Density functional theory calculations insight to the effect of anion on the nonlinear optical properties of LiInX2 (X = S, Se)

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.

Download Full-text

pH-Switchability and Second-Order Nonlinear Optical Properties of Monocyclopentadienylruthenium(II)/iron(II) Tetrazoles/Tetrazolates: Synthesis, Characterization, and Time-Dependent Density Functional Theory Calculations

Inorganic Chemistry ◽

10.1021/acs.inorgchem.7b00138 ◽

2017 ◽

Vol 56 (12) ◽

pp. 6849-6863 ◽

Cited By ~ 5

Author(s):

Pedro R. Florindo ◽

Paulo J. Costa ◽

M. F. M. Piedade ◽

M. Paula Robalo

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Second Order ◽

Nonlinear Optical Properties ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

Download Full-text

Preparation and spectroscopic properties, density functional theory calculations and nonlinear optical properties of poly (acrylic acid-co-acrylamide)-graft-polyaniline

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.06.112 ◽

2018 ◽

Vol 1173 ◽

pp. 268-279 ◽

Cited By ~ 5

Author(s):

H.R. Abd El-Mageed ◽

H.M. Abd El-Salam ◽

M.K. Abdel-Latif ◽

F.M. Mustafa

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Acrylic Acid ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Spectroscopic Properties ◽

Nonlinear Optical Properties ◽

Functional Theory ◽

Poly Acrylic Acid

Download Full-text

Density functional theory calculations on η5-monocyclopentadienylnitrilecobalt complexes concerning their second-order nonlinear optical properties

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.12.048 ◽

2005 ◽

Vol 729 (1-2) ◽

pp. 109-113 ◽

Cited By ~ 33

Author(s):

P.J. Mendes ◽

J.P. Prates Ramalho ◽

A.J.E. Candeias ◽

M.P. Robalo ◽

M.H. Garcia

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Second Order ◽

Nonlinear Optical Properties ◽

Functional Theory

Download Full-text

Synthesis, spectroscopic properties, density functional theory calculations and nonlinear optical properties of novel complexes of 5-hydroxy-4,7-dimethyl-6-(phenylazo)coumarin with Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) metal ions

Applied Organometallic Chemistry ◽

10.1002/aoc.4269 ◽

2018 ◽

Vol 32 (4) ◽

pp. e4269 ◽

Cited By ~ 1

Author(s):

Samir A. Abdel-Latif ◽

H. Moustafa

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Metal Ions ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Spectroscopic Properties ◽

Nonlinear Optical Properties ◽

Functional Theory

Download Full-text

Electrochemical, Linear Optical, and Nonlinear Optical Properties and Interpretation by Density Functional Theory Calculations of (4-N,N-Dimethylaminostyryl)-Pyridinium Pendant Group Associated with Polypyridinic Ligands and Respective Multifunctional Metal Complexes (RuIIor ZnII)

Inorganic Chemistry ◽

10.1021/ic900060d ◽

2009 ◽

Vol 48 (17) ◽

pp. 8120-8133 ◽

Cited By ~ 29

Author(s):

Frédéric Dumur ◽

Cédric R. Mayer ◽

Khuyen Hoang-Thi ◽

Isabelle Ledoux-Rak ◽

Fabien Miomandre ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Metal Complexes ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Nonlinear Optical Properties ◽

Pendant Group ◽

Functional Theory ◽

Linear Optical

Download Full-text

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

Download Full-text

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

Download Full-text

Novel Mn(II) and Zn(II) complexes of 6‐bromopicolinic acid as a potential optical material: Synthesis, spectral characterizations, linear, and nonlinear optical properties and density functional theory calculations

Applied Organometallic Chemistry ◽

10.1002/aoc.6125 ◽

2020 ◽

Author(s):

Davut Avcı ◽

Yalda Saeedi ◽

Adil Başoğlu ◽

Necmi Dege ◽

Sümeyye Altürk ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Optical Material ◽

Material Synthesis ◽

Functional Theory ◽

Linear And Nonlinear ◽

Spectral Characterizations

Download Full-text