Large vibrational nonlinear optical properties ofC60:A combined Hartree-Fock/density-functional approach

Physical Review B ◽

10.1103/physrevb.61.13137 ◽

2000 ◽

Vol 61 (19) ◽

pp. 13137-13143 ◽

Author(s):

Eric A. Perpète ◽

Benoît Champagne ◽

Bernard Kirtman

Keyword(s):

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Functional Approach ◽

Nonlinear Optical Properties ◽

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A Combined Hartree-Fock and Local-Density-Functional Method To Calculate Linear and Nonlinear Optical Properties of Molecules

ACS Symposium Series - Nonlinear Optical Materials ◽

10.1021/bk-1996-0628.ch009 ◽

1996 ◽

pp. 164-173 ◽

Author(s):

Brett I. Dunlap ◽

Shashi P. Karna

Keyword(s):

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Local Density ◽

Density Functional Method ◽

Functional Method ◽

Nonlinear Optical Properties ◽

Hartree Fock ◽

Linear And Nonlinear ◽

Local Density Functional

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ChemInform Abstract: Dispersion of Linear and Nonlinear Optical Properties of Benzene: An ab initio Time-Dependent Coupled-Perturbed Hartree-Fock Study.

10.1002/chin.199207032 ◽

2010 ◽

Vol 23 (7) ◽

pp. no-no

Author(s):

S. P. KARNA ◽

G. B. TALAPATRA ◽

P. N. PRASAD

Keyword(s):

Optical Properties ◽

Ab Initio ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Time Dependent ◽

Hartree Fock ◽

Linear And Nonlinear

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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 ◽

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 ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Functional Theory ◽

Molecular Systems

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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 ◽

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 ◽

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 ◽

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 ◽

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 ◽

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Second-Order Nonlinear Optical Properties of Trisubstituted Keggin and Wells−Dawson Polyoxometalates: Density Functional Theory Investigation of the Inorganic Donor-Conjugated Bridge−Acceptor Structure

Inorganic Chemistry ◽

10.1021/ic900829z ◽

2009 ◽

Vol 48 (17) ◽

pp. 8115-8119 ◽

Author(s):

Chun-Guang Liu ◽

Wei Guan ◽

Ping Song ◽

Zhong-Min Su ◽

Chan Yao ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Second Order ◽

Nonlinear Optical Properties ◽

Functional Theory

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Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid

RSC Advances ◽

10.1039/c4ra04548c ◽

2014 ◽

Vol 4 (72) ◽

pp. 38300-38309 ◽

Author(s):

Chun-Guang Liu ◽

Ming-Li Gao ◽

Zhi-Jian Wu

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Computational Study ◽

Density Functional Theory Calculations ◽

Second Order ◽

Nonlinear Optical Properties ◽

Functional Theory

Redox-switchable second-order nonlinear optical (NLO) responses of a series of ferrocene-tetrathiafulvalene (Fc–TTF) hybrids have been studied based on density functional theory calculations.

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