Influence of benzothiophene acceptor moieties on the non-linear optical properties of pyreno-based chromophores: first-principles DFT framework

Iqra Shafiq, Saadia Haq, Tayyaba Javed, Saifullah Bullo, Sarfraz Ahmed, Norah Alhokbany and Tansir Ahamad

RSC Adv., 2024, 14, 15964
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Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells

Muhammad Khalid, Wajeeha Anwer, Muhammad Adeel, Zahid Shafiq, Ataualpa A. C. Braga, Mohammed A. Assiri, Muhammad Imran and Aman Ullah

RSC Adv., 2022, 12, 29010
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Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach

Muhammad Khalid, Muhammad Nadeem Arshad, Shahzad Murtaza, Iqra Shafiq, Muhammad Haroon, Abdullah M. Asiri, Sara Figueirêdo de AlcântaraMorais and Ataualpa A. C. Braga

RSC Adv., 2022, 12, 13412
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DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

Nimra Maqsood, Areeba Asif, Khurshid Ayub, Javed Iqbal, Ashraf Y. Elnaggar, Gaber A. M. Mersal, Mohamed M. Ibrahim and Salah M. El-Bahy

RSC Adv., 2022, 12, 16029
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Effect of Nitrogen atom position in Sudan 1-like azo-naphthalene dyes on linear and nonlinear optical properties: DFT and experimental study

Valeriia M. Ovdenko, Artem R. Labunets, Milana O. Volochniuk, Andriy V. Ronkovych, Dmytro O. Komarenko, Oleksiy D. Kachkovsky and Volodymyr Ya. Gayvoronsky

Journal of Molecular Structure, 2025, 1333, 141735
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Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach

Iqra Shafiq, Iram Irshad, Romaisa Zahid, Khalid Mahmood, Sarfraz Ahmed, Saifullah Bullo and Norah Alhokbany

Sci Rep, 2025, 15
DOI: 10.1038/s41598-024-84172-y

DFT study of the intrinsic electronic, optical, NBO, transport, and thermodynamic properties of 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN)

P.F. Bissi Nyandou, P. Noudem, C.D.D. Mveme, D. Fouejio and S.S. Zekeng

Chinese Journal of Physics, 2024, 89, 1862
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Exploration of the synergistic effect of chrysene-based core and benzothiophene acceptors on photovoltaic properties of organic solar cells

Iqra Shafiq, Shehla Kousar, Faiz Rasool, Tansir Ahamad, Khurram Shahzad Munawar, Saifullah Bullo and Suvash Chandra Ojha

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-65459-6

Investigation of Musa paradisiaca compounds as dipeptidyl peptidase-4, alpha-amylase and protein tyrosine phosphatase 1B inhibitors in diabetes via in-silico approach

S.A. Praise, A.T. Kolawole, M.M. Olusanya, O.S. Bakare and I.C. Ezeuchenne

Next Research, 2025, 2, 100108
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Designation of efficient diketopyrrolopyrrole based non-fullerene acceptors for OPVs: DFT study

Shafiq UrRehman, Mubashra Laraib, Tania Shahzadi, Shamsa Bibi, Samreen Gul Khan and Ran Jia

Materials Chemistry and Physics, 2024, 327, 129871
DOI: 10.1016/j.matchemphys.2024.129871

Microwave-assisted and conventional synthesis, characterisation, and DFT-based property prediction of BT-based (D–A) n and (A–D–A) n π-conjugated oligomers

Beatriz Lagunas-Simón, María Aurora Veloz-Rodríguez, Arián Espinosa-Roa and Oscar Javier Hernández Ortiz

Molecular Physics, 2026
DOI: 10.1080/00268976.2025.2612324

Theoretical Study of the Structural, Optoelectronic, and Reactivity Properties of N-[5′-Methyl-3′-Isoxasolyl]-N-[(E)-1-(-2-)]Methylidene] Amine and Some of Its Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Complexes for OLED and OFET Applications

Hilaire Tendongmo, Stanley Numbonui Tasheh, Didier Aymard Fouegue Tamafo, Fritzgerald Kogge Bine, Julius Numbonui Ghogomu and Josefina Pons

Journal of Chemistry, 2022, 2022, 1
DOI: 10.1155/2022/3528170

Ultrafast nonlinear absorption in MoTe2 and MoTe2/MoS2 nanocomposite films and its application to all-optical logic gates

Anam Saifi and Sukhdev Roy

Laser Phys., 2023, 33, 125402
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Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior

Shanza Hameed, Shehla Gul, Muhammad Ans, Ijaz Ahmed Bhatti, Khurshid Ayub, Javed Iqbal and Rasheed Ahmad Khera

J Mol Model, 2022, 28
DOI: 10.1007/s00894-022-05364-9

Effects of fused thiophene Π-bridge on the electronic and optical properties of modified theaflavin natural dye

Syafri, Faozan Ahmad, Aditya Wibawa Sakti, Permono A. Putro, Alvius Tinambunan and Husin Alatas

Molecular Simulation, 2024, 50, 367
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Exploration of pyridine-thiazolidin-4-one: Synthesis, DFT study, UV–Vis/ fluorescence spectroscopy analysis, antibacterial evaluation and molecular docking

Reem Shah

Journal of Molecular Structure, 2025, 1322, 140465
DOI: 10.1016/j.molstruc.2024.140465

Exploring the optical properties of novel N-benzylated thiazoles based chromophores: Spectroscopic insights and computational analysis

Hasnain Mehmood, Muhammad Haroon, Tashfeen Akhtar, Sadia Jamal, Muhammad Nadeem Akhtar, Muhammad Usman Khan and Norah Alhokbany

Synthetic Metals, 2024, 307, 117701
DOI: 10.1016/j.synthmet.2024.117701

Exploration of nonlinear optical behavior in asymmetric dithieno [3,2b:2′,3′d] pyrrole based push pull constrain: A theoretical approach

Muhammad Khalid, Saira Hanif, Sarfraz Ahmed, Muhammad Adnan Asghar, Muhammad Imran, Ataualpa A.C. Braga and Suvash Chandra Ojha

Journal of Saudi Chemical Society, 2023, 27, 101650
DOI: 10.1016/j.jscs.2023.101650

Hyperpolarizability and polarizability enhancement in ferrocene–quinacridone systems: structural and photophysical perspectives through DFT and molecular simulation

Muhammad Tahir Hussain, Yaqoob Shah, Asim Mansha, Sarah Alharthi, Mohammed A. Amin, Syed Ali Raza Naqvi and Muhammad Ramzan Saeed Ashraf Janjua

J Comput Electron, 2025, 24
DOI: 10.1007/s10825-025-02439-7

Influence of azo-based donor modiﬁcations on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration

Iqra Shafiq, Izza Amanat, Muhammad Khalid, Muhammad Adnan Asghar, Rabia Baby, Sarfraz Ahmed and Saad M. Alshehri

Synthetic Metals, 2023, 297, 117410
DOI: 10.1016/j.synthmet.2023.117410

Effect of molecular planarity and aromaticity on third-order NLO polarizability for exploration of fused heterocyclic carbazole derivatives

Rida Fatima, Shamsa Bibi, Shafiq Urrehman, Ramiza, Shabbir Muhammad and Muhammad Adnan

Int. J. Mod. Phys. B, 2026
DOI: 10.1142/S0217979226501237

Solvent-driven modulation of structural and nonlinear optical properties of a novel hydrazide derivative: synthesis, DFT, and TD-DFT study

Jenia Afrin Tanni, Md. Sohel Rana, Md. Abdur Rakib, Sultana Shakila Khan, Md. Abdul Alim, Tapan Kumar Biswas, Md. Belayet Hossain Howlader, Md. Chanmiya Sheikh, Ennio Zangrando and Md. Rezaul Haque Ansary

Computational and Theoretical Chemistry, 2026, 1260, 115785
DOI: 10.1016/j.comptc.2026.115785

Enhancing the photovoltaic properties of phenothiazine-based chromophores via structural integration of selenophene analogues

Iqra Shafiq, Saadia Haq, Mashal Khan, Norah Alhokbany, Rabia Baby and Sarfraz Ahmed

Computational and Theoretical Chemistry, 2024, 1241, 114866
DOI: 10.1016/j.comptc.2024.114866

Unravelling the photovoltaic response of butterfly-shaped fulvene based chromophores with the influence of double acceptor moieties: A DFT approach

Muhammad Khalid, Shehla Kousar, Saadia Haq, Ataualpa A.C. Braga, Muhammad Yasir Akram and Rajeh Alotaibi

Journal of Industrial and Engineering Chemistry, 2025, 142, 533
DOI: 10.1016/j.jiec.2024.07.059

Design of Isoindigo-Based Small-Molecule Donors for Bulk Heterojunction Organic Solar Cell Applications in Combination with Nonfullerene Acceptors

Masiyappan Karuppusamy, Shyam Vinod Kumar Panneer, Elumalai Varathan, Mahesh Kumar Ravva, Shanmugam Easwaramoorthi and Venkatesan Subramanian

J. Phys. Chem. A, 2024, 128, 4206
DOI: 10.1021/acs.jpca.4c00684

Unveiling the potential of π-conjugated 2TT-R non-fullerene alternatives for multifunctional optoelectronic applications: A first-principles study

Sidra Manzoor, Nadeem Raza and Faheem Abbas

Journal of Molecular Graphics and Modelling, 2026, 144, 109285
DOI: 10.1016/j.jmgm.2026.109285

Quantum chemical engineering of end-capping acceptors on DNR based molecules for their efficient optoelectronic properties to enhance photovoltaic properties

Mahnoor Awan, Muhammad Muzammal, Hamza Saleem, Muhammad Mohsin and Muhammad Azam Qamar

Phosphorus, Sulfur, and Silicon and the Related Elements, 2026, 1
DOI: 10.1080/10426507.2026.2640187

Theoretical study of [36]adamanzane (36Adz) based alkalides with remarkable non-linear optical properties

Alvina Rasool, Saba Zahid, Abraham Elmushyakhi, Muhammad Ans, Ahmed M. Shawky, Khurshid Ayub and Javed Iqbal

Phys. Scr., 2023, 98, 025504
DOI: 10.1088/1402-4896/aca9a2

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

K. Karthika, C. Senthilkumar, K. S. Dhivya, M. Srinivasan and P. Srinivasan

Cryst. Res. Technol., 2024, 59
DOI: 10.1002/crat.202300171

Novel benzoyl amino acid derivatives: High-efficiency synthesis, characterization, and application in anti-UVC polylactic acid films

Yifeng Shi, Peng Xi, Zhen Han and Bowen Cheng

Journal of Molecular Structure, 2026, 1366, 146119
DOI: 10.1016/j.molstruc.2026.146119

Synthesis and photophysical study of D-π-A-π-D chromophores based on triphenylamine and isoindigo, benzothiadiazole and diketopyrrolopyrrole acceptor cores for optoelectronics

María Aurora Veloz-Rodríguez, Oscar Javier Hernández-Ortiz, Mario Rodríguez and Rosa Angeles Vázquez-García

Molecular Physics, 2025, 123
DOI: 10.1080/00268976.2025.2480833

DFT study of co-doping effects on the electronic, optical, transport, and thermodynamic properties of (5,5) SWCNTs for photovoltaic and photonic applications

I.A. Tabet Djeudi, G.W. Ejuh, P.F. Bissi Nyandou, Oumaima Douass, A. Teyou Ngoupo, C.C. Fonkem, Y. Tadjouteu Assatse, R.A. Yossa Kamsi, J.M.B. Ndjaka and Bilel Mehnen

Chemical Physics Impact, 2025, 10, 100810
DOI: 10.1016/j.chphi.2024.100810

Unveiling the multifunctionality of chalcone-based organic crystal: A study on nonlinear optics, photoluminescence, and molecular simulations

Keerthikumara Venkatesha, Mahesh Sankanahalli Srinivas, Ananda Swamynayaka, Keshav Kumar Harish, Tejaswi Ashok Hegde, Mahaveer Kurkuri and Mahendra Madegowda

Journal of Molecular Structure, 2025, 1340, 142469
DOI: 10.1016/j.molstruc.2025.142469

Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration via the Quantum Chemical Approach

Faiz Rasool, Gang Wu, Iqra Shafiq, Shehla Kousar, Saba Abid, Norah Alhokbany and Ke Chen

ACS Omega, 2024
DOI: 10.1021/acsomega.3c07596

Crystal Growth, Structural Elucidation, Chemical Reactivity, Topology Exploration (ELF, LOL, AIM, RDG) and NLO Activity of 4-Cumyl Phenol Crystal Using Quantum Chemical Calculation

Sukanya R., Jini Pramila M. and Arul Dhas D.

Polycyclic Aromatic Compounds, 2025, 45, 390
DOI: 10.1080/10406638.2024.2407964

State-of-the-art of polyimide films reinforced with fullerene-design, features and applications

Ayesha Kausar

Journal of Thermoplastic Composite Materials, 2023, 36, 5034
DOI: 10.1177/08927057231173596

Theoretical investigation on the surrounding effects of second-order nonlinear properties for (N^C^N)Pt(II)Cl complexes

Huiying Wang and Feiwu Chen

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2025, 327, 125338
DOI: 10.1016/j.saa.2024.125338

DFT exploration of the solvent-dependent electronic and nonlinear optical properties of naphthyridine-stilbene dyads

Dhanya P.K., Navjot Kaur and Renjith Raveendran Pillai

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2026, 345, 126715
DOI: 10.1016/j.saa.2025.126715

Synthesized thiazole-based hydrazides and their spectral characterization along with biological studies: Promising quantum chemical insights

Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Syeda Saniya Zahra, Ihsan-ul Haq, Mohammed A. Assiri, Muhammad Imran and Ataualpa A.C. Braga

Journal of Molecular Structure, 2022, 1270, 133923
DOI: 10.1016/j.molstruc.2022.133923

Exploration of optoelectronic and photovoltaic properties for azaborinine-based materials via symmetrically coupled acceptors: A DFT/TD-DFT approach

Muhammad Khalid, Shahzad Murtaza, Ayesha Mussarat, Tansir Ahamad, Ataualpa A. C. Braga and Suvash Chandra Ojha

Arab J Chem, 2025, 18, 612025
DOI: 10.25259/AJC_61_2025

Dual Donor‐π‐Acceptor Phenoxazine Dyes for Efficient Dye‐Sensitized Solar Cells

Huda A. Al‐Ghamdi, Reda M. El‐Shishtawy, Abdullah M. Asiri, Kenan Ozel, Abdullah Atilgan and Abdullah Yildiz

Energy Tech, 2026, 14
DOI: 10.1002/ente.202501561

Red‐emitting 4‐methyl coumarin fused barbituric acid as an electrochemical sensor for catechol detection and probe for latent fingerprints

Surendranaik Yashyanaik, Talavara Venkatesh, Ereshnaik and Mirle Vinuth

Luminescence, 2024, 39
DOI: 10.1002/bio.4825

Theoretical Study of Three Ratiometric 1,8-naphthalimide Fluorescent Probes for Hydrogen Sulfide Detection

Anran Huang, Yuhe Zhou, Yonglin Liang, Qiyan Liu, Wenxuan Hao, Zhicheng Xia, Dongxia Wu and Haixiang He

J Fluoresc, 2024, 35, 6443
DOI: 10.1007/s10895-024-03990-5

Study of the computational insights and the nonlinear optical properties of scandium (sc) and titanium (Ti) doped benzocryptand by the DFT approach

Muhammad Ismaeel, Muhammad Hanan, Qasim Ali, Haiqa Javed, Aurangzeb, Ali Raza Ayub, Hafiz Junaid Akbar, Javed Iqbal and M. Shabir Mahr

Opt. Continuum, 2026, 5, 63
DOI: 10.1364/OPTCON.580127