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RESEARCH PAPER · Journal of Cluster Science · 2017

DFT Molecular Simulation for Design and Effect of Core Bridging Acceptors (BA) on NLO Response: First Theoretical Framework to Enhance Nonlinearity Through BA

Rashid Mahmood, Muhammad Ramzan Saeed Ashraf Janjua, Saba Jamil

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DFT Molecular Simulation for Design and Effect of Core Bridging Acceptors (BA) on NLO Response: First Theoretical Framework to Enhance Nonlinearity Through BAOriginalFirst theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications169Non-linear optical properties of carbazole based dyes modified with diverse spacer units for dye-sensitized solar cells: A first principle study6Synthesis, structural characterization and computational study of NLO-responsive chromophores and second-order coefficients of thermally crosslinked polymers9Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities147First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives222Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response66Structural parameter-modulated nonlinear optical amplitude of acceptor–π–D–π–donor-configured pyrene derivatives: a DFT approach151In Silico Modelling of Viscoelastic Surfactants: Towards NLO Response and Novel Physical Insights through Bridging Acceptor2Palladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluations38Exploring the quinoidal oligothiophenes to their robust limit for efficient linear and nonlinear optical response properties17Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties25Theoretical study on photophysical properties of twisted D-A interaction TPA-BSM derivatives3Exploration of electronic and non-linear optical properties of novel 4-Aryl-2-methylpyridine based compounds synthesized via high-yielding Pd(0) catalysed reaction3Synthesis, spectroscopic, optical, thermal and mechanical characterization of nonlinear proline oxalate single-crystals7Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction47Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach31Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective40Designing strategies towards non-fullerene DTCR1 based compounds for the exploration of non-linear optical behavior10Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties6Synthesis, Characterization, and DFT Study of Mono- and Di-Arylated Pyridine Derivatives4DFT molecular simulations for static, dynamic and solvent-dependent nonlinear optical properties of triphenylamine-carbazole-based organic dyes with D-D-A framework12Theoretical Perspective toward Designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-Based Nonlinear Optical Compounds with Extended Acceptors6Theoretical 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 compounds16Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H−, Li− and Na− anions: static and dynamic NLO parameters5Effect of the phenyl group on the non-linear optical (NLO) and aggregation induced emission (AIE) properties of ferrocene conjugated linear D–π–A/D–π–A–π–A chromophores8Optimizing 2-furylated imidazole π-bridges for NIR lipid droplet imaging17Retention of lithium atoms by A@C 20 (A = Li, Na and K) metallofullerenes: possible anodes for batteries?4Structure and property study for heterobimetallic Au⋯Ag and Au⋯Cu thiolate interlocked [2]catenane and comparison with homometallic Au⋯Au gold( i ) thiolate interlocked [2]catenanes – a theoretical study0Theoretical study on photophysical properties of double helicenes entwined with two perylene diimides0Nonlinear optical properties of azo sulfonamide derivatives45Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method2Chalcone derivatives with strong nonlinear optical activity31Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study6Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid2Complexation between inorganic-fullerene B 12 N 12 nanocage cluster and Schiff’s bases of trans -2-hexenal with cytosine and L-leucine4Computational insights into the static, solvent and frequency-dependent nonlinear optical properties of head-to-tail novel non-fullerene compounds for modern electro-optic applications4Exploring the influence of fused heterocyclic donor moieties on optical nonlinearity of styrylthiophene based chromophores: A DFT study4Phenyl-urea chromophores: DFT insights into nonlinear optical enhancement7Photoinduced charge transfer in small-molecule organic solar cells dependent on external electric field1DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics4Computational studies of a series of closely related acenaphthopyrazine derivative9Exploring the potential of quinacridone-porphyrin-based materials for nitrogen oxides sensing: quantum chemical design, mechanism and future prospects3Machine learning approach for predicting high JSC donor molecules in fullerene-typed organic solar cells8Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals2High-Order Harmonics and Photoluminescence in Azo-Phenylthiophene Derivatives4DFT and molecular dynamics study of the optical and electronic properties of nitrobenzofurazan-based molecules for photovoltaic and nonlinear optical applications23Theoretical Study on Second-Order Nonlinear Optical Responses of Pyrazine-carbazole Derivatives in Gas, Solution, and Crystal States7A comparative DFT evaluation of the photocatalytic activity and NLO properties of monolayer two-dimensional M 3 X 4 (M = C, Si, Ge; X = N, P, As) quantum dots0Increasing the local electron density of carbons for enhanced O 2 activation at room temperature3Redesigning Diphenylalanine Conjugated Push-Pull Chromophores for Nonlinear Optical Applications Through a DFT Study0Pyrazolone-based charge transport materials: Design, synthesis, DFT predictions, and application in organic solar cell2Tuning the photovoltaic parameters of ZnII porphyrin-based hole-transport materials by donor substitution strategy4Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach14Theoretically probing the asymmetric effect of donor for all-small-molecule organic solar cells0Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach12Unveiling charge transfer kinetics and static-dynamic nonlinear optical switching in 2-phenylthiophene push-pull chromophores: DFT-based theoretical modelling for enhanced harmonic generation and electro-optic applications4Theoretical study of complexes based on lithium tetraamine and its fluorinated derivatives in interaction with Li−, Na−, and K− anions: study of static and dynamic NLO parameters by DFT2Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe4Probing azobenzene-like boron nitride triazoles for their photoswitching attributes through long range push–pull effects: a DFT study0Synergistic optoelectronic tuning of Ru-based dyes through aromatic heterocycle-cyanoacrylic anchoring group: A DFT/TD-DFT strategy for high-performance DSSCs2The Computational Study of Optoelectronic Properties of Perylene Diimide and Nucleotide Supramolecular Complex (GMP:PDI)7Early Detection of Lung Cancer with Pd-doped GaAs Nanocluster: A DFT Study9Exploring electronic and dynamic hyperpolarizability tensors for methylimidazole-based compounds as promising NLO chromophores: Experimental and DFT approach0Ag‐Decorated AlN Nanotubes as Promising Breast Cancer Sensing Material: A DFT Study0Bulk crystal growth, physicochemical, and optical analysis of third-order nonlinear optical active 2-methylimidazolium hydrogen fumarate for optical limiting applications0

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  2. Non-linear optical properties of carbazole based dyes modified with diverse spacer units for dye-sensitized solar cells: A first principle study

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  3. Synthesis, structural characterization and computational study of NLO-responsive chromophores and second-order coefficients of thermally crosslinked polymers

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  4. Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities

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  5. First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

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  6. Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response

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  7. Structural parameter-modulated nonlinear optical amplitude of acceptor–π–D–π–donor-configured pyrene derivatives: a DFT approach

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  8. In Silico Modelling of Viscoelastic Surfactants: Towards NLO Response and Novel Physical Insights through Bridging Acceptor

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  9. Palladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluations

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  10. Exploring the quinoidal oligothiophenes to their robust limit for efficient linear and nonlinear optical response properties

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  12. Theoretical study on photophysical properties of twisted D-A interaction TPA-BSM derivatives

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  14. Synthesis, spectroscopic, optical, thermal and mechanical characterization of nonlinear proline oxalate single-crystals

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  15. Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction

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  16. Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach

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  17. 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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  18. Designing strategies towards non-fullerene DTCR1 based compounds for the exploration of non-linear optical behavior

    Journal of Saudi Chemical Society · 2023-07-01

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

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  20. Synthesis, Characterization, and DFT Study of Mono- and Di-Arylated Pyridine Derivatives

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  21. DFT molecular simulations for static, dynamic and solvent-dependent nonlinear optical properties of triphenylamine-carbazole-based organic dyes with D-D-A framework

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  22. Theoretical Perspective toward Designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-Based Nonlinear Optical Compounds with Extended Acceptors

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