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First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules

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Unleashing synergistic co-sensitization of BOA dyes and Ru(ii) complexes for dye-sensitized solar cells: achieving remarkable efficiency exceeding 10% through comprehensive characterization, advanced modeling, and performance analysis

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Synthesis and properties of ionic photoacid generators based on iodonium salts

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Acid catalyzed one-pot approach towards the synthesis of curcuminoid systems: unsymmetrical diarylidene cycloalkanones, exploration of their single crystals, optical and nonlinear optical properties

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Transition metalides based on facially polarized all-cis-1,2,3,4,5,6-hexafluorocyclohexane – a new class of high performance second order nonlinear optical materials

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Designing dibenzosilole core based, A2–π–A1–π–D–π–A1–π–A2type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

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Synthesis, structural and theoretical studies, and biological evaluation of a nickel(II) complex derived from N4-tetradentate 1,2,4-triazole-derived ligand as potential anti-Alzheimer's agent

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Facile synthesis, spectroscopic, electronic and non-linear optical properties of 1,2–4 triazole-based derivatives: An experimental and DFT approach

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Solvent-dependent electronic, photophysical and nonlinear optical properties of azulene-based push-pull chromophores: A DFT approach

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5,12-Dihydroindolo[3,2-a]carbazole: A promising scaffold for the design of visible light photoinitiators of polymerization

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DFT calculation and molecular docking studies of designing quinoline-derived anti-Alzheimer agents with NLO response

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Journal of the Indian Chemical Society, 2024, 101, 101181
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Hydrazones derivatives from halo-pyridinol: Synthesis and DFT-based theoretical exploration

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Frontiers in Organic Nonlinear Terahertz Crystals: Innovations in Structural Design and Optical Nonlinearity

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Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches

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Synthesis, Crystal Structure, and Theoretical Screening of Solvatochromism and Light-Harvesting Performance of Hexamine V-Substituted Lindqvist-Based Photosensitizer for Photovoltaic Solar Cells

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Influence of Steric and Electronic Effects in Structure‐Activity Relationships of Schiff Base Ligands: Green Synthesis, Characterization, DFT/TD‐DFT Calculations, Molecular Docking and Biological Studies

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ChemistrySelect, 2022, 7
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Multifunctional D-π-A dyes featuring triphenylamine–quinoline architecture: Rational design for prospective photovoltaic and nonlinear optical performance

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Structural tailoring via end-capped acceptors of thiophene-based C-shaped non-fullerene compounds with A-π-A backbone for the exploration of photovoltaic response

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Designing a D- π-A-π-D Organic Chromophore Based on 2-(2,6-dimethyl-4H-pyran-4-ylidene) Malononitrile for Efficient NLO and Optical Limiting Applications through Spectroscopic, Third-Order Nonlinear Optical, Experimental, and Computational Studies

Sultan, Abid Ali, Mohd Mehkoom, Mohammad Jane Alam, S.M. Afzal, Shabbir Ahmad and Farman Ali

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Synthesis, Characterization, and DFT Insights into Non‐linear Optical Properties of Ethoxysalicylaldehyde Thiosemicarbazone Derivatives

Rifat Jawaria, Muhammad Khalid, Sidra Munir, Iqra Shafiq, Ataualpa Albert Carmo Barga, Khurram Shahzad Munawar, Khalid Abdullah Alrashidi and Sarfraz Ahmed

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Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate

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Effect of electron-donating and -withdrawing substitutions in naphthoquinone sensitizers: The structure engineering of dyes for DSSCs in Quantum Chemical Study

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Amplifying performance through co-sensitization of Acrylamide/2-Pyridone dyes in DSSCs

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Electric field stimulation on electronic, electro-optical and non-linear optical properties of some fluoro-isothiocyanate and fluorinated alkyl terphenyl liquid crystals: A comparative DFT approach

Sugriva Nath Tiwari, Madan Singh Chauhan, Gargi Tiwari and Dipendra Sharma

Journal of Molecular Liquids, 2024, 416, 126452
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Exploring electronic and dynamic hyperpolarizability tensors for methylimidazole-based compounds as promising NLO chromophores: Experimental and DFT approach

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Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative

Asif Jamal, Md. Serajul Haque Faizi and Necmi DEGE

Journal of Molecular Structure, 2024, 1300, 137251
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TD-DFT and optical properties of 9,9-dioctyl-9Hfluorene-based oligomer in a thin film and design of DFB laser using ellipsometry studies

Mamduh J. Aljaafreh, M. M. Osman, Saradh Prasad, Mohamad S. AlSalhi, Osamah Aldaghri and Mou’ad A. Tarawneh

J Mater Sci: Mater Electron, 2022, 33, 22913
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DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene

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Turkish Computational and Theoretical Chemistry, 2021, 5, 24
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Exploring the influence of end capped acceptor modification on photovoltaic properties of 1,4-dihydropyridine based functionalized materials: DFT/TD-DFT study

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First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores

Muhammad Khalid, Rameez Ahmed, Iqra shafiq, Muhammad Arshad, Muhammad Adnan Asghar, Khurram Shahzad Munawar, Muhammad Imran and Ataualpa A. C. Braga

Sci Rep, 2022, 12
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Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study

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Journal of Molecular Structure, 2023, 1290, 135948
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Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach

Saadia Haq, Muhammad Khalid, Ataualpa Albert Carmo Braga, Norah Alhokbany and Ke Chen

Sci Rep, 2025, 15
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Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study

Nupur Pandey, Mohan Singh Mehata, Sanjay Pant and Neeraj Tewari

J Fluoresc, 2021, 31, 1719
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A Study on the Synthesis, Crystallographic Structure, DFT Calculations, Hirshfeld Surface Analysis, Drug-likeness and Molecular Docking of the Julolidene-Based Schiff Base Containing Compound

Seher Meral, Cem Cüneyt Ersanlı, Zeynep Keleşoğlu and Ayşen Alaman Ağar

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D-π-A push-pull chromophores based on N,N-Diethylaniline as a donor for NLO applications: Effects of structural modification of π-linkers

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Unveiling the impact of end-capped acceptor moieties on second and third nonlinear optical response of naphtho[1,2-b:5,6-b′]dithiophene-based derivatives

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Struct Chem, 2026
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Green Synthesis, SC-XRD, Non-Covalent Interactive Potential and Electronic Communication via DFT Exploration of Pyridine-Based Hydrazone

Akbar Ali, Muhammad Khalid, Saba Abid, Muhammad Tahir, Javed Iqbal, Muhammad Ashfaq, Fariha Kanwal, Changrui Lu and Muhammad Rehman

Crystals, 2020, 10, 778
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Study of the molecular interaction between hormone and anti-cancer drug using DFT and vibrational spectroscopic methods

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Tailoring hybridization of the anthracene core in π-extended triarylamine conjugated molecules for nonlinear optical properties: Prominence of the dipole moment

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The Effects of Conjugated Fused Ring System: An Investigation of Electronic, Nonlinear Optical, X-Ray Structural Properties and Computational Studies on Chalcone Derivatives

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Synthesis, crystal structure, and spectroscopic study of a novel quinoline derivative with nonlinear optical activity and esterase inhibition potential

Asif Jamal, Md․Serajul Haque Faizi and Ansu Kumar Roy

Journal of Molecular Structure, 2026, 1352, 144407
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Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study

Iqra Shafiq, Sana Nasrullah, Maria Zafar, Iram Irshad, Syed Muddassir Ali Mashhadi, Saifullah Bullo, Muhammad Arshad and Rajeh Alotaibi

J of Physical Organic Chem, 2025, 38
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Synthesis of a new hydrazone-based schiff base: Spectroscopy, single crystal, DNA binding and theoretical studies

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Comparative Green and Conventional Synthesis of 2-Hydroxy-1-Naphthaldehyde Based Barbiturates and Their DFT Study

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New fluorene derivatives as electronic-organic compounds: Synthesis, third harmonic generation, and computational approach

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Nano‐sized Co(II), Ni(II), and Zr(IV) complexes of quinaldine‐based azo dye for promising therapeutic and catalytic applications: Synthesis, characterization, density functional theory studies and molecular docking

Abdalla M. Khedr, Mohamed Gaber, Mohsen Elsharkawy, Eman A. Bakr and Faten M. Atlam

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Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach

Saadia Haq, Uzma Shoukat, Iqra Shafiq, Muhammad Adnan Asghar, Muhammad Arshad, Tansir Ahamad and Rabia Baby

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Synthesis, characterization and structure–activity relationship of non-linear optical response of chalcone derivatives with in silico insights

Prashant Rai, Prajal Chettri, Swayamsiddha Kar, Malhar Anupam Nagar, Shailesh Srivastava and Nageswara Rao Golakoti

Chem. Pap., 2021, 75, 2603
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Mechanistic Multiscale Simulations and Charge Transport Properties of Amorphous and Crystalline α‐NPD Molecular Conformations: Insights From Molecule to Material Level

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Synthesis of a novel organic chromophore (HCzN) for photophysical and nonlinear optical response showing its potential in photonic applications

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Opt Quant Electron, 2023, 55
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Synthesis, Photophysical Properties, Theoretical Studies, and Living Cancer Cell Imaging Applications of New 7-(Diethylamino)quinolone Chalcones

Daniel Insuasty, Mario Mutis, Jorge Trilleras, Luis A. Illicachi, Juan D. Rodríguez, Andrea Ramos-Hernández, Homero G. San-Juan-Vergara, Christian Cadena-Cruz, José R. Mora, José L. Paz, Maximiliano Méndez-López, Edwin G. Pérez, Margarita E. Aliaga, Jhesua Valencia and Edgar Márquez

ACS Omega, 2024, 9, 18786
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Investigation of the Optical Properties of a Novel Class of Quinoline Derivatives and Their Random Laser Properties Using ZnO Nanoparticles

Abdulrahman I. Almansour, Natarajan Arumugam, Saradh Prasad, Raju Suresh Kumar, Mohamad S. Alsalhi, Manal Fahad Alkaltham and Haya bint Abdulaziz Al-Tamimi

Molecules, 2021, 27, 145
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Vibrational (FT-IR), electronic (UV-Vis), thermodynamic, and NBO analyses of amide ↔ imide forms of articaine: a computational perspective on prototropic tautomerism

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Molecular Physics, 2024, 122
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Influence of Peripheral Modification of Electron Acceptors in Nonfullerene (O-IDTBR1)-Based Derivatives on Nonlinear Optical Response: DFT/TDDFT Study

Muhammad Nadeem Arshad, Muhammad Khalid, Mohammad Asad, Ataualpa A. C. Braga, Abdullah M. Asiri and Maha M. Alotaibi

ACS Omega, 2022, 7, 11631
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Chemical engineering around the 5,12-dihydroindolo[3,2-a]carbazole scaffold: Fine tuning of the optical properties of visible light photoinitiators of polymerization

Fatima Hammoud, Akram Hijazi, Malika Ibrahim-Ouali, Jacques Lalevée and Frédéric Dumur

European Polymer Journal, 2022, 172, 111218
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Synthesis, thermodynamic and spectroscopic study of violurate salt

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J. Basrah Res. (Sci.), 2024, 50, 11
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Novel Amino Acid Derivatives of Quinolines as Potential Antibacterial and Fluorophore Agents

Oussama Moussaoui, Rajendra Bhadane, Riham Sghyar, El Mestafa El Hadrami, Soukaina El Amrani, Abdeslem Ben Tama, Youssef Kandri Rodi, Said Chakroune and Outi M. H. Salo-Ahen

Sci. Pharm., 2020, 88, 57
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Investigation on the stability of the Enol Tautomer of Favipiravir and its derivatives by DFT, QTAIM, NBO, NLO and 1 H-NMR

Zaki Safi and Nuha Wazzan

Journal of Taibah University for Science, 2023, 17
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Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective

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AIE‐Active Ferrocene Appended Linear (D‐π‐A) Aromatic Ester Chromophores: Structural, Theoretical and Effect on Phenyl Ring on Luminescence and Nonlinear Optical Properties

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Synthesis, crystal structure, and DFT studies of NHC mediated Pd-PEPPSI complex: Application for Suzuki reaction

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Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives

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Optical Investigation of a Non‐Centrosymmetric Tetrachlorocobaltate (II) Hybrid, in the Presence of Two Distinct Pyridine Molecules

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Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties

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ChemistrySelect, 2023, 8
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An Efficient Synthesis, Spectroscopic Characterization, and Optical Nonlinearity Response of Novel Salicylaldehyde Thiosemicarbazone Derivatives

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Tuning nonlinear optical properties of tetracyclopentatetraphenylnene by superhalogens doping: Quantum chemical perspective of novel NLO materials for modern optoelectronic applications

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DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde

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Facile Synthesis of the Shape‐Persistent 4‐Hydroxybenzaldehyde Based Macrocycles and Exploration of their Key Electronic Properties: An Experimental and DFT Approach

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ChemistrySelect, 2022, 7
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Synthesis, characterization and DFT studies of fluorinated aryl derivatives: Electronic and optical responses

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Spectral characteristics of 3,5-diaminobenzoic acid in pure and mixed solvents: Experimental and theoretical study

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Nonlinear optical behavior of non‐centrosymmetric biferrocenyl Schiff‐base derivatives and their DNA binding potential supported by DFT and electrochemical investigations

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Exploration of electronic and non-linear optical properties of novel 4-Aryl-2-methylpyridine based compounds synthesized via high-yielding Pd(0) catalysed reaction

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A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties

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Computational Exploration of Structural and Electroinc Peoperties of Ph–B12N12–C6F5 – nHn (n = 0–5) Molecules

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Crystal structure, Hirshfeld surface, energy framework, optical, NBO, electronic and biological properties of thienocarbazole derivatives

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Quantum chemical tailoring of intrinsic donor–acceptor configurations as efficient nonlinear optical materials

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Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties

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Opt Quant Electron, 2022, 54
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Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies

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Influence of metal oxides on circumcorannulene for the design of new push-pull corannulene models: applications in nano-electronics, optoelectronics and non-linear optics

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Theoretical study of static and frequency-dependent nonlinear optical properties of 1-phenyl-2,5-di(thiophen-2-yl)-1H-pyrrole based D-π-A chromophores through π-linkers modifications: A gateway towards giant nonlinear optical compounds

Muhammad Usman Khan, Sehar Nadeem, Aliha Fatima, Junaid Yaqoob, Faheem Abbas, Hany W. Darwish and Muhammad Ramzan Saeed Ashraf Janjua

Materials Science and Engineering: B, 2024, 299, 116993
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Intramolecular charge transfer-based linear and nonlinear optical properties of a D–π–A–π–D type organic chromophore: Experimental and computational approach

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Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells

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Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach

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Synthesis, Anticancer Evaluation, Molecular Docking, and DFT Studies of Substituted Quinoline Derivatives

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Exploration of Photophysical and Nonlinear Properties of Salicylaldehyde-Based Functionalized Materials: A Facile Synthetic and DFT Approach

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ACS Omega, 2021, 6, 33914
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Novel substituted isoindolinones derived from lawsone: synthesis, characterization, theoretical, biological activity and docking studies

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Reinforcing Bulk Heterojunction Morphology through Side Chain-Engineered Pyrrolopyrrole-1,3-dione Polymeric Donors for Nonfullerene Organic Solar Cells

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Experimental and Quantum Chemical Approaches for Hydrazide-based Crystalline Organic Chromophores: Synthesis, SC-XRD, Spectroscopic and Nonlinear Optical Properties

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Structural, Supramolecular, Crystal Engineering Insight of (4-Ethyl-9-(phenylsulfonyl)-9H-carbazole-2,3-diyl)bis(phenylmethanone) Derivative

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Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach

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Facile synthesis, SC-XRD, spectroscopic characterization & key electronic properties of nicotinaldehyde based scaffolds

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Unveiling the role of peripheral acceptors in ortho-benzodipyrrole-based chromophores for efficient performance in organic solar cells: A comprehensive theoretical study

Mashal Khan, Sadia Jamal, Memoona Arshad, Wen Qin, Norah Alhokbany and Suvash Chandra Ojha

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Exploration of ferrocene-triazole-chalcone appended organosilatranes: Quantum mechanical approach

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Journal of the Indian Chemical Society, 2025, 102, 102278
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Growth and comprehensive study of novel 2-p-nitrophenol-1H-benzo[d]imidazole single crystal: Structural, spectroscopic, and DFT insights

Jyoti, N. Vijayan, Chetan, U J Jayalekshmi, Kaphi, Kiran, S. Murugavel and B. Sridhar

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Microwave-assisted synthesis, DFT theoretical study and biological activities evaluation of two phosphonylated m-toluidine derivatives

Ines Haddadi, Abdelkader Hellal, Imene Kirouani, Houdheifa Layaida and Chawki Bensouici

Journal of Molecular Structure, 2022, 1251, 131948
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Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials

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ACS Omega, 2022, 7, 24396
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Synthesis, photophysical properties and nonlinear response of a bisquinoline A-D-A with aggregation-induced emission for potential application in optoelectronic devices

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Chemical Physics Impact, 2023, 7, 100398
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Effect of solvents and polymers microenvironment on the photophysical behaviour of 2,6-dihydroxy-4-methylquinoline: Applications in photovoltaic technologies

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Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: A DFT approach

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Designing of quinoline-based esterase inhibitor: Synthesis, crystal structure, DFT calculations, and molecular docking

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Computational determination of the electronic structure, optoelectronics, thermodynamics and nonlinear optical properties of undoped and doped pentacene and tetracene

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Opt Quant Electron, 2022, 54
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The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells

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Computational insights into π-spacer integration for reduced energy loss in symmetric A-π-D-π-A NF-OSCs

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Struct Chem, 2025
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Exploration of Nonlinear Optical Properties of Triphenylamine-Dicyanovinylene Coexisting Donor-π-Acceptor Architecture by the Modification of π-Conjugated Linker

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Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates

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ACS Omega, 2022, 7, 31036
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Synthesis, and evaluation of photophysical properties of a potential DPP-derived photosensitizer for photodynamic therapy with D-A-D architecture

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Exploration of key electronic and optical nonlinearity properties of synthesized salicylaldehyde based compounds via quantum chemical approach

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Opt Quant Electron, 2023, 55
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The influence of selenophene π-linker on photovoltaic properties of pyrrole-4,6(5-H)-dione-based chromophores: A quantum chemical study

Iqra Shafiq, Muhammad Khalid, Mashal Khan, Muhammad Nadeem Akhtar, Ayesha Tariq, Saad M. Alshehri, Saifullah Bullo and Suvash Chandra Ojha

Journal of Industrial and Engineering Chemistry, 2024, 136, 589
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Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior

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Journal of Photochemistry and Photobiology A: Chemistry, 2023, 445, 115091
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Synthesis and Nonlinear Optical Studies of a New Azo Compound Derived from 4-Amino-2,3-Dimethyl-1-Phenyl-3-Pyrazol-5-One

Nuha Waleed Ali, Qusay M. A. Hassan, Nuha Ayad Obaid, H. A. Sultan, Hasinien Abd Sammd, Sadiq M. H. Ismael, C. A. Emshary and Kawkab Ali Hussein

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Quantum Chemical Exploration of A−π1–D1–π2–D2-Type Compounds for the Exploration of Chemical Reactivity, Optoelectronic, and Third-order Nonlinear Optical Properties

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ACS Omega, 2023, 8, 22673
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Design and Synthesis of Triphenylamine Based Cyano Stilbenes for Picric Acid Sensing and Two Photon Absorption Applications

Arivalagan Shabashini, Venkadeshkumar Ramar, Balasubramanian Karthikeyan, Manas K Panda and Ganesh Chandra Nandi

ChemistrySelect, 2021, 6, 12300
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Synthesis, crystal structure, and DFT study of a novel quinoline-based schiff base with nonlinear optical and biological potential

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Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration

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ACS Omega, 2021, 6, 6185
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Experimental and molecular dynamics study of the P2O5-ZnO-SrO glass system for optical applications: structural, thermal, optical, and spectroscopic properties

Ailda da Luz Lima, Otávio Cândido da Silva Neto, Andrea Ferraz Silva Pereira, Francisco Wallis Sousa Rodrigues, Robson Ferrari Muniz, Franciana Pedrochi and Alysson Steimacher

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Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study

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Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study

Muhammad Usman Khan, Faiza Shafiq, Sanaa S. Al Abbad, Junaid Yaqoob, Riaz Hussain, Zainab H. A. Alsunaidi, Ghulam Mustafa and Shabbir Hussain

Molecules, 2023, 28, 3625
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Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells

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An Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones

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ACS Omega, 2020, 5, 18907
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Study of interacting mechanism of amino acid and Alzheimer's drug using vibrational techniques and computational method

Jyotshna Saikia, Bhargab Borah and Th. Gomti Devi

Journal of Molecular Structure, 2021, 1227, 129664
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Synthesis, physicochemical properties and computational study of donor–acceptor polymer for optical limiting application

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Cobalt‐Catalyzed Synthesis and DFT‐Based Evaluation of Aniline‐Derived NLO Materials with Enhanced Optical Properties

Ume Aiman, Adnan Ahmed, Irfan Mushtaq, Jin‐Cherng Lien, Ting‐Wei Zhang, Mumtaz Hussain, Hafiz Shakeel Ahmad and Nida Rehman

ChemistrySelect, 2025, 10
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Computational Insights into the Electronic Structure of 3‐Phenyl Coumarins

Rajesh Giri and Ritu Payal

ChemistrySelect, 2025, 10
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Experimental, quantum chemical spectroscopic investigation, topological, molecular docking/dynamics and biological assessment studies of 2,6-Dihydroxy-4-methyl quinoline

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

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A Review on Fabrication and Quantum Chemical Designing of Organic Solar Cells: Role of DFT and Machine Learning Technologies

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Synthesis, spectroscopic characterization, and DFT-based solvation studies of static and dynamic Nonlinear Optical activity and Light Harvesting Efficiency of 5-nitro-3-phenyl-7-azaindole

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Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT

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Exploring the electronic structure of tetrathienylethene derivatives for OLED applications: A theoretical study

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Exploring the impact of end-capped moieties on nonlinear optical response in d-π-a configurated based organoboron derivatives: A DFT/TD-DFT study

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Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study

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Exploring the biological potential of N4-substituted thiosemicarbazones derived from 5-bromo salicylaldehyde: In silico and in vitro evaluation

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Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach

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Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties

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Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation

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Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour

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Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations

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Exploration of second and third order nonlinear optical properties for theoretical framework of organic D–π–D–π–A type compounds

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Computational design and experimental investigation of novel thiophene-based organic dyes with N,N-dimethylaminophenyl and morpholinophenyl donors for dye-sensitized solar cells

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Nonlinear Optical Properties of Composite Materials Based on Push-Pull Chromophores with Carbazole Donor and Quinoxalinone in π-Conjugated Bridge or in Macroacceptor

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Influence of benzothiophene based acceptors modulation on photovoltaic properties of Trimethyl-2-selena-5-aza-pentalene-4,6-dione based chromophores through quantum chemical investigations

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6-Amino-2-(4-fluorophenyl)-4-(trifluoromethyl)quinoline: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

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A DFT/TD-DFT study on the π-spacer effect of coumarin 102-Based dyes for dye-sensitized solar cells applications

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Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration: A DFT-Based Exploration

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Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional theory (DFT)

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A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties

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Femtosecond nonlinear optical properties of push–pull chromopohores using Z-scan technique: experimental and computational studies

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Spectroscopic Studies of Styrylquinoline Copolymers with Different Substituents

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NLO potential exploration for D–π–A heterocyclic organic compounds by incorporation of various π-linkers and acceptor units

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5,12‐Dihydroindolo[3,2‐a]Carbazole Derivatives‐Based Water Soluble Photoinitiators for 3D Antibacterial Hydrogels Preparation

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Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C2N)

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Synthesis, Characterization, and Structural Studies of Some Homo- and Heteroleptic Cu(I) Complexes Bearing 6,6′-Bis(phenylethynyl)-2,2′-Bipyridine Ligand

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Exploring the influence of fused heterocyclic donor moieties on optical nonlinearity of styrylthiophene based chromophores: A DFT study

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Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde

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