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1. New push–pull ladder-type chromophores with large hyperpolarizability for nonlinear optical application

   A novel series of ladder-type chromophores TA0-5 with strong donor and acceptor were designed and theoretically investigated for applications in...

   He**g Sun in Structural Chemistry

   Article 05 June 2024
   

2. Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study

   Alkali atom-doped hexalithioborazine (B ₃ N ₃ Li ₆ -M) as a novel class of super-alkali complex has been investigated for their exceptionally high...

   Usha Mandal, Shashanka Shekhar Samanta, ... Ajay Misra in Theoretical Chemistry Accounts

   Article 08 November 2023
   

3. Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study

   A suitable substitution of carbazole with a π-spacer group like cyanoethynylethene offers exciting future opportunities in terms of smart nonlinear...

   Rajneesh Kumar, Santosh Kumar Yadav, ... Ajeet Singh in Journal of Molecular Modeling

   Article 09 December 2022
   

4. Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study

   Effects of complexant number on static and dynamic second hyperpolarizability of diffuse electron systems comprising aziridine (complexant) and...

   Ria Sinha Roy, Avik Ghosh, ... Abhijit K. Das in Structural Chemistry

   Article 27 June 2022
   

5. Hyperpolarizability of Plasmonic Nanostructures: A Method to Quantify the SHG Emission from a Metasurface

   We present a method for calculating the second harmonic generation from a nonlinear plasmonic metasurface. We first calculate the hyperpolarizability...

   Joshua Baxter, Antonio Calà Lesina, Lora Ramunno in Light-Matter Interactions Towards the Nanoscale

   Conference paper 2022
   

6. Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability

   A number of superalkali (M ₃ O / M ₃ S; M = Li, Na, K)-doped borazine and hexalithio borazine complexes are considered for the theoretical study of their...

   Ria Sinha Roy, Subhadip Ghosh, ... Prasanta K. Nandi in Journal of Molecular Modeling

   Article 05 February 2021
   

7. Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method

   Abstract

   The FTIR and FT-Raman spectra of Duroquinone have been recorded in the regions 4000–400 and 3500–50 cm ^–1 respectively. Using the observed...

   Sarvendra Kumar, Surbhi, M. K. Yadav in Russian Journal of Physical Chemistry B

   Article 01 August 2021
   

8. DFT studies on D–π–A substituted bis-1,3,4-oxadiazole for nonlinear optical application

   In the present work, we have synthesized novel D– π –A substituted bis-1,3,4-oxadiazoles derivatives and studied nonlinear optical properties using...

   Sikandar H. Dhannur, A. H. Shridhar, ... Lohit Naik in Journal of Optics

   Article 10 March 2024
   

9. Solvent Effect on the Nonlinear Optical Property in Cr(CO)₃L Complexes (L = η⁶-Benzene and η⁶-Graphene): A Theoretical Study

   Abstract

   The present research, Cr(CO) ₃ L complexes (L = η ⁶ -Benzene and η ⁶ -Graphene) were optimized at the B3LYP*/LANL2DZ level of theory. Stability of...

   R. Ghiasi, M. Rahimi in Russian Journal of Physical Chemistry B

   Article 01 February 2023
   

10. Unveiling nonlinear optical behavior in benzophenone and benzophenone hydrazone derivatives

    We systematically investigated the first-order molecular hyperpolarizability, a second-order nonlinear optical phenomenon of 185 organic compounds...

    Raiane S. Araújo, Luis M. G. Abegão, ... Márcio A. R. C. Alencar in Applied Physics B

    Article 20 June 2024
    

11. Second-order hyperpolarizability and nonlinear optical properties of novel organic compound-doped poly (O-methoxyaniline) polymer film

    The structural characterization of a new organic compound (3, 5-bis (4-chlorophenyl)-4,5-dihydro-1 H -Pyrazole) was analyzed experimentally by ¹ HNMR...

    Hussain A. Badran, Hanan A. Al-Hazam, ... Khalid I. Ajeel in Journal of Materials Science: Materials in Electronics

    Article 07 May 2021
    

12. Molecular modeling and investigation of optoelectronic behaviour of metal substituted triamantane

    The electronic properties, absorption spectra, and nonlinear optical properties of triamantane substituted with alkali metals were investigated. Upon...

    Santosh Kumar Yadav, Ajeet Singh in Structural Chemistry

    Article 29 May 2023
    

13. Alkaline earthides based on 15-crown-5 ether with remarkable NLO response

    The detailed investigation on the alkaline earthides based on 15-crown-5 ether is carried out. These earthides are designed by do** of alkali metal...

    Annum Ahsan, Sehrish Sarfaraz, ... Khurshid Ayub in The European Physical Journal Plus

    Article 17 October 2022
    

14. Two- and three-photon absorption cross-section investigation in nanometer-sized heterodimer and heterotrimer structures

    In the present work, the cross section of two-photon absorption (2PA) and three-photon absorption (3PA) in a hybrid nanostructure molecule consisting...

    Mina Abbasi Moghaddam, Nader Daneshfar in The European Physical Journal Plus

    Article 11 July 2024
    

15. Design of a few end-capped donor–acceptor inorganic–organic hybrid Nickel dithiolene derivatives for efficient NLO response

    The NLO property of a few designed inorganic–organic hybrid materials based on Nickel dithiolenes end-capped with donor–acceptor groups has been...

    Prokash Ghosh, Manoj Majumder, ... Anirban Misra in Theoretical Chemistry Accounts

    Article 22 April 2023
    

16. Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study

    Context

    In this study, we have developed four new chromophores (TM1–TM4) and performed quantum chemical calculations to explore their nonlinear...

    Balachandar Waddar, Suman Gandi, ... Gurusiddappa R. Prasanth in Journal of Molecular Modeling

    Article 02 April 2024
    

17. Efficient NLO Materials Based on Poly(ortho-anisidine) and Polyaniline: A Quantum Chemical Study

    In this paper, we theoretically investigate the linear and nonlinear optical activity of polymers based on poly(ortho-anisidine) and polyaniline...

    Abdelbassat Kenane, Djebar Hadji, ... Aurelian–Catalin Galca in Journal of Electronic Materials

    Article 05 November 2022
    

18. Deeper Insights on the Nonlinear Optical Properties of O-acylated Pyrazoles

    In this computational study, first-principles calculations based on density functional theory are successfully employed to study the linear and...

    Djebar Hadji, Toufik Bensafi in Journal of Electronic Materials

    Article 16 February 2024
    

19. Theoretical investigation on the linear and nonlinear optical properties of DAPSH crystal

    The linear polarizability, first and second hyperpolarizabilities of the asymmetric unit of DAPSH crystal are studied and compared with available...

    Clodoaldo Valverde, Renato Medeiros, ... Tertius L. Fonseca in Scientific Reports

    Article Open access 27 May 2023
    

20. Theoretical investigation of lithium-based clusters Li_n (where n = 3, 5, 7) with remarkable electronic and frequency-dependent NLO properties

    Herein, we report the theoretical insight into electronic and nonlinear optical (NLO) properties of pure lithium clusters Li _n (where n = 3, 5, 7)...

    Atazaz Ahsin, Khurshid Ayub in The European Physical Journal Plus

    Article 11 July 2022