Time-Dependent Density Functional Study of the Electronic Excited States of Polycyclic Aromatic Hydrocarbon Radical Ions

The Journal of Physical Chemistry A ◽

10.1021/jp0301913 ◽

2003 ◽

Vol 107 (24) ◽

pp. 4940-4951 ◽

Author(s):

So Hirata ◽

Martin Head-Gordon ◽

Jan Szczepanski ◽

Martin Vala

Keyword(s):

Polycyclic Aromatic Hydrocarbon ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Hydrocarbon Radical ◽

Radical Ions ◽

Electronic Excited States ◽

Polycyclic Aromatic ◽

Dependent Density

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Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene

The Journal of Chemical Physics ◽

10.1063/1.480235 ◽

1999 ◽

Vol 111 (19) ◽

pp. 8904-8912 ◽

Author(s):

So Hirata ◽

Timothy J. Lee ◽

Martin Head-Gordon

Keyword(s):

Polycyclic Aromatic Hydrocarbon ◽

Density Functional ◽

Electronic Excitation ◽

Radical Cations ◽

Time Dependent ◽

Functional Study ◽

Hydrocarbon Radical ◽

Excitation Energies ◽

Polycyclic Aromatic ◽

Dependent Density

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Electronic excited states of mixed sandwich complexes, (η7-C7H7)(η5-C5H5)M (M = V, Cr): Investigation with time-dependent density functional theory

Inorganica Chimica Acta ◽

10.1016/j.ica.2018.12.015 ◽

2019 ◽

Vol 487 ◽

pp. 281-286 ◽

Author(s):

Sergey Ketkov ◽

Elena Rychagova

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Sandwich Complexes ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-Dependent Density Functional Theory Study of Fe2(CO)9Low-Lying Electronic Excited States

The Journal of Physical Chemistry A ◽

10.1021/jp0646022 ◽

2006 ◽

Vol 110 (47) ◽

pp. 12900-12907 ◽

Author(s):

Luca Bertini ◽

Claudio Greco ◽

Luca De Gioia ◽

Piercarlo Fantucci

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute–solvent phenol–(H2O)n (n=3–5) clusters

Journal of Luminescence ◽

10.1016/j.jlumin.2011.06.006 ◽

2011 ◽

Vol 131 (11) ◽

pp. 2279-2285 ◽

Author(s):

Se Wang ◽

Ce Hao ◽

Zhanxian Gao ◽

Jingwen Chen ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density ◽

Hydrogen Bonded

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Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states

Physical Chemistry Chemical Physics ◽

10.1039/b927049c ◽

2010 ◽

Vol 12 (32) ◽

pp. 9445 ◽

Author(s):

Ning-Ning Wei ◽

Ce Hao ◽

Zhilong Xiu ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Intermolecular Hydrogen Bonding ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dihydrogen Bonding ◽

Dependent Density

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Time-dependent density functional theory for polycyclic aromatic hydrocarbon anions: What is the best approach

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.031 ◽

2005 ◽

Vol 409 (4-6) ◽

pp. 235-239 ◽

Author(s):

Charles W. Bauschlicher

Keyword(s):

Density Functional Theory ◽

Polycyclic Aromatic Hydrocarbon ◽

Aromatic Hydrocarbon ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Polycyclic Aromatic ◽

Dependent Density

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Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

The Journal of Chemical Physics ◽

10.1063/1.3605504 ◽

2011 ◽

Vol 135 (1) ◽

pp. 014113 ◽

Author(s):

Jie Liu ◽

WanZhen Liang

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-dependent density functional theory study on the hydrogen bonding in electronic excited states of 6-amino-3-((thiophen-2-yl) methylene)-phthalide in methanol solution

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.06.013 ◽

2011 ◽

Vol 972 (1-3) ◽

pp. 57-62 ◽

Author(s):

Hong Dong ◽

Ce Hao ◽

Jingwen Chen ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Excited States ◽

Density Functional ◽

Methanol Solution ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time‐dependent Density Functional Theory Calculations of Large Compact Polycyclic Aromatic Hydrocarbon Cations: Implications for the Diffuse Interstellar Bands

The Astrophysical Journal ◽

10.1086/368103 ◽

2003 ◽

Vol 587 (1) ◽

pp. 256-261 ◽

Author(s):

Jennifer L. Weisman ◽

Timothy J. Lee ◽

Farid Salama ◽

Martin Head‐Gordon

Keyword(s):

Density Functional Theory ◽

Polycyclic Aromatic Hydrocarbon ◽

Aromatic Hydrocarbon ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Diffuse Interstellar Bands ◽

Polycyclic Aromatic ◽

Dependent Density

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Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems

The Journal of Chemical Physics ◽

10.1063/1.480443 ◽

1999 ◽

Vol 111 (24) ◽

pp. 10774-10786 ◽

Author(s):

So Hirata ◽

Martin Head-Gordon ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Excited States ◽

Hartree Fock ◽

Extended Systems ◽

Dependent Density

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