Ab Initio Comparative Study of the Structure and Properties of H2-Porphin and H2-Phthalocyanine. The Electronic Absorption Spectra

H. Cortina; M. L. Senent; Y. G. Smeyers

doi:10.1021/jp0347320

Ab Initio Comparative Study of the Structure and Properties of H2-Porphin and H2-Phthalocyanine. The Electronic Absorption Spectra

The Journal of Physical Chemistry A ◽

10.1021/jp0347320 ◽

2003 ◽

Vol 107 (42) ◽

pp. 8968-8974 ◽

Cited By ~ 26

Author(s):

H. Cortina ◽

M. L. Senent ◽

Y. G. Smeyers

Keyword(s):

Comparative Study ◽

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Electronic Absorption Spectra ◽

Structure And Properties

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The electronic absorption spectra of ClOCl and ClClO. An ab initio EOM-CCSD(T) investigation

Chemical Physics Letters ◽

10.1016/0009-2614(95)01151-1 ◽

1995 ◽

Vol 246 (6) ◽

pp. 541-545 ◽

Cited By ~ 21

Author(s):

Janet E. Del Bene ◽

John D. Watts ◽

Rodney J. Bartlett

Keyword(s):

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Electronic Absorption Spectra

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Research of electronic absorption spectra of benzazols derivatives by ab initio calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.21819 ◽

2008 ◽

Vol 108 (14) ◽

pp. 2700-2710 ◽

Cited By ~ 12

Author(s):

I. S. Irgibaeva ◽

D. A. Birimzhanova ◽

N. N. Barashkov

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Electronic Absorption Spectra

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Onset of the Electronic Absorption Spectra of Isolated and π-Stacked Oligomers of 5,6-Dihydroxyindole: An Ab Initio Study of the Building Blocks of Eumelanin

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.6b01793 ◽

2016 ◽

Vol 120 (14) ◽

pp. 3493-3502 ◽

Cited By ~ 23

Author(s):

Deniz Tuna ◽

Anikó Udvarhelyi ◽

Andrzej L. Sobolewski ◽

Wolfgang Domcke ◽

Tatiana Domratcheva

Keyword(s):

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Electronic Absorption Spectra ◽

Building Blocks ◽

Ab Initio Study

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Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

Journal of Chemical Theory and Computation ◽

10.1021/ct3006826 ◽

2012 ◽

Vol 8 (12) ◽

pp. 5092-5106 ◽

Cited By ~ 115

Author(s):

Christine M. Isborn ◽

Andreas W. Götz ◽

Matthew A. Clark ◽

Ross C. Walker ◽

Todd J. Martínez

Keyword(s):

Molecular Dynamics ◽

Absorption Spectrum ◽

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Environmental Effects ◽

Electronic Absorption Spectra ◽

Photoactive Yellow Protein

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Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene and phenanthrene

Chemical Physics Letters ◽

10.1016/0009-2614(95)01012-x ◽

1995 ◽

Vol 245 (4-5) ◽

pp. 455-462 ◽

Cited By ~ 26

Author(s):

C. Niederalt ◽

S. Grimme ◽

S.D. Peyerimhoff

Keyword(s):

Polycyclic Aromatic Hydrocarbon ◽

Aromatic Hydrocarbon ◽

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Theoretical Study ◽

Electronic Absorption Spectra ◽

Radical Cations ◽

Hydrocarbon Radical ◽

Polycyclic Aromatic

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Structure and electronic absorption spectra of nematogenic alkoxycinnamic acids – a comparative study based on semiempirical and DFT methods

Journal of Molecular Modeling ◽

10.1007/s00894-011-1171-8 ◽

2011 ◽

Vol 18 (4) ◽

pp. 1513-1521 ◽

Cited By ~ 7

Author(s):

Pogula Lakshmi Praveen ◽

Durga Prasad Ojha

Keyword(s):

Comparative Study ◽

Absorption Spectra ◽

Electronic Absorption ◽

Electronic Absorption Spectra ◽

Dft Methods

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Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals

Physical Chemistry Chemical Physics ◽

10.1039/b511343a ◽

2005 ◽

Vol 7 (23) ◽

pp. 3924 ◽

Cited By ~ 21

Author(s):

Wolfgang Eisfeld

Keyword(s):

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Ab Initio Calculation ◽

Electronic Absorption Spectra ◽

Ionization Potentials

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On the ab initio evaluation of the solvent shift of electronic absorption spectra

Chemical Physics Letters ◽

10.1016/0009-2614(81)80110-8 ◽

1981 ◽

Vol 80 (2) ◽

pp. 286-290 ◽

Cited By ~ 32

Author(s):

R. Cimiraglia ◽

S. Miertuš ◽

J. Tomasi

Keyword(s):

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Electronic Absorption Spectra ◽

Solvent Shift

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Electronic absorption spectra of B3 and B3− in neon matrices and ab initio analysis of the vibronic structure

The Journal of Chemical Physics ◽

10.1063/1.1613251 ◽

2003 ◽

Vol 119 (18) ◽

pp. 9703-9709 ◽

Cited By ~ 21

Author(s):

Muriel Wyss ◽

Evgueni Riaplov ◽

Anton Batalov ◽

John P. Maier ◽

Thomas Weber ◽

...

Keyword(s):

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Electronic Absorption Spectra ◽

Vibronic Structure

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An ab initio treatment of the electronic absorption spectra of excess‐electron alkali halide clusters Nan+1Cln up to Na18Cl17

The Journal of Chemical Physics ◽

10.1063/1.470311 ◽

1995 ◽

Vol 103 (17) ◽

pp. 7401-7407 ◽

Cited By ~ 34

Author(s):

Christian Ochsenfeld ◽

Jürgen Gauss ◽

Reinhart Ahlrichs

Keyword(s):

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Alkali Halide ◽

Electronic Absorption Spectra ◽

Excess Electron

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