Blar i Institutt for kjemi på forfatter "Haghdani, Shokouh"
-
Complex Frequency-Dependent Polarizability through the π → π* Excitation Energy of Azobenzene Molecules by a Combined Charge- Transfer and Point-Dipole Interaction Model
Haghdani, Shokouh; Davari, Nazanin; Sandnes, Runar; Åstrand, Per-Olof (Journal article; Peer reviewed, 2014)The complex frequency-dependent polarizability and π → π* excitation energy of azobenzene compounds are investigated by a combined charge-transfer and point-dipole interaction (CT/PDI) model. To parametrize the model, we ... -
Local electric field factors by a combined charge-transfer and point-dipole interaction model
Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof; Schatz, George C. (Peer reviewed; Journal article, 2015)A force-field model for the local electric field as a linear response to a frequency-dependent external electric field is presented based on a combined charge-transfer and point–dipole interaction (CT-PDI) force-field model ... -
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 ... -
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. ...