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

Aromatic Hydrocarbon ◽

Ab Initio ◽

Absorption Spectra ◽

Electronic Absorption ◽

Theoretical Study ◽

Electronic Absorption Spectra ◽

Radical Cations ◽

Hydrocarbon Radical ◽

Using Density Functional Theory Based Methods to Investigate the Photophysics of Polycyclic Aromatic Hydrocarbon Radical Cations: A Benchmark Study on Naphthalene, Pyrene and Perylene Cations

ChemPhotoChem ◽

10.1002/cptc.201900130 ◽

2019 ◽

Vol 3 (9) ◽

pp. 763-769 ◽

Cited By ~ 2

Author(s):

Martial Boggio‐Pasqua ◽

Michael J. Bearpark

Keyword(s):

Density Functional Theory ◽

Aromatic Hydrocarbon ◽

Density Functional ◽

Radical Cations ◽

Hydrocarbon Radical ◽

Functional Theory ◽

Benchmark Study ◽

Gas-Phase Reactivity of Polycyclic Aromatic Hydrocarbon Radical Cations with Compounds that are Models of DNA Bases

Polycyclic Aromatic Compounds ◽

10.1080/10406639408015159 ◽

1995 ◽

Vol 5 (1-4) ◽

pp. 87-94 ◽

Cited By ~ 1

Author(s):

Andy B. Whitehill ◽

Mathai George ◽

Gordon A. Gallup ◽

Michael L. Gross

Keyword(s):

Aromatic Hydrocarbon ◽

Gas Phase ◽

Radical Cations ◽

Dna Bases ◽

Hydrocarbon Radical ◽

First Principles Quantum Dynamical Investigation Provides Evidence for the Role of Polycyclic Aromatic Hydrocarbon Radical Cations in Interstellar Physics

Physical Review Letters ◽

10.1103/physrevlett.104.111102 ◽

2010 ◽

Vol 104 (11) ◽

Cited By ~ 33

Author(s):

V. Sivaranjana Reddy ◽

S. Ghanta ◽

S. Mahapatra

Keyword(s):

Aromatic Hydrocarbon ◽

First Principles ◽

Radical Cations ◽

Hydrocarbon Radical ◽

Quantum Dynamical ◽

Unusual Stability of Polycyclic Aromatic Hydrocarbon Radical Cations in Amorphous Water Ices up to 120 K: Astronomical Implications

The Astrophysical Journal ◽

10.1086/498816 ◽

2006 ◽

Vol 638 (1) ◽

pp. 286-292 ◽

Cited By ~ 48

Author(s):

Murthy S. Gudipati ◽

Louis J. Allamandola

Keyword(s):

Aromatic Hydrocarbon ◽

Radical Cations ◽

Hydrocarbon Radical ◽

Reactions of polycyclic aromatic hydrocarbon radical cations with model biological nucleophiles

Journal of the American Society for Mass Spectrometry ◽

10.1016/1044-0305(96)00012-8 ◽

1996 ◽

Vol 7 (7) ◽

pp. 628-638 ◽

Cited By ~ 2

Author(s):

Andy B. Whitehill ◽

M. George ◽

Michael L. Gross

Keyword(s):

Aromatic Hydrocarbon ◽

Radical Cations ◽

Hydrocarbon Radical ◽

Theoretical study of the electronic spectra of a polycyclic aromatic hydrocarbon, naphthalene, and its derivatives

Chemical Physics ◽

10.1016/0301-0104(93)80157-5 ◽

1993 ◽

Vol 173 (3) ◽

pp. 421-437 ◽

Cited By ~ 34

Author(s):

Ping Du ◽

Farid Salama ◽

Gilda H. Loew

Keyword(s):

Aromatic Hydrocarbon ◽

Electronic Spectra ◽

Theoretical Study ◽

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

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

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

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