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- Auayporn Jiemchooroj, Patrick Norman
- The Journal of chemical physics
- 2007

The complex linear polarization propagator approach has been applied to the calculation of electronic circular dichroism spectra of 3R-chloro-1-butyne, 3R-methylcyclopentanone, 3S-methylcyclohexanone, 4R-1,1-dimethyl-[3]-(1,2)ferrocenophan-2-on, S-3,3,3',3'-tetramethyl-1,1'-spirobi[3H,2,1]-benzoxaselenole, and the fullerene C84. Using time-dependent… (More)

- Auayporn Jiemchooroj, Patrick Norman, Bo E. Sernelius
- The Journal of chemical physics
- 2005

The frequency-dependent polarizabilities and the C6 dipole-dipole dispersion coefficients for the first members of the polyacenes namely benzene, naphthalene, anthracene, and naphthacene as well as the fullerene C60 have been calculated at the time-dependent Hartree-Fock level and the time-dependent density-functional theory level with the hybrid B3LYP… (More)

This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules and of electronic circular dichroism spectra of chiral molecules. The former is expressed in terms of the C6 dipoledipole dispersion coefficients and the latter is given in terms of the extinction coefficient ∆ǫ. In a series of… (More)

- Auayporn Jiemchooroj, Patrick Norman
- The Journal of chemical physics
- 2008

The x-ray absorption and circular dichroism K-edge spectra for the D(2)-isomer of C(84) have been determined using the complex polarization propagator method in conjunction with Kohn-Sham density functional theory. The circular dichroism spectrum is rich in details and, in comparison to the absorption spectrum, it provides a superior resolution of the… (More)

- Auayporn Jiemchooroj, Ulf Ekström, Patrick Norman
- The Journal of chemical physics
- 2007

The complex polarization propagator method [J. Chem. Phys. 123, 194103 (2005)] has been employed in conjunction with density functional theory and gauge-including atomic orbitals in order to determine the near-edge x-ray absorption and natural circular dichroism spectra of L-alanine in its neutral and zwitterionic forms. Results are presented for the… (More)

- Patrick Norman, Auayporn Jiemchooroj, Bo E. Sernelius
- J. Comput. Meth. in Science and Engineering
- 2004

- Auayporn Jiemchooroj, Bo E. Sernelius, Patrick Norman
- J. Comput. Meth. in Science and Engineering
- 2007

The frequency dependent polarizabilities of closed-shell alkali metal clusters containing up to ten lithium, potassium, and rubidium atoms have been calculated using the linear complex polarization propagator approach in conjunction with Hartree–Fock and Kohn–Sham density functional theory. In combination with polarizabilities for C60 from a previous work… (More)

- Auayporn Jiemchooroj, Patrick Norman, Bo E. Sernelius
- The Journal of chemical physics
- 2006

The frequency-dependent polarizabilities of closed-shell sodium clusters containing up to 20 atoms have been calculated using the linear complex polarization propagator approach in conjunction with Hartree-Fock and Kohn-Sham density functional theories. In combination with polarizabilities for C(60) from a previous work [J. Chem. Phys. 123, 124312 (2005)],… (More)

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