Chemistry Reference
In-Depth Information
34. F. De Angelis, S. Fantacci, and A. Selloni,
Chem. Phys. Lett.
,
389
, 204 (2004).
Time-Dependent Density Functional Theory Study of the Absorption Spectrum of [Ru
(4,4
0
-COOH-2,2
0
-bpy)(2)(NCS)(2)] in Water Solution: Influence of the pH.
35. F. E. Jorge, J. Autschbach, and T. Ziegler,
Inorg. Chem.
,
42
, 8902 (2003). On the Origin of
the Optical Activity in the d-d Transition Region of Tris-Bidentate Co(III) and Rh(III)
Complexes.
36. R. K. Pandey and S. Mukamel,
J. Chem. Phys.
,
124
, 094106 (2006). Simulation of
X-ray Absorption Near-Edge Spectra and X-ray Fluorescence Spectra of Optically Excited
Molecules.
37. G. Fronzoni, A. Stener, A. Reduce, and P. Decleva,
J. Phys. Chem. A
,
108
, 8467 (2004).
Time-Dependent Density Functional Theory Calculations of Ligand K Edge and Metal L
Edge X-ray Absorption of a Series of Oxomolybdenum Complexes.
38. S. Y. Yang, Y. H. Kan, G. C. Yang, Z. M. Su, and L. Zhao,
Chem. Phys. Lett.
,
429
, 180 (2006).
TD-DFT Investigation on the Low-Lying Excited States of Spiro-Bithiophene.
39. N.Manoj,G.Ajayakumar, K.R.Gopidas, andC.H. Suresh,
J. Phys.Chem.A
,
110
, 11338 (2006).
Structure Absorption Spectra Correlation in a Series of 2,6-Dimethyl-4-arylpyrylium Salts.
40. E. Fabiano, F. Della Sala, G. Barbarella, S. Lattante, M. Anni, G. Sotgiu, C. H
¨
ttig,
R. Cingolani, and G. Gigli,
J. Phys. Chem. B
,
110
, 18651 (2006). Optical Properties of
N
-Succinimidyl Bithiophene and the Effects of the Binding to Biomolecules: Comparison
between Coupled-Cluster and Time-Dependent Density Functional Theory Calculations and
Experiments.
41. C. Lapouge and J. P. Cornard,
J. Phys. Chem. A
,
109
, 6752 (2005). Time Dependent Density
Functional Theory Study of Electronic Absorption Properties of Lead(II) Complexes with a
Series of Hydroxyflavones.
42. S. Fratiloiu, F. C. Grozema, and L. D. A. Siebbeles,
J. Phys. Chem. B
,
109
, 5644 (2005).
Optical Properties and Delocalization of Excess Negative Charges on Oligo(phenylene-
vinylene)s: A Quantum Chemical Study.
43. M. Belletete, G. Durocher, S. Hamel, M. Cote, S. Wakim, andM. Leclerc,
J. Chem. Phys.
,
122
,
104303 (2005). A First Principles Calculations and Experimental Study of the Ground- and
Excited-State Properties of Ladder Oligo(p-aniline)s.
44. M. Weimer, W. Hieringer, F. Della Sala, and A. G¨ rling,
Chem. Phys.
,
309
, 77 (2005).
Electronic and Optical Properties of Functionalized Carbon Chains with the Localized
Hartree-Fock and Conventional Kohn-Sham Methods.
45. L. M. Ramaniah and M. Boero,
Phys. Rev. A
,
74
, 042505 (2006). Structural, Electronic, and
Optical Properties of the Diindenoperylene Molecule from First-Principles Density-Func-
tional Theory.
46. D. L. Kokkin and T. W. Schmidt,
J. Phys. Chem. A
,
110
, 6173 (2006). On the Electronic
Properties of Dehydrogenated Polycyclic Aromatic Hydrocarbons.
47. M. K. Shukla and J. Leszczynski,
J. Phys. Chem. A
,
108
, 10367 (2004). Electronic Transitions
of Thiouracils in the Gas Phase and in Solutions: Time-Dependent Density Functional
Theory (TD-DFT) Study.
48. M.Odelius,B.Kirchner, andJ.Hutter,
J. Phys.Chem. A
,
108
, 2044 (2004). s-Tetrazine inAqueous
Solution: A Density Functional Study of Hydrogen Bonding and Electronic Excitations.
49. J. E. Rogers, K. A. Nguyen, D. C. Hufnagle, D. G. McLean, W. J. Su, K. M. Gossett, A. R.
Burke, S. A. Vinogradov, R. Pachter, and P. A. Fleitz,
J. Phys. Chem. A
,
107
, 11331 (2003).
Observation and Interpretation of Annulated Porphyrins: Studies on the Photophysical
Properties of meso-Tetraphenylmetalloporphyrins.
50. T. L. J. Toivonen, T. I. Hukka, O. Cramariuc, T. T. Rantala, and H. Lemmetyinen,
J. Phys.
Chem. A
,
110
, 12213 (2006). DFT and TDDFT Study Related to Electron Transfer in
Nonbonded PorphineC
60
complexes.
51. A. G. Marinopoulos, L. Wirtz, A. Marini, V. Olevano, A. Rubio, and L. Reining,
Appl. Phys.
A
,
78
, 1157 (2004). Optical Absorption and Electron Energy Loss Spectra of Carbon and
Boron Nitride Nanotubes: A First-Principles Approach.
