Blar i NTNU Open på forfatter "Åstrand, Per-Olof"
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Properties of gold clusters and molecule-coated gold clusters as studied by molecular modeling
Walderhaug, Martin E (Master thesis, 2016)The properties of small gold clusters are studied by use of density functional theory (DFT). A method validation study is conducted to choose a suitable DFT method. Geometry optimizations are performed on a number of ... -
Simulation model for the propagation of second mode streamers in dielectric liquids using the Townsend-Meek criterion
Madshaven, Inge; Åstrand, Per-Olof; Hestad, Øystein; Ingebrigtsen, Stian; Unge, Mikael; Hjortstam, Olof (Journal article; Peer reviewed, 2018)A simulation model for second mode positive streamers in dielectric liquids is presented. Initiation and propagation is modeled by an electron-avalanche mechanism and the Townsend–Meek criterion. The electric breakdown is ... -
Sink-substituerte manganferritters elektromagnetiske egenskaper og mulige bruksområder.
Heistad, Gjermund (Bachelor thesis, 2021)Målet med prosjektet er å gjøre egenrådige kildesøk for å danne argumenter for bruk av ett type materiale for en mer bærekraftig framtid. Elektriske og magnetiske egenskaper ved sink-manganferritter av ulike sammensetninger ... -
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. ... -
Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations
Mahmoodinia, Mehdi; Ebadi, Mahsa; Åstrand, Per-Olof; Chen, De; Cheng, Hong-ye; Zhu, Yi-An (Journal article, 2014)A detailed density functional study of the Pt atom and the Pt dimer adsorption on a polyaromatic hydrocarbon (PAH) is presented. The preferred adsorption site for a Pt atom is confirmed to be the bridge site. Upon adsorption ... -
Surface and bulk properties of chromium oxide: Implications for reduction by methane
Skjelbred, Kristin Marie; Åstrand, Per-Olof; Støvneng, Jon Andreas; Andersson, Stefan (Journal article; Peer reviewed, 2015)A computational method for Cr2O3 and Cr3C2 has been established based on a systematic investigation of functionals, basis sets and corrections for dispersion, self-interaction and relativistic effects. The suggested method ... -
Thermo-molecular orientation effects in fluids of dipolar dumbbells
Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando (Journal article, 2014)We use molecular dynamics simulations in applied thermal gradients to study thermomolecular orientation (TMO) of size-asymmetric dipolar dumbbells with different molecular dipole moments. We find that the direction of the ... -
Tuning the Electronic Properties of Single-Atom Pt Catalysts by Functionalization of the Carbon Support Material
Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De (Journal article; Peer reviewed, 2017)When using support materials in heterogeneous catalysis, a fundamental understanding of the interactions between the catalyst and the support material is of critical importance. In this work, the stability, electronic ... -
Vibrational motion in molecules
Ofstad, Benedicte (Master thesis, 2014)Zero-point vibrational corrections are carried out with analytical geometry and property derivatives at DFT level. This correction is obtained using a variation-perturbation approach, and is carried out around a variationally ...