Now showing items 21-33 of 33

    • Optical rotation from coupled cluster and density functional theories 

      Haghdani, Shokouh (Doctoral theses at NTNU; 2018:31, Doctoral thesis, 2018)
      Chiral compounds are of fundamental importance in medical chemistry, biochemistry, and industry. Optical rotation, which is one of the most well-known optical responses of chiral molecules to an electromagnetic field, is ...
    • 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, ...
    • Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption 

      J. A. Wolf, Thomas; Heilemann Myhre, Rolf; P. Cryan, James; Coriani, Sonia; Squibb, Richard; Battistoni, Andrea; Berrah, Nora; Bostedt, Christoph; Bucksbaum, Phil; Coslovich, Giacomo; Feifel, Raimund; J. Gaffney, Kelly; Grilj, Jakob; Martinez, Todd J.; Miyabe, Shungo; Moeller, Stefan P.; Mucke, Melanie; Natan, Adi; Obaid, Razid; Osipov, Timur; Plekan, Oksana; Wang, Song; Koch, Henrik; Gühr, Markus (Journal article; Peer reviewed, 2017)
      Many photoinduced processes including photosynthesis and human vision happen in organic molecules and involve coupled femtosecond dynamics of nuclei and electrons. Organic molecules with heteroatoms often possess an important ...
    • Probing ultrafast ππ*/nπ* internal conversion inorganic chromophores via K-edge resonantabsorption 

      Koch, Henrik; Myhre, Rolf H.; Coriani, Sonia (Journal article; Peer reviewed, 2017)
      Many photoinduced processes including photosynthesis and human vision happen in organic molecules and involve coupled femtosecond dynamics of nuclei and electrons. Organic molecules with heteroatoms often possess an important ...
    • Quantum Chemical Calculations on the Physisorption of Molecular Hydrogen on N-doped Graphene 

      Tveeikrem, Marit Elise Endresen (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 ...
    • Reduced orbital space coupled cluster calculations using a multilevel Hartree-Fock wave function 

      Sæther, Sandra (Master thesis, 2017)
      Embedding, or multilevel, schemes have become exceedingly popular in recent years. The idea is to divide the system into an active part, which is treated by an accurate quantum mechanical method, and then treat the rest ...
    • Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics 

      Kjønstad, Eirik Fadum; Koch, Henrik (Journal article; Peer reviewed, 2017)
      The motion of electrons and nuclei in photochemical events often involves conical intersections, or degeneracies between electronic states. They serve as funnels in nuclear relaxation processes where the electrons and ...
    • Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles 

      Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof (Journal article; Peer reviewed, 2017)
      Optical rotations of several conformers of four fluorinated molecules containing the 1-naphthalene or 4-(benzyloxy)phenyl group at the stereocenter have been calculated both in the gas phase and in an aqueous environment. ...
    • Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges 

      Faber, Rasmus; Kjønstad, Eirik Fadum; Koch, Henrik; Coriani, Sonia (Journal article; Peer reviewed, 2019)
      We present an equation of motion coupled cluster singles and doubles approach for computing transient absorption spectra from a triplet excited state. The implementation determines the left and right excitation vectors by ...
    • Symmetric Coupled Cluster Theory 

      Kjønstad, Eirik Fadum (Master thesis, 2016)
      We introduce a novel coupled cluster formulation for the ground state, symmetric coupled cluster (SCC) theory, and an extension to excited states, molecular properties, and transition elements called symmetric equation of ...
    • 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 ...
    • The persistent spin helix in the presence of hyperfine interactions 

      Qvist, Jørgen Holme (Master thesis, 2018)
      We study the effect of hyperfine interaction in the persistent spin helix (PSH) by investigating the nuclear spin pumping caused by non-equilibrium electron spin dynamics. In the first two chapters we rederive, based on ...
    • Using Localized Molecular Orbitals in the Multi-level Coupled Cluster Approach 

      Stakvik, Linda (Master thesis, 2016)
      In multi-level coupled cluster theory local orbitals have traditionally been generated us- ing Cholesky decomposition of the Hartree-Fock density matrix. Orbitals obtained through Cholesky decomposition are not very local ...