Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory

Barry Moore; Jochen Autschbach

doi:10.1021/ct400649r

Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct400649r ◽

2013 ◽

Vol 9 (11) ◽

pp. 4991-5003 ◽

Cited By ~ 83

Author(s):

Barry Moore ◽

Jochen Autschbach

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Electron Delocalization ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.2002.8622 ◽

2002 ◽

Vol 216 (1) ◽

pp. 81-89 ◽

Cited By ~ 9

Author(s):

Chang-Guo Zhan ◽

David A. Dixon

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Test Case ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2Nanoparticles: The Role of Sensitizer Protonation

Journal of the American Chemical Society ◽

10.1021/ja076293e ◽

2007 ◽

Vol 129 (46) ◽

pp. 14156-14157 ◽

Cited By ~ 197

Author(s):

Filippo De Angelis ◽

Simona Fantacci ◽

Annabella Selloni ◽

Mohammad K. Nazeeruddin ◽

Michael Grätzel

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dye Sensitized ◽

Dependent Density

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Electronic excitations of oligoacenes: A time dependent density functional theory study

Superlattices and Microstructures ◽

10.1016/j.spmi.2008.12.019 ◽

2009 ◽

Vol 46 (1-2) ◽

pp. 14-18 ◽

Cited By ~ 28

Author(s):

G. Cappellini ◽

G. Malloci ◽

G. Mulas

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Electronic Excitations ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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On the calculation of Δ〈Sˆ2〉 for electronic excitations in time-dependent density-functional theory

Computer Physics Communications ◽

10.1016/j.cpc.2016.12.011 ◽

2017 ◽

Vol 213 ◽

pp. 72-91 ◽

Cited By ~ 6

Author(s):

Hemanadhan Myneni ◽

Mark E. Casida

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization

The Journal of Chemical Physics ◽

10.1063/5.0022677 ◽

2020 ◽

Vol 153 (18) ◽

pp. 184113

Author(s):

Johannes Tölle ◽

Lorenzo Cupellini ◽

Benedetta Mennucci ◽

Johannes Neugebauer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Electronic excitations in anti-aromatic dehydro[12]- and aromatic dehydro[18]annulenes: a time-dependent density functional theory study

Molecular Physics ◽

10.1080/00268970500418042 ◽

2006 ◽

Vol 104 (5-7) ◽

pp. 933-941 ◽

Cited By ~ 8

Author(s):

Smriti Anand ◽

H. Bernhard Schlegel

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Electronic Excitations ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4937379 ◽

2015 ◽

Vol 143 (22) ◽

pp. 224116 ◽

Cited By ~ 17

Author(s):

Shunsuke A. Sato ◽

Yasutaka Taniguchi ◽

Yasushi Shinohara ◽

Kazuhiro Yabana

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Crystalline Solids ◽

Electronic Excitations ◽

Hybrid Functional ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation ◽

Dependent Density

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Electronic Excitations in Copper Oxides: Time-Dependent Density Functional Theory Calculations with a Self-Consistent Hybrid Kernel

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c08270 ◽

2020 ◽

Vol 124 (45) ◽

pp. 24995-25003

Author(s):

Aleksandar Živković ◽

Nora H. de Leeuw ◽

Barry G. Searle ◽

Leonardo Bernasconi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Copper Oxides ◽

Time Dependent ◽

Electronic Excitations ◽

Functional Theory ◽

Self Consistent ◽

Dependent Density ◽

Hybrid Kernel

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Role of Fluorophore–Metal Interaction in Photoinduced Electron Transfer (PET) Sensors: Time-Dependent Density Functional Theory (TDDFT) Study

The Journal of Physical Chemistry A ◽

10.1021/jp406624p ◽

2013 ◽

Vol 117 (50) ◽

pp. 13345-13355 ◽

Cited By ~ 36

Author(s):

Hyunjung Lee ◽

Robert D. Hancock ◽

Hee-Seung Lee

Keyword(s):

Density Functional Theory ◽

Electron Transfer ◽

Photoinduced Electron Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Metal Interaction ◽

Dependent Density

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Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

Chemical Physics Letters ◽

10.1016/0009-2614(96)00440-x ◽

1996 ◽

Vol 256 (4-5) ◽

pp. 454-464 ◽

Cited By ~ 3855

Author(s):

Rüdiger Bauernschmitt ◽

Reinhart Ahlrichs

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Adiabatic Approximation ◽

Time Dependent ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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