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Viser treff 1-21 av 21

2021
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 Untitled
 
2011
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 Untitled
 
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 Untitled
 
2010
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 Untitled
 
2007
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 Untitled
 
2006
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 Untitled
 
2005
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 Untitled
 
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 Untitled
 
9 Pecul, Magdalena.
Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives. Chemical Physics Letters 2005 ;Volum 404.
UiT Untitled
 
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 Untitled
 
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 Untitled
 
2004
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 Untitled
 
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 Untitled
 
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 Untitled
 
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 Untitled
 
2003
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 Untitled
 
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 Untitled
 
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 Untitled
 
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 Untitled
 
20 Pecul, Magdalena; Rizzo, Antonio.
Raman Optical Activity spectra: basis set and electron correlation effects. Molecular Physics 2003 ;Volum 101. s. 2073-2081
UiT Untitled
 
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 Untitled