Now showing items 10-29 of 733

  • Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew M.; Reine, Simen Sommerfelt; Kjærgaard, Thomas (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham ...
  • Morland, Bjørn Helge; Tjelta, Morten; Norby, Truls Eivind; Svenningsen, Gaute (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
    Corrosion in carbon steel pipelines is a major threat for safe CO2 transport, and there have been several projects studying the corrosivity of impurities which could be found in captured CO2. Often only two or three of ...
  • Bore, Sigbjørn Løland (Doctoral thesis / Doktoravhandling, 2020)
    This dissertation aims at advancing the capability of hybrid particle-field simulations of representing various physical phenomena relevant to biological systems. While hybrid particle-field simulations are computationally ...
  • Liu, Xiaoxi; Huey, L. Gregory; Yokelson, Robert J.; Selimovic, Vanessa; Simpson, Isobel J.; Müller, Markus; Jimenez, José L.; Campuzano-Jost, Pedro; Beyersdorf, Andreas J.; Blake, Donald R.; Butterfield, Zachary; Choi, Yonghoon; Crounse, John D.; Day, Douglas A.; Diskin, Glenn S.; Dubey, Manvendra K.; Fortner, Edward; Hanisco, Thomas F.; Hu, Weiwei; King, Laura E.; Kleinman, Lawrence; Meinardi, Simone; Mikoviny, Tomas; Onasch, Timothy B.; Palm, Brett B.; Peischl, Jeff; Pollack, Ilana B.; Ryerson, Thomas B.; Sachse, Glen W.; Sedlacek, Arthur J.; Shilling, John D.; Springston, Stephen; St Clair, Jason M.; Tanner, David J.; Teng, Alexander P.; Wennberg, Paul O.; Wisthaler, Armin; Wolfe, Glenn M. (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
    Wildfires emit significant amounts of pollutants that degrade air quality. Plumes from three wildfires in the western U.S. were measured from aircraft during the Studies of Emissions and Atmospheric Composition, Clouds and ...
  • Solbu, Kasper (Doctoral thesis / Doktoravhandling, 2011)
    During the last decade, there has been an increased concern of impact to human health from exposure to lubricants and organophosphates (OPs) for workers in the aviation industry. In spite of this concern, neither methods ...
  • Løken, Andreas; Saeed, Sarmad Waheed; Norderhaug, Marit; Liu, Xin; Bjørheim, Tor Svendsen (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2016)
    In the present contribution, we assess the efficiency of the alkali metals (Na, K, Rb and Cs) as A-site acceptor dopants in proton conducting BaZrO3 by first principles calculations. The calculated acceptor–proton complexes ...
  • Xu, Kaiqi (Master thesis / Masteroppgave, 2016)
    The combination of solar energy and water splitting hydrogen production results in a feasible, prospective energy conversion and storage process—photoelectrochemical (PEC) water splitting. In this work, an all-solid-state ...
  • Johansen, Klaus Magnus H; Vines, Lasse; Bjørheim, Tor Svendsen; Schifano, Ramon; Svensson, Bengt Gunnar (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)
    Vacancy-mediated migration of Al in single-crystal zinc oxide (ZnO) is investigated using secondary-ion mass spectrometry (SIMS) combined with hybrid density-functional theory (DFT) calculations. A thin film of Al-doped ...
  • Mikoviny, Tomas; Nielsen, Claus Jørgen; Tan, Wen; Wisthaler, Armin; Zhu, Liang; Morken, Anne Kolstad; Nilsen, Terje Niøten (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
    A PTR-QiTOF instrument was deployed in the field in the vicinity of the CO2 Technology Center Mongstad (TCM) for measuring amines in ambient air. The observed single-to-double-digit pptv levels of dimethylamine (DMA) and ...
  • Wiker, Marianne (Master thesis / Masteroppgave, 2006)
    Kvikksølv har en rekke ugunstige effekter på menneskelig helse. Dette har de siste tiårene ført til at det har blitt gjennomført reduksjoner i kvikksølvutslipp. Det meste av mobilt kvikksølv i dag er gjort mobilt av ...
  • Halse, Anne Karine (Master thesis / Masteroppgave, 2006)
    Hensikten med denne oppgaven var å bestemme kvikksølv i jord i et nedbørfelt. Kvikksølv er en langtransportert luftforurensing som slippes ut fra antropogene så vel som naturlige kilder. Kvikksølv på elementær form blir ...
  • Laestadius, Andre; Kvaal, Simen (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
    The mathematical foundation of the so-called extended coupled-cluster method for the solution of the many-fermion Schrödinger equation is here developed. We prove an existence and uniqueness result, both in the full ...
  • Faulstich, Fabian Maximilian; Laestadius, Andre; Legeza, Örs; Schneider, Reinhold; Kvaal, Simen (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
    n quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schrödinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze ...
  • Ringholm, Magnus; Jonsson, Dan Johan; Bast, Radovan; Gao, Bin; Thorvaldsen, Andreas johan; Ekstrøm, Ulf; Helgaker, Trygve; Ruud, Kenneth (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2014)
    We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy ...
  • Gadmar, Tone Charlotte (Doctoral thesis / Doktoravhandling, 2005)
    The study of humic substances faces great analytical challenges due both to the substantial temporal and spatial variations found in nature, and the complexity of humic matter itself. The most significant features of humic ...
  • Yacov, Finkelstein; Raymond, Moreh; Bianchini, Federico; Vajeeston, Ponniah (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
    The partial vibrational density of states (pVDOS) of ice Ih, as simulated by first principle modeling based on density functional theory (DFT), is utilized for computing the Cartesian components of the proton and oxygen ...
  • Jin, Huiting (Master thesis / Masteroppgave, 2008)
    The aggregation and disaggregation caused by temperature and shear rate in aqueous solutions of the thermoresponsive methoxy-poly(ethylene glycol)-block-poly(N-isopropylacrylamide) (MPEG53-b-PNIPAAM113) copolymer was studied ...
  • Guo, Jingheng; Wang, Fushun; Vogt, Rolf David; Zhang, Yuhang; Liu, Cong-Qaing (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)
    Chemical weathering is a fundamental geochemical process regulating the atmosphere-land-ocean fluxes and earth’s climate. It is under natural conditions driven primarily by weak carbonic acid that originates from atmosphere ...
  • Azizi, Marzieh; Ghourchian, Hedayatoallah; Yazdian, Fatemeh; Bagheri Fam, Shahla; Bekhradnia, Sara; Nyström, Bo (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
    With the aim of making specific targeting of silver nanoparticles as a drug for tumor cells and developing new anticancer agents, a novel nano-composite was developed. Albumin coated silver nanoparticles (ASNPs) were ...
  • Bondevik, Tarjei; Kuwabara, Akihide; Løvvik, Ole Martin (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
    A selective sampling procedure is applied to reduce the number of density functional theory calculations needed to find energetically favorable grain boundary structures. The procedure is based on a machine learning algorithm ...