Blar i NTNU Open på forfatter "Hjertenæs, Eirik"

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    • Molecular dynamics simulation of sodium diffusion in amorphous carbon using optimized reactive force field 

      Nguyen, Anh Quynh (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 ...

    • Multi-method atomistic modelling of sodium-carbon interactions: Atomistic modelling towards the increased durability of carbon cathodes in primary aluminium production 

      Hjertenæs, Eirik (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. ...

    • Part A: Investigations of Sodium-Graphite InteractionPart B: Structures and conformational Energies of 1,2- Dihaloethane and Silane AnaloguesPart C: Development of Ab Initio computational Methods based on non-orthogonal Slater Determinants 

      Hjertenæs, Eirik (Master thesis, 2011)
      Part A:Cathode wear is the limiting factor in the lifetime of electrolytic cells in aluminium production. One important reason for wear in carbon cathode materials is the penetration and diffusion of sodium from the melt, ...

    • The Dalton quantum chemistry program system 

      Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonja; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf Egil; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stine; Høyvik, Ida Marie; Iozzi, Maria Francesca; Jansik, Brannislav; Jensen, Hans-Jørgen Aa.; Jonsson, Dan Johan; Jørgensen, Poul; Kauczor, Johanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf Heilemann; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas Bondo; Provasi, Patricio F.; Reine, Simen Sommerfelt; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; Sanchez de Meras, Alfredo; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn Hykkerud; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Ågren, Hans (Journal article; Peer reviewed, 2014)
      Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self-consistent-field, Møller–Plesset, configuration-interaction, and ...