131 related articles for article (PubMed ID: 15268124)
1. Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation.
Seth M; Ziegler T; Banerjee A; Autschbach J; Van Gisbergen SJ; Baerends EJ
J Chem Phys; 2004 Jun; 120(23):10942-54. PubMed ID: 15268124
[TBL] [Abstract][Full Text] [Related]
2. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms.
Seth M; Krykunov M; Ziegler T; Autschbach J
J Chem Phys; 2008 Jun; 128(23):234102. PubMed ID: 18570486
[TBL] [Abstract][Full Text] [Related]
3. Magnetic circular dichroism of porphyrins containing M = Ca, Ni, and Zn. A computational study based on time-dependent density functional theory.
Peralta GA; Seth M; Ziegler T
Inorg Chem; 2007 Oct; 46(22):9111-25. PubMed ID: 17914806
[TBL] [Abstract][Full Text] [Related]
4. Magnetic circular dichroism of phthalocyanine (m=mg, zn) and tetraazaporphyrin (m=mg, zn, ni) metal complexes. A computational study based on time-dependent density functional theory.
Peralta GA; Seth M; Zhekova H; Ziegler T
Inorg Chem; 2008 May; 47(10):4185-98. PubMed ID: 18433093
[TBL] [Abstract][Full Text] [Related]
5. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling.
Seth M; Ziegler T; Autschbach J
J Chem Phys; 2008 Sep; 129(10):104105. PubMed ID: 19044906
[TBL] [Abstract][Full Text] [Related]
6. Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory.
Krykunov M; Seth M; Ziegler T; Autschbach J
J Chem Phys; 2007 Dec; 127(24):244102. PubMed ID: 18163665
[TBL] [Abstract][Full Text] [Related]
7. Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms.
Seth M; Ziegler T
J Chem Phys; 2006 Apr; 124(14):144105. PubMed ID: 16626178
[TBL] [Abstract][Full Text] [Related]
8. Density functional theory study of the magnetic circular dichroism spectra of molybdenyl complexes.
Hernandez-Marin E; Seth M; Ziegler T
Inorg Chem; 2010 Jul; 49(13):6066-76. PubMed ID: 20518492
[TBL] [Abstract][Full Text] [Related]
9. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms.
Seth M; Krykunov M; Ziegler T; Autschbach J; Banerjee A
J Chem Phys; 2008 Apr; 128(14):144105. PubMed ID: 18412421
[TBL] [Abstract][Full Text] [Related]
10. Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory.
Goerigk L; Grimme S
J Phys Chem A; 2009 Jan; 113(4):767-76. PubMed ID: 19102628
[TBL] [Abstract][Full Text] [Related]
11. Magnetic circular dichroism in real-time time-dependent density functional theory.
Lee KM; Yabana K; Bertsch GF
J Chem Phys; 2011 Apr; 134(14):144106. PubMed ID: 21495741
[TBL] [Abstract][Full Text] [Related]
12. Electronic structures of azulene-fused porphyrins as seen by magnetic circular dichroism and TD-DFT calculations.
Nakai K; Kurotobi K; Osuka A; Uchiyama M; Kobayashi N
J Inorg Biochem; 2008 Mar; 102(3):466-71. PubMed ID: 18180040
[TBL] [Abstract][Full Text] [Related]
13. Electronic and vibrational circular dichroism of aromatic amino acids by density functional theory.
Tanaka T; Kodama TS; Morita HE; Ohno T
Chirality; 2006 Aug; 18(8):652-61. PubMed ID: 16736539
[TBL] [Abstract][Full Text] [Related]
14. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
[TBL] [Abstract][Full Text] [Related]
15. Electronic structure and circular dichroism of tris(bipyridyl) metal complexes within density functional theory.
Fan J; Autschbach J; Ziegler T
Inorg Chem; 2010 Feb; 49(4):1355-62. PubMed ID: 20092283
[TBL] [Abstract][Full Text] [Related]
16. Detailed assignment of the magnetic circular dichroism and UV-vis spectra of five-coordinate high-spin ferric [Fe(TPP)(Cl)].
Paulat F; Lehnert N
Inorg Chem; 2008 Jun; 47(11):4963-76. PubMed ID: 18438984
[TBL] [Abstract][Full Text] [Related]
17. Magnetic circular dichroism spectrum of plastocyanin by calculation.
Seth M; Ziegler T
Inorg Chem; 2009 Mar; 48(5):1793-5. PubMed ID: 19235938
[TBL] [Abstract][Full Text] [Related]
18. Ab initio calculation of the C/D ratio of magnetic circular dichroism.
Seth M; Ziegler T; Autschbach J
J Chem Phys; 2005 Mar; 122(9):094112. PubMed ID: 15836117
[TBL] [Abstract][Full Text] [Related]
19. Density functional calculation of the electronic circular dichroism spectra of the transition metal complexes [M(phen)3]2+ (M = Fe, Ru, Os).
Le Guennic B; Hieringer W; Görling A; Autschbach J
J Phys Chem A; 2005 Jun; 109(21):4836-46. PubMed ID: 16833828
[TBL] [Abstract][Full Text] [Related]
20. Determination of absolute configuration of chiral hemicage metal complexes using time-dependent density functional theory.
Coughlin FJ; Oyler KD; Pascal RA; Bernhard S
Inorg Chem; 2008 Feb; 47(3):974-9. PubMed ID: 18179205
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
