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RESEARCH PAPER · Journal of Cluster Science · 2019

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

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

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Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant HyperpolarizabilitiesOriginalDesigning triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells169Synthesis, spectroscopic, SC-XRD characterizations and DFT based studies of ethyl2-(substituted-(2-benzylidenehydrazinyl))thiazole-4-carboxylate derivatives71Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations83Synthetic, 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 study92Dynamic Polarizability and Higher-Order Electric Properties of Fluorene, Carbazole, and Dibenzofuran6Synthesis, 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 studies69Facile synthesis, crystal growth, characterization and computational study of new pyridine‐based halogenated hydrazones: Unveiling the stabilization behavior in terms of noncovalent interactions44First 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 derivatives222Theoretical study on functionalized acrylonitrile compounds with a large second-order nonlinear optical response18A 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 Approach77Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells168Efficient Synthesis, SC-XRD, and Theoretical Studies of O -Benzenesulfonylated Pyrimidines: Role of Noncovalent Interaction Influence in Their Supramolecular Network89Uncovering Structure–Property Relationships in Push–Pull Chromophores: A Promising Route to Large Hyperpolarizability and Two-Photon Absorption47Synthesis, 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 acid10Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells116Molecular engineering of A–D–C–D–A configured small molecular acceptors (SMAs) with promising photovoltaic properties for high-efficiency fullerene-free organic solar cells128Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells112Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells148Designing 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 Analysis68Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells123Computational study on the optical and NLO properties of donor–acceptor interaction molecules containing a triazolobenzothiadiazole or benzothiadiazole central acceptor core8The role of twisting in driving excited-state symmetry breaking and enhanced two-photon absorption in quadrupolar cationic pyridinium derivatives18In Silico Modelling of Viscoelastic Surfactants: Towards NLO Response and Novel Physical Insights through Bridging Acceptor2Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells79Electronic structure and first hyperpolarizability of triple helicene compounds11Theoretical Investigation of Jack-in-the-Box Electro-Optical Compounds: In-Silico Design of Mixed-Argon Benzonitriles Towards the Template of Clusters1First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface3Review of NLOphoric azo dyes – Developments in hyperpolarizabilities in last two decades89Key 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) complex80NLO potential exploration for D–π–A heterocyclic organic compounds by incorporation of various π-linkers and acceptor units129Synthesis, 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 Cells91Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study15A Simple Effective SCF Method for Computing Optical Gaps in Organic Chromophores7Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties85An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight42Theoretical 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 Exploration25Antibacterial metal complexes of o‐sulfamoylbenzoic acid: Synthesis, characterization, and DFT study51Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds93Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells48Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells72Directedorthoand Remote Metalation–Suzuki–Miyaura Cross Coupling Route to Azafluorenol Core Liquid Crystals3Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells4An insight into the photophysical and nonlinear optical properties of novel 1,3,4-oxadizole based donor-acceptor systems8Novel 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 analysis19Experimental and theoretical investigation on the nonlinear optical properties of LDS 821 dye in different solvents and DNA3Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study74Influence of Peripheral Modification of Electron Acceptors in Nonfullerene (O-IDTBR1)-Based Derivatives on Nonlinear Optical Response: DFT/TDDFT Study42Nonfullerene Near-Infrared Sensitive Acceptors “Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core” for Organic Solar Cell Applications: In Silico Molecular Engineering11Investigation on the growth, structural, vibrational, SHG behaviour and DFT studies of imidazolium hydrogen succinate single crystal11Linear and nonlinear optical properties of 1-(2-methoxyphenyl)-3-(4-chlorophenyl) triazene2Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties25Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study61Deciphering 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 Materials49Synthetic approach to achieve halo imine units: Solid-state assembly, DFT based electronic and non linear optical behavior28Synthesis and photophysical properties of 2-aryl-4-(morpholin-4-yl)quinazoline chromophores: The effect of π-linker moiety20Photovoltaic 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 Cells11Synthesized thiazole-based hydrazides and their spectral characterization along with biological studies: Promising quantum chemical insights17Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells18Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT study39Designing Superalkali Metals-Doped Sumanene-Based Highly Efficient Nonlinear Optical Materials for Cutting-Edge Optoelectronic Applications6Facile synthesis and photodetection characteristics of new pyrrolo[2,3-b]pyrrole-based metal-free organic dyes containing phenols as the potential candidates towards energy conversion18First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores54Synthesis, characterization and exploration of photovoltaic behavior of hydrazide based scaffolds: a concise experimental and DFT study17A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties29Exploration of photovoltaic behavior of fused triphenylamine moiety as core donor with modified acceptors: Star-shaped D- π -A conjugated systems9Synthesis of pyridine and furan based arylated ketones through palladium catalyst with DFT study of their static and frequency dependent NLO response6First theoretical framework of superalkali metals [M3X(M = Li, Na, k; X = O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials for optoelectronic applications34Efficient Synthesis, Spectroscopic Characterization, and Nonlinear Optical Properties of Novel Salicylaldehyde-Based Thiosemicarbazones: Experimental and Theoretical Studies37The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex8A computational study of ZnFeX2 (X = S, Se, Te) Nano-clusters having photovoltaic applications4Spectroscopic characterization and quantum-chemical analysis of hydrazinyl thiazol-4(5H)-one functionalized materials to predict their key electronic and non-linear optical behavior5Synthesis and spectral investigation of novel 4-aryl-5-(aryldiazenyl)thiazole dyes festooned with fluorene moiety: Experimental and theoretical insight2Computer aided design and evaluation of benzothiadiazole based non-fullerene acceptors for organic solar cells applications15The Effects of Conjugated Fused Ring System: An Investigation of Electronic, Nonlinear Optical, X-Ray Structural Properties and Computational Studies on Chalcone Derivatives15Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal7Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene13Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study29D-π-A push-pull chromophores based on N,N-Diethylaniline as a donor for NLO applications: Effects of structural modification of π-linkers28Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study9Exploring 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 cells6Computational study of Be, Mg and Ca decorated Si12B12 nanocages with proficient nonlinear optical properties0Metameric Brooker's versus Reichardt's zwitterions: Conformational metamorphosis on optoelectronic properties, using coupled‐perturbed and finite field theories5Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach5Impact of π-Linkers Modifications on Tuning Nonlinear Optical Amplitudes of Pyridoquinazolinone-Based Aromatic Dyes: A Rational Entry to Novel D-π-A NLO Materials16First principles study of nonlinear optical, electronic properties and absorption spectra of some anti-HIV drugs: a comparative approach8High-throughput virtual screening of organic second-order nonlinear optical chromophores within the donor–π-bridge–acceptor framework12Structural tailoring via end-capped acceptors of thiophene-based C-shaped non-fullerene compounds with A-π-A backbone for the exploration of photovoltaic response11Influence of benzothiophene acceptor moieties on the non-linear optical properties of pyreno-based chromophores: first-principles DFT framework12Enhanced optoelectronic properties with aromatic bridges: A computational study on N ‐methyl pyridinium and phenolate types of push‐pull zwitterions7Synthesis, Characterizations, Hirshfeld Surface Analysis, DFT, and NLO Study of a Schiff Base Derived from Trifluoromethyl Amine35Exploring the Sensing Potential of g-C 3 N 4 versus Li/g-C 3 N 4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study6Experimental and DFT Investigation of 6‐arylated‐pyridin‐3‐yl methanol Derivatives2Acceptor tuned effect on the D-π-A-based organic efficient sensitizers for optoelectronic properties using quantum chemical study12Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach38Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[ c ][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells7Theoretical insights into metal-free oligothiophene-centered dye with A–D–A framework via end group modification for DSSCs27Not fully twisted, not fully planar, but intermediate torsions for ideal chromophore design: A computational study on p‐phenylene bridged pyridinium phenolate betaines4Evaluating metal-free pyrene-centered donor dye via terminal group to enhance PCE of organic solar cells: A DFT approach34Theoretical designing of 9,9'-dicarbazole-based dye via end-group modification for indoor DSSC applications16A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties10Role of alkyl chain length on aggregation enhanced two-photon absorption and thermal diffusivity of Carbazole-Barbituric acid D-π-A systems6Synthesis, thermodynamic and spectroscopic study of violurate salt1Exploring the optical properties of novel N-benzylated thiazoles based chromophores: Spectroscopic insights and computational analysis7Influence of nitrogen exchange in the core-shell structure of naphthalenediimide molecules on the advancement of quantum electronic properties27Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells1Photovoltaic response promoted via intramolecular charge transfer in triphenylpyridine core with small acceptors: A DFT/TD-DFT study18A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems10Exploring Coordination Compounds of a New Cyclopentanone-Based Mannich Ligand: Synthesis, Characterisation, Dft Calculations, Antimicrobial Activity and Molecular Docking Analysis0Exploring key electronic and non-linear optical amplitute with bilateral intramolecular charge transfer into thieno[3,2- b ]thiophene-based compounds: a DFT approach3Development of highly efficient nonlinear optical materials based on alkali and superalkali metals-doped Li12F12 nanocages for advanced electro-optic applications4Formulation-dependent optical properties of hybrid sol-gel glasses containing diphenylamine–fluorene–benzothiazole dyes1Synthesis and Nonlinear Optical Studies of a New Azo Compound Derived from 4-Amino-2,3-Dimethyl-1-Phenyl-3-Pyrazol-5-One6In-depth theoretical study on the impact of transition metals incorporation into the cavities of porphyrins considered conjugated bridges in NLO-active push–pull molecules: analysis by DFT, NBO, and TD–DFT8Study of DFT, Synthesis, and Nonlinear Optical Properties of a Schiff Base Compound4Synthesis, Computational and Anti-cancer Activity Studies of New 5-substituted tetrazole-1-yl Acetamides1Synthesis, Structural Characterization, Hirshfeld Surface Analysis, and Evaluation of Nonlinear Optical Properties of Novel Cocrystal of Acridine with 2,4-Dihydroxybenzaldehyde4Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach0DFT investigation on electronic properties of the first principle three models of titanium-zirconium nanoclusters doped with two molecules of gallium-arsenic1Structural, optical and electrical characterization of L-alanine doped KDP crystal for NLO application: An experimental and quantum computational study3Unlocking the potential of Indolo-Carbazole Derivatives: first-principles insights into charge injection and optical switching applications7DFT exploration of the solvent-dependent electronic and nonlinear optical properties of naphthyridine-stilbene dyads1Elucidating the impact of photo-isomeric dithienylcyclopentene-based molecular switches for efficient nonlinear optics2New fluorene derivatives as electronic-organic compounds: Synthesis, third harmonic generation, and computational approach1Solvent effect and intensity dependence on NLO behaviour of thiazole-furan chromophores: An optical limiting application2Solvent-dependent electronic, photophysical and nonlinear optical properties of azulene-based push-pull chromophores: A DFT approach3Exploring Second-Order Nonlinear Optical Performance in Oxyquinolinium 3-carboxypropanoate: A Combined Experimental and DFT Study1Synthesis, spectroscopic and single-crystal analysis, and DFT studies of N₂O₂ diamine coordination complexes: solvent-driven geometry switching and NLO properties3Strategic modulation of heterocyclic donors in binaphthyl acrylonitrile-based hole transport materials for perovskite solar cells: a DFT and machine learning investigation0Molecular structural and optoelectronic properties of damnacanthal derivatives: a DFT, TD-DFT, and docking approach0

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  1. 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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  2. 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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  3. 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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  4. 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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  5. 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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  6. Dynamic Polarizability and Higher-Order Electric Properties of Fluorene, Carbazole, and Dibenzofuran

    The Journal of Physical Chemistry A · 2019-10-17

    Grzegorz Skrzyński, Klaudia Radula‐Janik, Teobald Kupka, Tadeusz Pluta

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  7. 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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  8. 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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  9. Facile synthesis, crystal growth, characterization and computational study of new pyridine‐based halogenated hydrazones: Unveiling the stabilization behavior in terms of noncovalent interactions

    Applied Organometallic Chemistry · 2019-12-16

    Akbar Ali, Muhammad Khalid, Saba Abid, Javed Iqbal M, Muhammad Nawaz Tahir, Abdul Rauf Raza, Julio Zukerman-Schpector, Márcio W. Paixão

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  10. 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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  11. Theoretical study on functionalized acrylonitrile compounds with a large second-order nonlinear optical response

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    Lijing Gong, Cheng Ma, Tie-Jun Liu, Jinkai Lv, Xianchao Xun

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  12. 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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  13. Spectroscopic and DFT/TDDFT insights of the novel phosphonate imine compounds

    Journal of Molecular Structure · 2020-02-05

    Akbar Ali, Muhammad Khalid, Kelly P. Marrugo, Ghulam Mustafa Kamal, Muhammad Hamzah Saleem, Muhammad Usman Khan, Odette Concepción, Alexander F. de la Torre

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  14. Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method

    Journal of Cluster Science · 2020-03-27

    Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Usman Khan, Muhammad Khalid, Nisar Ullah, Rajendra Kalgaonkar, Khalid R. Alnoaimi, Nour Baqader, Saba Jamil

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  15. Enhancement in Photovoltaic Properties of N , N ‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells

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    Riaz Hussain, Muhammad Usman Khan, Muhammad Yasir Mehboob, Muhammad Khalid, Javed Iqbal M, Khurshid Ayub, Muhammad Adnan, Mahmood Ahmed, Kainat Atiq, Khalid Mahmood

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  16. Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells

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  17. Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach

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  18. Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells

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  19. Efficient Synthesis, SC-XRD, and Theoretical Studies of O -Benzenesulfonylated Pyrimidines: Role of Noncovalent Interaction Influence in Their Supramolecular Network

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  20. Uncovering Structure–Property Relationships in Push–Pull Chromophores: A Promising Route to Large Hyperpolarizability and Two-Photon Absorption

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  21. Synthesis, 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 acid

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  22. Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells

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  23. Molecular engineering of A–D–C–D–A configured small molecular acceptors (SMAs) with promising photovoltaic properties for high-efficiency fullerene-free organic solar cells

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  24. Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

    Journal of Physical Organic Chemistry · 2020-08-12

    Muhammad Usman Khan, Muhammad Yasir Mehboob, Riaz Hussain, Rafia Fatima, Muhammad Suleman Tahir, Muhammad Khalid, Ataualpa Albert Carmo Braga

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  25. Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2020-08-22

    Muhammad Yasir Mehboob, Muhammad Usman Khan, Riaz Hussain, Riaz Hussain, Riaz Hussain, Riaz Hussain, Khurshid Ayub, Abdul Sattar, Muhammad Ahmad, Zobia Irshad, Saira, Muhammad Adnan

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  26. Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells

    ACS Omega · 2020-09-02

    Muhammad Usman Khan, Muhammad Khalid, Muhammad Nadeem Arshad, Muhammad Naeem Khan, Muhammad Usman, Akbar Ali, Saifullah Bullo

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  27. In Silico Modeling of New “Y-Series”-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells

    ACS Omega · 2020-09-08

    Muhammad Usman Khan, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Zahid Shafiq, Muhammad Aslam, Abdulaziz A. Al‐Saadi, Saba Jamil, Muhammad Ramzan Saeed Ashraf Janjua

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  28. First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2020-09-12

    Muhammad Usman Khan, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Muhammad Ali Ehsan, Abdul Rehman, Muhammad Ramzan Saeed Ashraf Janjua

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  29. Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV–Vis) Characterization, and Quantum Chemical Analysis

    ACS Omega · 2020-11-10

    Rabia Basri, Muhammad Khalid, Zahid Shafiq, Muhammad Suleman Tahir, Muhammad Usman Khan, Muhammad Nawaz Tahir, Muhammad Moazzam Naseer, Ataualpa Albert Carmo Braga

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  30. Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells

    Journal of Materials Science · 2020-11-23

    Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Usman Khan, Muhammad Khalid, Zobia Irshad, Rafia Fatima, Abida Anwar, Saba Nawab, Muhammad Adnan

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  31. Computational study on the optical and NLO properties of donor–acceptor interaction molecules containing a triazolobenzothiadiazole or benzothiadiazole central acceptor core

    New Journal of Chemistry · 2021-01-01

    Lijing Gong, Xiangyu Zhang, Cheng Ma

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  32. The role of twisting in driving excited-state symmetry breaking and enhanced two-photon absorption in quadrupolar cationic pyridinium derivatives

    Physical Chemistry Chemical Physics · 2021-01-01

    Alessio Cesaretti, Anna Spalletti, Fausto Elisei, Paolo Foggi, Raimondo Germani, Cosimo G. Fortuna, Benedetta Carlotti

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

    Journal of Cluster Science · 2021-01-24

    Muhammad Ramzan Saeed Ashraf Janjua, Rashid Mahmood, Muhammad Hamza Haroon, Farooq Anwar, Muhammad Usman Khan, Nisar Ullah

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  34. Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells

    Journal of Physical Organic Chemistry · 2021-03-16

    Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Usman Khan, Muhammad Adnan, Muhammad Ali Ehsan, Abdul Rehman, Muhammad Ramzan Saeed Ashraf Janjua

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  35. Electronic structure and first hyperpolarizability of triple helicene compounds

    Journal of Molecular Structure · 2021-03-23

    Lijing Gong, Cheng Ma, Jinkai Lv, Huan Mei Guo, Guobin Zhao

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  36. Theoretical Investigation of Jack-in-the-Box Electro-Optical Compounds: In-Silico Design of Mixed-Argon Benzonitriles Towards the Template of Clusters

    Journal of Cluster Science · 2021-03-28

    Nargis Sultana, Muhammad Ilyas Tariq, Urooj Siddique, Maria Farooq, Muhammad Usman Khan, Saba Jamil, Muhammad Ramzan Saeed Ashraf Janjua

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  37. First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface

    Surface Science · 2021-04-11

    Fenning Zhao, Hongtao Xue, Cheng‐Dong Wei, Li Zhou, Fuling Tang

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  38. Review of NLOphoric azo dyes – Developments in hyperpolarizabilities in last two decades

    Dyes and Pigments · 2021-04-18

    Chaitannya W. Ghanavatkar, Virendra R. Mishra, Nagaiyan Sekar

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  39. Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds

    Molecules · 2021-05-07

    Bakhat Ali, Muhammad Khalid, Sumreen Asim, Muhammad Usman Khan, Zahid Iqbal, Ajaz Hussain, Riaz Hussain, Sarfraz Ahmed, Akbar Ali, Amjad Hussain, Muhammad Imran, Mohammed Ali Assiri, Muhammad Fayyaz ur Rehman, Chenxi Wang, Changrui Lu

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  40. High-throughput calculations and experimental insights towards the development of potent thiazoline based functional materials

    Materials Today Communications · 2021-05-27

    Muhammad Hamza Haroon, Muhammad Khalid, Zahid Shafiq, Muhammad Usman Khan, Muhammad Ramzan Saeed Ashraf Janjua

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  41. Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2021-06-11

    Necmi Dege, Özgen Özge, Davut Avcı, Adi̇l Başoğlu, Fatih Sönmez, M. Yaman, Ömer Tamer, Yusuf Atalay, Belma Zengin Kurt

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

    Arabian Journal of Chemistry · 2021-06-30

    Muhammad Khalid, Muhammad Usman Khan, Iqra Shafiq, Riaz Hussain, Khalid Mahmood, Ajaz Hussain, Ajaz Hussain, Rifat Jawaria, Amjad Hussain, Amjad Hussain, Muhammad Imran, Mohammed Ali Assiri, Akbar Ali, Muhammad Fayyaz ur Rehman, Keyu Sun, Yuzhen Li

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  43. Synthesis, characterization and DFT calculated properties of electron-rich hydrazinylthiazoles: Experimental and computational synergy

    Journal of Molecular Structure · 2021-07-07

    Hasnain Mehmood, Muhammad Khalid, Muhammad Haroon, Tashfeen Akhtar, Muhammad Haroon Ashfaq, Muhammad Nawaz Tahir, Muhammad Usman Khan, Muhammad Imran, Ataualpa Albert Carmo Braga, Simon Woodward

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

    Journal of Saudi Chemical Society · 2021-07-10

    Muhammad Khalid, Iqra Shafiq, Meiying Zhu, Muhammad Usman Khan, Zahid Shafiq, Javed Iqbal M, Mohammed Mujahid Alam, Ataualpa Albert Carmo Braga, Muhammad Imran

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  45. Novel W-Shaped Oxygen Heterocycle-Fused Fluorene-Based Non-Fullerene Acceptors: First Theoretical Framework for Designing Environment-Friendly Organic Solar Cells

    Energy & Fuels · 2021-07-12

    Muhammad Usman Khan, Muhammad Khalid, Riaz Hussain, Ali Umar, Muhammad Yasir Mehboob, Zahid Shafiq, Muhammad Imran, Ahmad Irfan

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  46. Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study

    Journal of Molecular Modeling · 2021-07-23

    Garima Chanana, Kriti Batra

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  47. A Simple Effective SCF Method for Computing Optical Gaps in Organic Chromophores

    Chemistry - An Asian Journal · 2021-07-31

    Raj Roy, Abhisek Ghosal, Amlan K. Roy

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  48. Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties

    Royal Society Open Science · 2021-08-01

    Muhammad Khalid, Muhammad Usman Khan, Iqra Shafiq, Riaz Hussain, Akbar Ali, Muhammad Imran, Ataualpa Albert Carmo Braga, Muhammad Fayyaz ur Rehman, Muhammad Safwan Akram

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  49. An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight

    Computational and Theoretical Chemistry · 2021-08-25

    Rabia Nazir, Junaid Yaqoob, Muhammad Usman Khan, Mazhar Amjad Gilani, Muhammad Usman Alvi, Riaz Hussain, Ghulam Mustafa, Mohammed Mujahid Alam, Muhammad Imran

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

    Journal of Saudi Chemical Society · 2021-09-01

    Muhammad Usman Khan, Muhammad Khalid, Iqra Shafiq, Rasheed Ahmad Khera, Zahid Shafiq, Rifat Jawaria, Muhammad Shafiq, Mohammed Mujahid Alam, Ataualpa Albert Carmo Braga, Muhammad Imran, Fariha Kanwal, Zhengjie Xu, Changrui Lu

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