The effect of silyl and phenyl functional group end caps on the nonlinear optical properties of polyynes: A long-range corrected density functional theory study

Jong-Won Song; Mark A. Watson; Hideo Sekino; Kimihiko Hirao

doi:10.1002/qua.22026

The effect of silyl and phenyl functional group end caps on the nonlinear optical properties of polyynes: A long-range corrected density functional theory study

International Journal of Quantum Chemistry ◽

10.1002/qua.22026 ◽

2009 ◽

Vol 109 (9) ◽

pp. 2012-2022 ◽

Cited By ~ 16

Author(s):

Jong-Won Song ◽

Mark A. Watson ◽

Hideo Sekino ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Long Range ◽

Density Functional ◽

Nonlinear Optical ◽

Functional Group ◽

Nonlinear Optical Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

End Caps

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A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH 3 ) n ](M = Be, Mg and Ca; n = 1–3)

Journal of Computational Chemistry ◽

10.1002/jcc.25371 ◽

2018 ◽

Vol 40 (9) ◽

pp. 971-979 ◽

Cited By ~ 6

Author(s):

Yan Ying Liang ◽

Bo Li ◽

Xuan Xu ◽

Feng Long Gu ◽

Chaoyuan Zhu

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Excess Electron ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electron Compounds

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Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory

Computational Methods for Large Systems ◽

10.1002/9780470930779.ch14 ◽

2011 ◽

pp. 475-491

Author(s):

Hideo Sekino ◽

Akihide Miyazaki ◽

Jong-Won Song ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Long Range ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Functional Theory ◽

Molecular Systems

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Inverse Sodium Hydride: Density Functional Theory Study of the Large Nonlinear Optical Properties

The Journal of Physical Chemistry A ◽

10.1021/jp044541c ◽

2005 ◽

Vol 109 (12) ◽

pp. 2920-2924 ◽

Cited By ~ 61

Author(s):

Wei Chen ◽

Zhi-Ru Li ◽

Di Wu ◽

Ying Li ◽

Rui-Yan Li ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Sodium Hydride ◽

Nonlinear Optical Properties ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study on Electronic Structure and Second-order Nonlinear Optical Properties of Some Push-Pull Molecules

Chinese Journal of Chemistry ◽

10.1002/cjoc.20030210405 ◽

2010 ◽

Vol 21 (4) ◽

pp. 377-381

Author(s):

Sa Rong-Jian ◽

Wu Ke-Chen ◽

Lin Chen-Sheng ◽

Liu Ping ◽

Mang Chao-Yong

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Density Functional ◽

Nonlinear Optical ◽

Second Order ◽

Nonlinear Optical Properties ◽

Density Functional Theory Study ◽

Functional Theory

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Photochromic and nonlinear optical properties of fulgides: A density functional theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.08.021 ◽

2013 ◽

Vol 1022 ◽

pp. 82-85 ◽

Cited By ~ 24

Author(s):

Alejandro J. Garza ◽

Osman I. Osman ◽

Nuha A. Wazzan ◽

Sher B. Khan ◽

Gustavo E. Scuseria ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Density Functional Theory Study ◽

Functional Theory

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Optimized geometry, spectroscopic characterization and nonlinear optical properties of carbazole picrate: a density functional theory study

Indian Journal of Physics ◽

10.1007/s12648-018-1258-5 ◽

2018 ◽

Vol 92 (12) ◽

pp. 1613-1621 ◽

Cited By ~ 1

Author(s):

Ç Arıoğlu ◽

Ö Tamer ◽

D Avcı ◽

Y Atalay

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Spectroscopic Characterization ◽

Nonlinear Optical Properties ◽

Density Functional Theory Study ◽

Functional Theory

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Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01060 ◽

2016 ◽

Vol 12 (3) ◽

pp. 1294-1304 ◽

Cited By ~ 12

Author(s):

Zhongwei Hu ◽

Jochen Autschbach ◽

Lasse Jensen

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Time Dependent ◽

Response Theory ◽

Third Order ◽

Functional Theory ◽

Dependent Density

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Theoretical studies on nonlinear optical properties of formaldehyde oligomers byab initio and density functional theory methods

Journal of Computational Chemistry ◽

10.1002/jcc.20294 ◽

2005 ◽

Vol 26 (15) ◽

pp. 1543-1564 ◽

Cited By ~ 20

Author(s):

Hui-Yin Wu ◽

Ajay Chaudhari ◽

Shyi-Long Lee

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Theoretical Studies ◽

Functional Theory

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Density Functional Theory Investigation on the Second-Order Nonlinear Optical Properties of Chlorobenzyl-o-Carborane Derivatives

Chinese Journal of Chemistry ◽

10.1002/cjoc.201200514 ◽

2012 ◽

Vol 30 (10) ◽

pp. 2349-2355 ◽

Cited By ~ 6

Author(s):

Yan Liu ◽

Guochun Yang ◽

Shiling Sun ◽

Zhongmin Su

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Second Order ◽

Nonlinear Optical Properties ◽

Functional Theory

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Study of the nonlinear optical properties of 4-nitroaniline type compounds by density functional theory calculations: Towards new NLO materials

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.04.016 ◽

2018 ◽

Vol 1133 ◽

pp. 25-32 ◽

Cited By ~ 3

Author(s):

Said Figueredo López ◽

Manuel Páez Meza ◽

Francisco Torres Hoyos

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Nonlinear Optical Properties ◽

Functional Theory ◽

Nlo Materials

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