Now showing items 288-307 of 1516

  • 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 ...
  • Kneiding, Hannes; Lukin, Ruslan; Lang, Lucas; Reine, Simen; Pedersen, Thomas Bondo; De Bin, Riccardo; Balcells, David (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Machine learning can make a strong contribution to accelerating the discovery of transition metal complexes (TMC). These compounds will play a key role in the development of new technologies for which there is an urgent ...
  • Zeng, Jinzhe; Zhang, Duo; Lu, Denghui; Mo, Pinghui; Li, Zeyu; Chen, Yixiao; Rynik, Marián; Huang, Li’ang; Li, Ziyao; Shi, Shaochen; Wang, Yingze; Ye, Haotian; Tuo, Ping; Yang, Jiabin; Ding, Ye; Li, Yifan; Tisi, Davide; Zeng, Qiyu; Bao, Han; Xia, Yu; Huang, Jiameng; Muraoka, Koki; Wang, Yibo; Chang, Junhan; Yuan, Fengbo; Bore, Sigbjørn Løland; Cai, Chun; Lin, Yinnian; Wang, Bo; Xu, Jiayan; Zhu, Jia-Xin; Luo, Chenxing; Zhang, Yuzhi; Goodall, Rhys E. A.; Liang, Wenshuo; Singh, Anurag Kumar; Yao, Sikai; Zhang, Jingchao; Wentzcovitch, Renata; Han, Jiequn; Liu, Jie; Jia, Weile; York, Darrin M.; Weinan, E.; Car, Roberto; Zhang, Linfeng; Wang, Han (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has ...
  • Abbas, Haider (Master thesis / Masteroppgave, 2022)
  • 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 ...
  • Karen, Pavel (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    While lanthanoids Ln ​= ​Gd to Pr form Ba–Ln ordered double-cell iron perovskites with a wide equilibrium nonstoichiometry from LnBaFe2O5 to over O5.5, the Ce variant of this study no longer forms the CeBaFe2O5 composition. ...
  • 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 ...
  • Schuler, Raphael; Norby, Truls Eivind; Fjellvåg, Helmer (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2020)
    We report the synthesis of phase pure Fe2WO6 and its structural characterization by high quality synchrotron X-ray powder diffraction, followed by studies of electric and thermoelectric properties as a function of temperature ...
  • 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 ...
  • Johansen, Hege Westvold (Master thesis / Masteroppgave, 2020)
  • 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 ...
  • Jalal Ali, Lelaw (Master thesis / Masteroppgave, 2023)
    Because of the limited number of antibiotics available and the similarities in their activity and mode of action, considerable nonclinical and clinical research is being spent in the discovery and development of new and ...