2021
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1. |
Jakubowska, Katarzyna; Pecul-Kudelska, Magdalena; Ruud, Kenneth. Relativistic Four-Component DFT Calculations of Vibrational Frequencies. Journal of Physical Chemistry A 2021 ;Volum 125. s. 10315-10320 UiT
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2011
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2. |
Pecul-Kudelska, Magdalena; Ruud, Kenneth. The optical activity of beta,gamma-enones in ground and excited states using circular dichroism and circularly polarized luminescence. Physical Chemistry, Chemical Physics - PCCP 2011 ;Volum 13.(2) s. 643-650 UiT
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3. |
Pikulska, Anna; Kauch, Malgorzata; Pecul-Kudelska, Magdalena. Theoretical Prediction of the Spin-Spin Coupling Constants between an Axis and Macrocycle of a Rotaxane. Journal of Physical Chemistry A 2011 ;Volum 115.(39) s. 10795-10800 UiT
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2010
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4. |
Pecul-Kudelska, Magdalena; Deillon, Christine; Thorvaldsen, Andreas johan; Ruud, Kenneth. The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment. Journal of Raman Spectroscopy 2010 ;Volum 41.(10) s. 1200-1210 UiT
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2007
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5. |
Pecul, Magdalena; Ruud, Kenneth. Solvent effects on natural optical activity. I: Continuum Solvation Models in Chemical Physics: From Theory to Applications. John Wiley & Sons 2007 ISBN 0470029382. s. 206-219 UiT
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2006
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6. |
Pecul, Magdalena; Lamparska, Ewa; Cappelli, Chiara; Frediani, Luca; Ruud, Kenneth. Solvent Effects on Raman Optical Activity Spectra Calculated Using the Polarizable Continuum Model. Journal of Physical Chemistry A 2006 ;Volum 110. s. 2807-2815 UiT
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2005
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7. |
Pecul, Magdalena; Ruud, Kenneth. The ab initio calculation of optical rotation and electronic circular dichroism. Advances in Quantum Chemistry 2005 ;Volum 50. s. 185- UiT
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8. |
Cybulski, H; Pecul, Magdalena; Pecul, M; Helgaker, Trygve; Jaszunski, M. Theoretical studies of nuclear magnetic resonance parameters for the proton-exchange pathways in porphyrin and porphycene. Journal of Physical Chemistry A 2005 ;Volum 109. UiT UiO
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9. |
Pecul, Magdalena. Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives. Chemical Physics Letters 2005 ;Volum 404. UiT
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10. |
Pecul, Magdalena; Marchesan, Domenico; Ruud, Kenneth; Coriani, Sonia. Polarizable continuum model study of solvent effects on electronic circular dichroism parameters. Journal of Chemical Physics 2005 ;Volum 122. s. - UiT
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11. |
Pecul, Magdalena; Ruud, Kenneth. Ab initio calculation of vibrational Raman optical activity. International Journal of Quantum Chemistry 2005 ;Volum 104. s. 816-829 UiT
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2004
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12. |
Pecul, Magdalena; Ruud, Kenneth. Solvent effects on the spin-spin coupling constants of acetylene revisited: Supermolecular and polarizable continuum model calculations. Magnetic Resonance in Chemistry 2004 ;Volum 42. s. S128-S137 UiT
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13. |
Pecul, Magdalena; Pecul, Magdalena; Ruud, Kenneth; Helgaker, Trygve. Density functional theory calculation of electronic circular dichroism using London orbitals. Chemical Physics Letters 2004 ;Volum 388. s. 110-119 UiT UiO
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14. |
Pecul, Magdalena; Pecul, Magdalena; Ruud, Kenneth; Rizzo, Antonio; Helgaker, Trygve. Conformational effects on the optical rotation of alanine and proline. Journal of Physical Chemistry A 2004 ;Volum 108.(19) s. 4269-4276 UiT UiO
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15. |
Pecul, Magdalena; Saue, Trond; Ruud, Kenneth; Rizzo, Antonio. Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study. Journal of Chemical Physics 2004 ;Volum 121. s. 3051-3057 UiT
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2003
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16. |
Auer, Alexander A.; Gauss, Jurgen; Pecul, Magdalena. Full Configuration-Interaction and Coupled-Cluster Calculations for the Spin Spin Coupling Constant of BH. Chemical Physics Letters 2003 ;Volum 368. s. 172-176 UiT
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17. |
Pecul, Magdalena. Calculations of the spectral properties of chiral molecules. Quantum Protein Centre meeting: Excited States of Life Systems; 2003-06-11 - 2003-06-12 UiT
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18. |
Pecul, Magdalena. Electric field effects on the shielding constants of noble gases as calculated at Dirac-Hartree-Fock level. Relativistic Effects in Heavy Element Chemistry; 2003-07-27 - 2003-07-30 UiT
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19. |
Pecul, Magdalena. Modeling of conformational dependence of spectral properties in chiral molecules. A Coastal Voyage in Quantum Chemistry; 2003-09-18 - 2003-09-21 UiT
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20. |
Pecul, Magdalena; Rizzo, Antonio. Raman Optical Activity spectra: basis set and electron correlation effects. Molecular Physics 2003 ;Volum 101. s. 2073-2081 UiT
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21. |
Pecul, Magdalena; Rizzo, Antonio. Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens - A Dirac-Hartree-Fock study. Chemical Physics Letters 2003 ;Volum 370. s. 578-588 UiT
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