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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 112, 2014 - Issue 24
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Research Article

Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals

Alejandro J. GarzaDepartment of Chemistry, Rice University, Houston, TX, USACorrespondence[email protected]
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,
Osman Ibrahim OsmanChemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi ArabiaView further author information
,
Nuha Ahmed WazzanChemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi ArabiaView further author information
,
Sher Bahadar KhanChemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi ArabiaView further author information
,
Abdullah Mohamed AsiriChemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia;Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, Jeddah, Saudi ArabiaView further author information
&
Gustavo E. ScuseriaDepartment of Chemistry, Rice University, Houston, TX, USA;Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia;Department of Physics and Astronomy, Rice University, Houston, TX, USAView further author information
Pages 3165-3172 | Received 21 Mar 2014, Accepted 09 Jun 2014, Published online: 30 Jun 2014

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Chaitannya W. Ghanavatkar, Virendra R. Mishra & Nagaiyan Sekar. (2021) Comparison of donors julolidine and triphenylamine in TCF-based NLOphoric dyes – a DFT approach. Molecular Physics 119:6.
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Lamia Kara Zaitri & Sidi Mohamed Mekelleche. (2020) Computational study of linear and nonlinear optical properties of substituted thiophene imino dyes using long-range corrected hybrid DFT methods. Molecular Physics 118:4.
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M. Arockia doss, S. Amala, V. Yuvaraj, G. Rajarajan, K. Sivakumar, V. Thanikachalam, S. Selvanayagam & K. Kaviyarasu. (2023) Design, synthesis, structural characterization, non-linear optical and computational studies of some 3t-butyl-2r,6c-diarylpiperidin-4-on-1-ium picrates. Journal of Molecular Structure 1274, pages 134476.
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Sagar B. Yadav & Nagaiyan Sekar. (2022) Linear, nonlinear optical properties and structure-property relationships in ESIPT-rhodols. Computational and Theoretical Chemistry 1215, pages 113806.
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Chaitannya W. Ghanavatkar, Virendra R. Mishra, Nitesh Ayare, Elizabeth Mathew, Sijo S. Thomas, Isaac H. Joe & Nagaiyan Sekar. (2021) Positional Isomers of Heterocyclic Azo dyes: Investigation of NLO properties by Z-scan and Correlative DFT studies. Journal of the Indian Chemical Society, pages 100091.
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Chaitannya W. Ghanavatkar, Virendra R. Mishra & Nagaiyan Sekar. (2020) Charge Transfer Parameters, Correlative Perturbation Potential with Non‐Linear Optical Properties of Bi‐Heterocyclic Dyes Having TCF Acceptor‐ DFT Approach. ChemistrySelect 5:45, pages 14520-14532.
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Nuha Wazzan. (2020) MP2 calculations of the effect of the π-conjugation on the electronic and nonlinear optical properties of para-nitroaniline (pNA) derivatives. Optical Materials 110, pages 110465.
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Sagar B. Yadav & Nagaiyan Sekar. (2020) Static- and frequency-dependent NLO properties of dithienothiophene and thienothiophene bridges — A computational investigation. Journal of Theoretical and Computational Chemistry 19:05, pages 2050018.
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Sagar B. Yadav, Sohan Taware, Mavila C. Sreenath, Subramaniyan Chitrambalam, Isaac H. Joe & Nagaiyan Sekar. (2020) Experimental and theoretical investigation of linear and nonlinear optical properties of ethyl‐3‐hydroxy‐2‐napthoate azo dyes by solvatochromic, computational aspects, and Z‐scan technique. Journal of Physical Organic Chemistry 33:5.
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Nuha Wazzan. (2020) The nonlinear optical properties of acyclic triarylamine-conjugated dimethyl diethynylfumarate and its two cyclic Pechmann dyes derivatives: A theoretical study. Optik 207, pages 163895.
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Chaitannya W. Ghanavatkar, Virendra R. Mishra, Nagaiyan Sekar, Elizabeth Mathew, Sijo S. Thomas & Isaac H. Joe. (2020) Benzothiazole pyrazole containing emissive azo dyes decorated with ESIPT core: Linear and non linear optical properties, Z scan, optical limiting, laser damage threshold with comparative DFT studies. Journal of Molecular Structure 1203, pages 127401.
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Chaitannya W. Ghanavatkar, Virendra R. Mishra, Suryapratap Sharma, Elizabeth Mathew, Subramaniyan Chitrambalam, Isaac H. Joe & Sekar Nagaiyan Nethi. (2020) Red Emitting Hydroxybenzazole (HBX) Based Azo Dyes: Linear and Non Linear Optical Properties, Optical Limiting, Z Scan Analysis with DFT Assessments. Journal of Fluorescence 30:2, pages 335-346.
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Ramnath R. Mallah, Dhanraj R. Mohbiya & Nagaiyan Sekar. (2020) Influence of orthogonal di- and trimerization leading to meso fused BODIPY on linear and NLO properties - TDDFT study and singlet-triplet energy distribution. Journal of Photochemistry and Photobiology A: Chemistry 389, pages 112284.
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Sagar B. Yadav, Mavila C. Sreenath, Subramaniyan Chitrambalam, Isaac H. Joe & Nagaiyan Sekar. (2019) NLO Properties of 2‐Napthol Monoazo Disperse Dyes by DFT and Z‐Scan Technique – A Detailed Study. ChemistrySelect 4:47, pages 13846-13855.
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Prerana K M. Lokhande, Dinesh S. Patil, Mayuri M Kadam & Nagaiyan Sekar. (2019) Theoretical Investigation of Optical and Nonlinear Optical (NLO) Properties of 3‐Azabenzanthrone Analogues : DFT and TD‐DFT Approach.. ChemistrySelect 4:34, pages 10033-10045.
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Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito & Josep M. Luis. (2019) Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes. Journal of Chemical Theory and Computation 15:6, pages 3570-3579.
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Nuha Andijani & Nuha A. Wazzan. (2018) The effect of electron-donating substituents on tuning the nonlinear optical properties of pyrene-core arylamine derivatives: DFT calculations. Results in Physics 11, pages 605-616.
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Dhanraj R. Mohbiya & Nagaiyan Sekar. (2018) Electronic structure and spectral properties of indole based fluorescent styryl dyes: Comprehensive study on linear and non-linear optical properties by DFT/TDDFT method. Computational and Theoretical Chemistry 1139, pages 90-101.
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Manali Rajeshirke, Santosh B. Katariya & Nagaiyan Sekar. (2017) Carbazole-Based Mono and Bis-styryl NLOphores: Structure Property Correlations. Journal of Solution Chemistry 46:11, pages 2109-2129.
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Alejandro J. Garza, Osman I. Osman, Abdullah M. Asiri & Gustavo E. Scuseria. (2014) Can Gap Tuning Schemes of Long-Range Corrected Hybrid Functionals Improve the Description of Hyperpolarizabilities?. The Journal of Physical Chemistry B 119:3, pages 1202-1212.
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Alejandro J. Garza, Nuha A. Wazzan, Abdullah M. Asiri & Gustavo E. Scuseria. (2014) Can Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?. The Journal of Physical Chemistry A 118:50, pages 11787-11796.
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