, Jógvan Magnus Haugaard; Reine, Simen Sommerfelt; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter; Dundas, Karen O.H; Li, Xin; Cukras, Janusz; Ringholm, Magnus; Hedegård, Erik Donovan; Di Remigio, Roberto; List, Nanna H.; Faber, Rasmus; Tenorio, Bruno Nunes Cabral; Bast, Radovan; Pedersen, Thomas Bondo; Rinkevicius, Zilvinas; Sauer, Stephan P. A.; Mikkelsen, Kurt V.; Kongsted, Jacob; Coriani, Sonia; Ruud, Kenneth; Helgaker, Trygve; Jensen, Hans Jørgen Aa.; Norman, Patrick (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex ...
  • Rojo-Gama, Daniel; Mentel, Lukasz; Kalantzopoulos, Georgios N.; Pappas, Dimitrios; Dovgaliuk, Iurii; Olsbye, Unni; Lillerud, Karl Petter; Beato, Pablo; Lundegaard, Lars Fahl; Wragg, David; Svelle, Stian (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    The deactivation of zeolite catalyst H-ZSM-5 by coking during the conversion of methanol to hydrocarbons was monitored by high-energy space- and time-resolved operando X-ray diffraction (XRD) . Space resolution was achieved ...
  • Miller, Glenn B.S. (Master thesis / Masteroppgave, 2013)
    An in-depth mass spectrometric, computational, and kinetics study of glyoxylate (deprotonated glyoxylic acid) and pyruvate (deprotonated pyruvic acid) has been performed, along with a brief experimental and computational ...
  • Shanmugappirabu, Vijay (Master thesis / Masteroppgave, 2013)
    Langatate (LGT) is a piezoelectric oxide used in the high temperature region. As opposed to α-quartz, which is the most used piezoelectric today, langatate preserves its piezoelectric properties at temperatures up to 1470 ...
  • Saeed, Sarmad Waheed (Doctoral thesis / Doktoravhandling, 2019)
  • Wood, Jaran Raymond (Master thesis / Masteroppgave, 2007)
    The work is based on possible protonic transport in LaNb3O9. This ABO3–type perovskite is known to have large voids in the lattice due to many inherent A-site metal vacancies. Acceptor-doping of this material may facilitate ...
  • Cui, Xuemei (Master thesis / Masteroppgave, 2013)
    La6WO12 shows relatively high proton and mixed proton-electron conductivity and the stoichiometry is modified to La28-xW4+xO54+1.5xv2-1.5x (La/W=5.3-5.7) to synthesize single phase. Acceptor doping this material may help ...
  • Alyeshkina, Nadezda (Master thesis / Masteroppgave, 2013)
    Non-perovskite structured oxides are the promising candidates for fuel cell and/or gas separation membrane applications. Some of them exhibit mixed proton-electron conductivity and are stable towards CO2 and SO2/SO3 ...
  • Emhjellen, Linn Katinka Susanne Shi (Master thesis / Masteroppgave, 2017)
  • Kalland, Liv-Elisif (Master thesis / Masteroppgave, 2010)
    TiNb2O7 er tidligere vist å være en blandet elektron- og protonleder. Mange sider av defektstrukturen er ukjent for TiNb2O7, og en teoretisk og eksperimentell studie av denne ville kunne bidra til økt forståelse av ...
  • Hancke, Ragnhild (Master thesis / Masteroppgave, 2009)
    Ba3La(PO4)3 har i en tidligere studie vist å lede protoner ved høye temperaturer. Aspekter tilknyttet defektstrukturen og transportmekanismene krever imidlertid nærmere undersøkelser og denne oppgaven tilstreber å gi en ...
  • Furøy, Kate Alice (Master thesis / Hovedoppgave, 2005)
    Bariumterbat, BaTbO3, er en perovskitt beslektet med BaCeO3 og BaZrO3, som begge er kjente for å ha høyest protonledningsevne blant høytemperatur protonledere. Undersøkelser har vist at akseptordopet bariumterbat tar opp ...
  • Morken, Anne Kolstad; Pedersen, Steinar; Kleppe, Eirik Romslo; Wisthaler, Armin; Vernstad, Kai; Ullestad, Øyvind; Flø, Nina Enaasen; Faramarzi, Leila; Hamborg, Espen Steinseth (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
    In 2015, the CO2 Technology Centre Mongstad (TCM DA), operated a test campaign using aqueous monoethanolamine (MEA) solvent at 30 wt%. The main objective was to demonstrate and document the performance of the TCM DA Amine ...
  • Heilemann Myhre, Rolf (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
    Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant, resulting in errors when modelling properties like optical ...
  • Reine, Simen Sommerfelt (Doctoral thesis / Doktoravhandling, 2009)
    Nøyaktige simuleringer av kjemiske og biologiske prosesser på molekylært nivå har lenge vært uoppnålig for en rekke molekylære systemer, og har nå blitt mulig for mange av disse systemene gjennom ny metodeutvikling av ...
  • Lutnæs, Ola Berg (Doctoral thesis / Doktoravhandling, 2009)
    To concluse, the work presented in this thesis is a contribution to the understanding and testing of DFT functionals (and also other computational methods) for the calculation of second-order magnetic properties. Vibrational ...
  • Laestadius, Andre; Tellgren, Erik (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
    Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant, resulting in errors when modelling properties like optical ...
  • Pettersen, Anders (Master thesis / Masteroppgave, 2012)
    Atomlagsdeponering, ALD, er en metode for deporing av tynne filmer som er svært jevne og uniforme. Metoden er godt egnet til deponering av belegg på overflater med komplisert geometri, og regnes derfor som et svært viktig ...
  • Getz, Michael (Doctoral thesis / Doktoravhandling, 2017)
    Luminescent materials have become an integral part of our society, being for instance used to light up our buildings and electronic displays. The process of absorbing ultra-violet light and converting it to visible or near ...
  • Yadav, Vitthal Narayan (Doctoral thesis / Doktoravhandling, 2013)
    The basis of supramolecular chemistry is a detailed knowledge of fundamental molecular properties and non-covalent interactions, which is dedicated to the preparation of novel structures as functional materials. Here we ...