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RESEARCH PAPER · European Journal of Inorganic Chemistry · 2011

A DFT Study on The Two‐Dimensional Second‐Order Nonlinear Optical (NLO) Response of Terpyridine‐Substituted Hexamolybdates: Physical Insight on 2D Inorganic–Organic Hybrid Functional Materials

Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Amin, Muhammad Shrafat Ali, Beenish Bashir, Muhammad Usman Khan, Muhammad Awais Iqbal, Wei Guan, Li‐Kai Yan, Zhong‐Min Su

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A DFT Study on The Two‐Dimensional Second‐Order Nonlinear Optical (NLO) Response of Terpyridine‐Substituted Hexamolybdates: Physical Insight on 2D Inorganic–Organic Hybrid Functional MaterialsOriginalEffect of π-conjugation spacer (CC) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study161Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30–Polyoxometalate33Quantum Mechanical Design of Efficient Second-Order Nonlinear Optical Materials Based on Heteroaromatic Imido-Substituted Hexamolybdates: First Theoretical Framework of POM-Based Heterocyclic Aromatic Rings104Hydrothermal syntheses and crystal structures of two novel inorganic–organic hybrid compounds based on saturated α-Keggin phosphomolybdate clusters11Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines92Prediction of second-order nonlinear optical properties of Wells–Dawson polyoxometalate derivatives [X–C(CH 2 O) 3 P 2 M′ 3 M 15 O 59 ] 6− (X = NO 2 , NH 2 , and CH 3 , M′ = V and Nb, M = W and Mo)27Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands: First theoretical framework71Synthesis, characterization of novel cyclohexenone derivatives and computation of their optical response12The NLO properties of hybrid materials based on molybdate/hexamolybdate derivatives: A theoretical perspective for electro-optic modulation9Hybrid Gel Electrolytes Derived from Keggin-Type Polyoxometalates and Imidazolium-Based Ionic Liquid with Enhanced Electrochemical Stability and Fast Ionic Conductivity47Solvent-Dependent Non-Linear Optical Properties of 5,5'-Disubstituted-2,2'-bipyridine Complexes of Ruthenium(ii): A Quantum Chemical Perspective84Multidecker Sandwich Cluster VnBenn+1 (n = 1, 2, 3, 4) as a Polarizable Bridge for Designing 1D Second-Order NLO Chromophore: Metal−π Sandwich Multilayer Structure as a Particular Charge-Transfer Axis for Constructing Multidimensional NLO Molecules38First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds72Synthesis, spectroscopic characterization, and computed optical analysis of green fluorescent cyclohexenone derivatives13Chiral polyoxomolybdate-based hybrid compounds obtained by spontaneous resolution: syntheses, structures and non-linear optical properties10Donor–acceptor organo-imido polyoxometalates: high transparency, high activity redox-active NLO chromophores44Second-Order Nonlinear Optical Susceptibilities of Metal–Organic Frameworks Using a Combined Local Field Theory/Charge Embedding Electrostatic Scheme21Second-Order Nonlinear Optical Properties of Carboranylated Square-Planar Pt(II) Zwitterionic Complexes: One-/Two-Dimensional Difference and Substituent Effect15Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives50Nonlinear optical response of a series of small molecules: quantum modification of π-spacer and acceptor55Organoimido-Polyoxometalate Nonlinear Optical Chromophores: A Structural, Spectroscopic, and Computational Study42Synthesis and XRD, FT-IR vibrational, UV–vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis114First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers257A combined experimental and computational study of 3-bromo-5-(2,5-difluorophenyl) pyridine and 3,5-bis(naphthalen-1-yl)pyridine: Insight into the synthesis, spectroscopic, single crystal XRD, electronic, nonlinear optical and biological properties105Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide108Computational studies of the nonlinear optical properties of organometallic complexes67Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses23Tuning the electronic structure of organic–inorganic hybrid polyoxometalates: The crucial role of the covalent linkage55Structure–Property Relationship and Systematic Study of a Series of Terpyridine Based Nonlinear Optical Compounds: DFT Computation of Interactive Design14Synthesis, crystal structure analysis, spectral IR, UV–Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives: Interplay of experimental and DFT study133Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: A DFT refine experimental study87Structural Properties and Nonlinear Optical Responses of Halogenated Compounds: A DFT Investigation on Molecular Modelling22Synthèse de polyoxométallates hybrides et étude de leurs propriétés en biologie et en optique0Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5-trihydroxybenzoate -methanol (DETM)78Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells169Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities147Quantum chemical designing of indolo[3,2,1-jk]carbazole-based dyes for highly efficient nonlinear optical properties136Density Functional Theory Predictions of the Nonlinear Optical (NLO) Properties in Triphenylamine based α-Cyanocinnamic Acid Compounds: Effect of Fluorine on NLO Response3Synthesis, spectroscopic, SC-XRD characterizations and DFT based studies of ethyl2-(substituted-(2-benzylidenehydrazinyl))thiazole-4-carboxylate derivatives71Structural and photophysical studies of triphenylamine-based nonlinear optical dyes: effects of π-linker moieties on the D-π-A structure23Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations83Theoretical Assessment of the Second-Order Nonlinear Optical Responses of Lindqvist-Type Organoimido Polyoxometalates49Synthesis, XRD, spectral (IR, UV–Vis, NMR) characterization and quantum chemical exploration of benzoimidazole‐based hydrazones: A synergistic experimental‐computational analysis65Efficient Synthesis by Mono‐Carboxy Methylation of 4,4′‐Biphenol, X‐ray Diffraction, Spectroscopic Characterization and Computational Study of the Crystal Packing of Ethyl 2‐((4′‐hydroxy‐[1,1′‐biphenyl]‐4‐yl)oxy)acetate49Synthetic, spectroscopic, SC-XRD and nonlinear optical analysis of potent hydrazide derivatives: A comparative experimental and DFT/TD-DFT exploration22Structural parameters, electronic, linear and nonlinear optical exploration of thiopyrimidine derivatives: A comparison between DFT/TDDFT and experimental study92Synthesis, crystal structure, spectroscopic, electronic and nonlinear optical properties of potent thiazole based derivatives: Joint experimental and computational insight42Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies69First 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 derivatives222A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies34Spectroscopic and DFT/TDDFT insights of the novel phosphonate imine compounds24Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method152Enhancement in Photovoltaic Properties of N , N ‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells126Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells113Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach77Synthesis, spectral properties, α-glucosidase inhibition, second-order and third-order NLO parameters and DFT calculations of Cr(III) and V(IV) complexes of 3-methylpicolinic acid10Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells112Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells81In Silico Modeling of New “Y-Series”-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells134First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells101Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV–Vis) Characterization, and Quantum Chemical Analysis68Prediction of NLO response of substituted organoimido hexamolybedate: First theoretical framework based on p-anisidine adduct [Mo6O18(p-MeOC6H4N)]2-17Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells123Structural parameter-modulated nonlinear optical amplitude of acceptor–π–D–π–donor-configured pyrene derivatives: a DFT approach152In Silico Modelling of Viscoelastic Surfactants: Towards NLO Response and Novel Physical Insights through Bridging Acceptor2DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties83Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells79Theoretical Investigation of Jack-in-the-Box Electro-Optical Compounds: In-Silico Design of Mixed-Argon Benzonitriles Towards the Template of Clusters1Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds40High-throughput calculations and experimental insights towards the development of potent thiazoline based functional materials7Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex80Synthesis, characterization and DFT calculated properties of electron-rich hydrazinylthiazoles: Experimental and computational synergy43Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation90Novel W-Shaped Oxygen Heterocycle-Fused Fluorene-Based Non-Fullerene Acceptors: First Theoretical Framework for Designing Environment-Friendly Organic Solar Cells91Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives74Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration25Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds93Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells72Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells4Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells15Influence of acceptor tethering on the performance of nonlinear optical properties for pyrene-based materials with A-π-D-π-D architecture55Novel Star‐Shaped Benzotriindole‐Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High‐Performance Organic Solar Cells28Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis19Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates4An unexpected single crystal structure of nickel(II) complex: Spectral, DFT, NLO, magnetic and molecular docking studies28Nonfullerene Near-Infrared Sensitive Acceptors “Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core” for Organic Solar Cell Applications: In Silico Molecular Engineering11All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations78Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study61Photovoltaic properties of hole transport materials for organic solar cell (OSC) applications: physiochemical insight and in silico designing6Evaluating Zn‐Porphyrin‐Based Near‐IR‐Sensitive Non‐Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells11Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells18Synthesis, spectroscopic characterization, density functional theory study, antimicrobial and antioxidant activities of curcumin and alanine-curcumin Schiff base9Synthesis, spectroscopic, optical, thermal and mechanical characterization of nonlinear proline oxalate single-crystals7Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study15Chromate ions chemisorption over the exterior surface of pristine boron nitride (B12N12) nanocage: A computational study10Spectroscopic characterization, molecular docking and machine learning studies of sulphur containing hydrazide derivatives8A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties29In Silico modeling and exploration of new acceptor molecules with enhanced power conversion efficiency for high-performance organic solar cell applications8Anthracene-bridged sensitizers for environmentally compatible dye-sensitized solar cells: In silico modelling and prediction6Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspective10First theoretical engineering of robust C-C single bond-based acceptor materials for efficient organic photovoltaics1A computational study of ZnFeX2 (X = S, Se, Te) Nano-clusters having photovoltaic applications4Surface Functionalization of Sulflower with Superhalogens Doping to Achieve Robustly Large Nonlinear Optical Response: Interactive Design Computation of New NLO Materials for Modern Electro-Optic Applications21Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach9Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials6D-π-A push-pull chromophores based on N,N-Diethylaniline as a donor for NLO applications: Effects of structural modification of π-linkers28Exploring novel naphthalene-fused octacyclic core-based non-fullerene acceptor materials with augmented optoelectronic attributes for stable and efficient solar cells5Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells6DFT molecular simulations for static, dynamic and solvent-dependent nonlinear optical properties of triphenylamine-carbazole-based organic dyes with D-D-A framework12Impact of π-Linkers Modifications on Tuning Nonlinear Optical Amplitudes of Pyridoquinazolinone-Based Aromatic Dyes: A Rational Entry to Novel D-π-A NLO Materials16Exploration of photovoltaic properties towards efficient organic solar cells for Thieno[3,2-b]thiophene fused naphthalene core based acceptor derivatives11First principles study of nonlinear optical, electronic properties and absorption spectra of some anti-HIV drugs: a comparative approach8Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study6Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds in chloroform solvent: A DFT approach25Hybrid functional materials and their applications2Designing Potential Anti-Alzheimer's Agents: Template Synthesis, Structural and Theoretical Studies, and Biological Evaluation of a Nickel(Ii) Complex with an N4-Tetradentate 1,2,4-Triazole-Derived Ligand0Synergistic charge-transfer dynamics of novel pyridoquinazolindone-containing triphenylamine-based push–pull chromophores: from structural optimization to performance metrics in photovoltaic solar cells and static, dynamic, solvent-dependent nonlinear optical response applications24Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[ c ][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells7Exploration of key electronic properties and optical nonlinearity of diamine based Schiff bases: Spectroscopic characterization and DFT study15Theoretical designing of 9,9'-dicarbazole-based dye via end-group modification for indoor DSSC applications16Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds5Enhancing the photovoltaic properties of phenothiazine-based chromophores via structural integration of selenophene analogues1Synthesis, 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 agent2Investigation on the effect of complex formation on prominent high static/dynamic first and second hyperpolarizability of Co(II) complex including 4-chloro-Pyridine-2-Carboxylic acid15Synthesis and Optical and Nonlinear Optical Properties of Linear and Two-Dimensional Charge Transfer Chromophores Based on Polyoxometalates8Enhanced Mobility of Electrons Via the Peripheral and Spacer Moieties into Perylene Diimide-Based Compounds Lead to Promising Photovoltaic Properties: Perovskite Solar Cells0Optimizing hole transport efficiency in perovskite solar cells by structural modeling of 1,4-dihydropyrrolo[3,2- b ]pyrroles with various donors: a DFT approach2Molecular Tailoring by Furan and Thiophene Heterocycles to Optimize Nonlinear Optical and Photovoltaic Efficiency5Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach0Perfluorobiphenyl-Based Fluorescent Dyes and NLO-Phoric Systems: Unveiling Charge Transfer Dynamics and Nonlinear Optical Properties for Advanced Electro-Optic Applications3Exploring the Nonlinear Optical Properties of Difluorobenzyl Derivatives: Synthesis and DFT Analysis0Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency5Solvent effect and intensity dependence on NLO behaviour of thiazole-furan chromophores: An optical limiting application2Synergistic alteration of end-capped groups into central core fused perylene-based materials to boost their photovoltaic properties0Enhanced Mobility of Electrons via the Peripheral and Spacer Moieties Into Perylene Diimide‐Based Compounds Lead to Promising Photovoltaic Properties: A DFT/TD‐DFT Insight1Key Electronic, Optical Nonlinearity and Structural Insights Into Brominated Spiropyrrolidines: A Combined SC‐XRD and DFT Study0Evaluation of Electronic, Optoelectronic, and Nonlinear Optical Responses in Functionalized Pyrazine Chromophores: A Density Functional Theory Study1Structural, spectroscopic, computational, molecular docking and NLO analysis of a novel 1,3,4-oxadiazole1A novel pentanuclear cobalt (II)-thiocyanate coordination complex: From NLO responsiveness to in vitro anticancer and anti-alzheimer potential0Synthesis, DFT Characterization and In Silico Evaluation of 1-(4-Methylpiperazin-1-yl-methyl)-3-benzyl-4-(4-hydroxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (MBHT)0

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  1. Effect of π-conjugation spacer (CC) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study

    Computational and Theoretical Chemistry · 2012-06-20

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  2. Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30–Polyoxometalate

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  3. Quantum Mechanical Design of Efficient Second-Order Nonlinear Optical Materials Based on Heteroaromatic Imido-Substituted Hexamolybdates: First Theoretical Framework of POM-Based Heterocyclic Aromatic Rings

    Inorganic Chemistry · 2012-10-17

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  4. Hydrothermal syntheses and crystal structures of two novel inorganic–organic hybrid compounds based on saturated α-Keggin phosphomolybdate clusters

    Inorganic Chemistry Communications · 2013-03-29

    Ju-Kun Hu, Xiao‐Yang Yu, Yu‐Hui Luo, Xiaofang Wang, Feng-Xia Yue, Hong Zhang

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  5. Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

    Canadian Journal of Chemistry · 2013-09-20

    Muhammad Ramzan Saeed Ashraf Janjua, Asif Mahmood, Farooq Ahmad

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  6. Prediction of second-order nonlinear optical properties of Wells–Dawson polyoxometalate derivatives [X–C(CH 2 O) 3 P 2 M′ 3 M 15 O 59 ] 6− (X = NO 2 , NH 2 , and CH 3 , M′ = V and Nb, M = W and Mo)

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  7. Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands: First theoretical framework

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  8. Synthesis, characterization of novel cyclohexenone derivatives and computation of their optical response

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  9. The NLO properties of hybrid materials based on molybdate/hexamolybdate derivatives: A theoretical perspective for electro-optic modulation

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  10. Hybrid Gel Electrolytes Derived from Keggin-Type Polyoxometalates and Imidazolium-Based Ionic Liquid with Enhanced Electrochemical Stability and Fast Ionic Conductivity

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  11. Solvent-Dependent Non-Linear Optical Properties of 5,5'-Disubstituted-2,2'-bipyridine Complexes of Ruthenium(ii): A Quantum Chemical Perspective

    Australian Journal of Chemistry · 2015-04-12

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  12. Multidecker Sandwich Cluster VnBenn+1 (n = 1, 2, 3, 4) as a Polarizable Bridge for Designing 1D Second-Order NLO Chromophore: Metal−π Sandwich Multilayer Structure as a Particular Charge-Transfer Axis for Constructing Multidimensional NLO Molecules

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  13. First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds

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  14. Synthesis, spectroscopic characterization, and computed optical analysis of green fluorescent cyclohexenone derivatives

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  15. Chiral polyoxomolybdate-based hybrid compounds obtained by spontaneous resolution: syntheses, structures and non-linear optical properties

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  16. Donor–acceptor organo-imido polyoxometalates: high transparency, high activity redox-active NLO chromophores

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  17. Second-Order Nonlinear Optical Susceptibilities of Metal–Organic Frameworks Using a Combined Local Field Theory/Charge Embedding Electrostatic Scheme

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  18. Second-Order Nonlinear Optical Properties of Carboranylated Square-Planar Pt(II) Zwitterionic Complexes: One-/Two-Dimensional Difference and Substituent Effect

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  19. Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives

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  20. Nonlinear optical response of a series of small molecules: quantum modification of π-spacer and acceptor

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  21. Organoimido-Polyoxometalate Nonlinear Optical Chromophores: A Structural, Spectroscopic, and Computational Study

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  22. Synthesis and XRD, FT-IR vibrational, UV–vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis

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  23. First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers

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  24. A combined experimental and computational study of 3-bromo-5-(2,5-difluorophenyl) pyridine and 3,5-bis(naphthalen-1-yl)pyridine: Insight into the synthesis, spectroscopic, single crystal XRD, electronic, nonlinear optical and biological properties

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  25. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide

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  26. Computational studies of the nonlinear optical properties of organometallic complexes

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  27. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses

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  28. Tuning the electronic structure of organic–inorganic hybrid polyoxometalates: The crucial role of the covalent linkage

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  29. Structure–Property Relationship and Systematic Study of a Series of Terpyridine Based Nonlinear Optical Compounds: DFT Computation of Interactive Design

    Journal of Cluster Science · 2018-09-28

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  30. Synthesis, crystal structure analysis, spectral IR, UV–Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives: Interplay of experimental and DFT study

    Journal of Saudi Chemical Society · 2018-10-10

    Muhammad Khalid, Malik Aman Ullah, Muhammad Adeel, Muhammad Usman Khan, Muhammad Nawaz Tahir, Ataualpa Albert Carmo Braga

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  31. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: A DFT refine experimental study

    Inorganica Chimica Acta · 2018-10-20

    Rifat Jawaria, Mazhar Hussain, Muhammad Khalid, Muhammad Usman Khan, Muhammad Nawaz Tahir, Muhammad Moazzam Naseer, Ataualpa Albert Carmo Braga, Zahid Shafiq

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  32. Structural Properties and Nonlinear Optical Responses of Halogenated Compounds: A DFT Investigation on Molecular Modelling

    Open Chemistry · 2018-10-22

    Muhammad Ramzan Saeed Ashraf Janjua

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  33. Synthèse de polyoxométallates hybrides et étude de leurs propriétés en biologie et en optique

    Unknown journal · 2018-11-05

    Amandine Boulmier

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  34. Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5-trihydroxybenzoate -methanol (DETM)

    Journal of Molecular Structure · 2018-11-27

    Muhammad Nawaz Tahir, Shafaat Hussain Mirza, Muhammad Khalid, Akbar Ali, Muhammad Usman Khan, Ataualpa Albert Carmo Braga

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  35. Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells

    RSC Advances · 2019-01-01

    Muhammad Usman Khan, Javed Iqbal M, Muhammad Khalid, Riaz Hussain, Ataualpa Albert Carmo Braga, Munawar Hussain, Shabbir Muhammad

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

    Journal of Cluster Science · 2019-01-17

    Muhammad Usman Khan, Muhammad Ibrahim, Muhammad Khalid, Ataualpa Albert Carmo Braga, Sarfraz Ahmed, Ayesha Sultan

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  37. Quantum chemical designing of indolo[3,2,1-jk]carbazole-based dyes for highly efficient nonlinear optical properties

    Chemical Physics Letters · 2019-02-07

    Muhammad Usman Khan, Muhammad Ibrahim, Muhammad Khalid, Saba Jamil, Abdulaziz A. Al‐Saadi, Muhammad Ramzan Saeed Ashraf Janjua

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  38. Density Functional Theory Predictions of the Nonlinear Optical (NLO) Properties in Triphenylamine based α-Cyanocinnamic Acid Compounds: Effect of Fluorine on NLO Response

    Journal of the Mexican Chemical Society · 2019-03-05

    Muhammad Ramzan Saeed Ashraf Janjua

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  39. Synthesis, spectroscopic, SC-XRD characterizations and DFT based studies of ethyl2-(substituted-(2-benzylidenehydrazinyl))thiazole-4-carboxylate derivatives

    Journal of Molecular Structure · 2019-03-25

    Muhammad Haroon, Muhammad Khalid, Tashfeen Akhtar, Muhammad Nawaz Tahir, Muhammad Usman Khan, Muhammad Hamzah Saleem, Rifat Jawaria

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  40. Structural and photophysical studies of triphenylamine-based nonlinear optical dyes: effects of π-linker moieties on the D-π-A structure

    Comptes Rendus Chimie · 2019-05-01

    Mohamed Bourass, Aziz El Alamy, Mohammed Bouachrıne

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  41. Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations

    Molecules · 2019-06-02

    Muhammad Khalid, Riaz Hussain, Ajaz Hussain, Bakhat Ali, Farrukh Jaleel, Muhammad Imran, Mohammed Ali Assiri, Muhammad Usman Khan, Saeed Ahmed, Saba Abid, Sadia Haq, Kaynat Saleem, Shumaila Majeed, Chaudhary Jahrukh Tariq

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  42. Theoretical Assessment of the Second-Order Nonlinear Optical Responses of Lindqvist-Type Organoimido Polyoxometalates

    Inorganic Chemistry · 2019-08-07

    Emna Rtibi, Manef Abderrabba, Sameh Ayadi, Benoît R. Champagne

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  43. Synthesis, XRD, spectral (IR, UV–Vis, NMR) characterization and quantum chemical exploration of benzoimidazole‐based hydrazones: A synergistic experimental‐computational analysis

    Applied Organometallic Chemistry · 2019-08-19

    Muhammad Rafiq, Muhammad Khalid, Muhammad Nawaz Tahir, Muhammad Umair Ahmad, Muhammad Usman Khan, Muhammad Moazzam Naseer, Ataualpa Albert Carmo Braga, Shabbir Muhammad, Zahid Shafiq

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  44. Efficient Synthesis by Mono‐Carboxy Methylation of 4,4′‐Biphenol, X‐ray Diffraction, Spectroscopic Characterization and Computational Study of the Crystal Packing of Ethyl 2‐((4′‐hydroxy‐[1,1′‐biphenyl]‐4‐yl)oxy)acetate

    ChemistrySelect · 2019-08-26

    Burhan Khan, Muhammad Khalid, Muhammad Raza Shah, Muhammad Nawaz Tahir, Muhammad Usman Khan, Akbar Ali, Shabbir Muhammad

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  45. Synthetic, spectroscopic, SC-XRD and nonlinear optical analysis of potent hydrazide derivatives: A comparative experimental and DFT/TD-DFT exploration

    Journal of Molecular Structure · 2019-09-27

    Burhan Khan, Muhammad Khalid, Muhammad Raza Shah, Muhammad Nawaz Tahir, Hafiz Muhammad Asif, H. A. Rahnamaye Aliabad, Ajaz Hussain

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  46. Structural parameters, electronic, linear and nonlinear optical exploration of thiopyrimidine derivatives: A comparison between DFT/TDDFT and experimental study

    Journal of Molecular Structure · 2019-10-07

    Ajaz Hussain, Muhammad Usman Khan, Muhammad Ibrahim, Muhammad Khalid, Akbar Ali, Shafqat Hussain, Muhammad Hamzah Saleem, Naseeb Ahmad, Shabbir Muhammad, Abdullah Godran Al-Sehemi, Ayesha Sultan

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  47. Synthesis, crystal structure, spectroscopic, electronic and nonlinear optical properties of potent thiazole based derivatives: Joint experimental and computational insight

    Journal of Molecular Structure · 2019-11-04

    Muhammad Haroon, Muhammad Khalid, Tashfeen Akhtar, Muhammad Nawaz Tahir, Muhammad Usman Khan, Shabbir Muhammad, Abdullah Godran Al-Sehemi, Shahid Hameed

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  48. Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies

    Journal of Molecular Structure · 2019-11-20

    Sobia Tariq, Abdul Rauf Raza, Muhammad Khalid, Syeda Laila Rubab, Muhammad Usman Khan, Akbar Ali, Muhammad Nawaz Tahir, Ataualpa Albert Carmo Braga

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  49. 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

    RSC Advances · 2020-01-01

    Muhammad Khalid, Akbar Ali, Rifat Jawaria, Muhammad Adnan Asghar, Sumreen Asim, Muhammad Usman Khan, Riaz Hussain, Muhammad Fayyaz ur Rehman, Christopher J. Ennis, Muhammad Safwan Akram

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  50. A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2020-01-02

    Abdul Rauf Raza, Bushra Nisar, Muhammad Khalid, Humaira Yasmeen Gondal, Muhammad Usman Khan, Sara Figueirêdo de Alcântara Morais, Muhammad Nawaz Tahir, Ataualpa Albert Carmo Braga

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