Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Robert Rüger; Erik van Lenthe; You Lu; Johannes Frenzel; Thomas Heine; Lucas Visscher

doi:10.1021/ct500838h

Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Journal of Chemical Theory and Computation ◽

10.1021/ct500838h ◽

2014 ◽

Vol 11 (1) ◽

pp. 157-167 ◽

Cited By ~ 21

Author(s):

Robert Rüger ◽

Erik van Lenthe ◽

You Lu ◽

Johannes Frenzel ◽

Thomas Heine ◽

...

Keyword(s):

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Tight Binding ◽

Time Dependent ◽

Efficient Calculation ◽

Dependent Density

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Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00564 ◽

2017 ◽

Vol 13 (7) ◽

pp. 3424-3425 ◽

Cited By ~ 1

Author(s):

Robert Rüger ◽

Erik van Lenthe ◽

You Lu ◽

Johannes Frenzel ◽

Thomas Heine ◽

...

Keyword(s):

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Tight Binding ◽

Time Dependent ◽

Efficient Calculation ◽

Dependent Density

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Time-Dependent Density Functional Calculations on the Electronic Absorption Spectra of an Asymmetric Meso-Substituted Porphyrin and Its Zinc Complex

The Journal of Physical Chemistry A ◽

10.1021/jp048291b ◽

2004 ◽

Vol 108 (43) ◽

pp. 9435-9441 ◽

Cited By ~ 11

Author(s):

Oana Cramariuc ◽

Terttu I. Hukka ◽

Tapio T. Rantala

Keyword(s):

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional Calculations ◽

Density Functional ◽

Zinc Complex ◽

Electronic Absorption Spectra ◽

Time Dependent ◽

Dependent Density

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Experimental and theoretical electronic absorption spectra of 2,4‐diphenyl‐1,5‐benzothiazepine and its derivatives: Solvatochromic effect and time dependent density functional theory approach

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201900063 ◽

2019 ◽

Vol 66 (12) ◽

pp. 1666-1681

Author(s):

Hussein Moustafa ◽

Mohamed E. Elshakre ◽

Huwaida M. E. Hassaneen ◽

Salwa Elramly

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Time Dependent ◽

Theory Approach ◽

Functional Theory ◽

Solvatochromic Effect ◽

Dependent Density

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Time-dependent density functional theory studies of the electronic absorption spectra of N,N′-disubstituted 2,3-dialkynyl-1,4-diazabuta-1,3-dienes

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b109863m ◽

2002 ◽

pp. 494-501

Author(s):

Linnea E. Forslund ◽

Rüdiger Faust ◽

Nikolas Kaltsoyannis

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Electronic absorption spectra of closed and open-shell tetrathiafulvalenes: the first time-dependent density-functional study

Tetrahedron ◽

10.1016/s0040-4020(01)00766-9 ◽

2001 ◽

Vol 57 (37) ◽

pp. 7883-7892 ◽

Cited By ~ 50

Author(s):

Raquel Andreu ◽

Javier Garı́n ◽

Jesús Orduna

Keyword(s):

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Open Shell ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

First Time ◽

Dependent Density

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Time-dependent density functional theory studies of the electronic absorption spectra of metallophthalocyanines of group IVA

International Journal of Quantum Chemistry ◽

10.1002/qua.21215 ◽

2006 ◽

Vol 107 (4) ◽

pp. 952-961 ◽

Cited By ~ 23

Author(s):

Yuexing Zhang ◽

Xue Cai ◽

Xianxi Zhang ◽

Hui Xu ◽

Zhongqiang Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Time Dependent ◽

Functional Theory ◽

Group Iva ◽

Dependent Density

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ChemInform Abstract: Electronic Absorption Spectra of Closed and Open-Shell Tetrathiafulvalenes: The First Time-Dependent Density-Functional Study.

ChemInform ◽

10.1002/chin.200151022 ◽

2010 ◽

Vol 32 (51) ◽

pp. no-no

Author(s):

Raquel Andreu ◽

Javier Garin ◽

Jesus Orduna

Keyword(s):

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Open Shell ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

First Time ◽

Dependent Density

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The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange

The Journal of Physical Chemistry A ◽

10.1021/jp047289h ◽

2004 ◽

Vol 108 (46) ◽

pp. 10225-10237 ◽

Cited By ~ 225

Author(s):

Marc Dierksen ◽

Stefan Grimme

Keyword(s):

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Time Dependent ◽

Functional Study ◽

Vibronic Structure ◽

Large Molecules ◽

Hartree Fock ◽

Dependent Density

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Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems

Physical Review B ◽

10.1103/physrevb.76.045114 ◽

2007 ◽

Vol 76 (4) ◽

Cited By ~ 22

Author(s):

Fan Wang ◽

Chi Yung Yam ◽

GuanHua Chen ◽

XiuJun Wang ◽

Kangnian Fan ◽

...

Keyword(s):

Absorption Spectra ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Linear Scaling ◽

Tight Binding Method ◽

Large Systems ◽

Dependent Density

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Nature of the near-IR band in the electronic absorption spectra of neutral bis(tetrapyrrole) rare earth(III) complexes: Time-dependent density functional theory calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.22243 ◽

2009 ◽

Vol 110 (8) ◽

pp. 1559-1564

Author(s):

Yuexing Zhang ◽

Dongdong Qi ◽

Xue Cai ◽

Jianzhuang Jiang

Keyword(s):

Density Functional Theory ◽

Rare Earth ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Near Ir ◽

Dependent Density

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