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RESEARCH PAPER · The Journal of Physical Chemistry C · 2018

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

Muhammad Usman Khan, Muhammad Khalid, Muhammad Ibrahim, Ataualpa Albert Carmo Braga, Muhammad Safdar, Abdulaziz A. Al‐Saadi, Muhammad Ramzan Saeed Ashraf Janjua

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First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-LinkersOriginalIn-silico analysis of substituent effect on the static first order hyperpolarizability of electron donating mono substituted Chalcone derivatives9Extended First Hyperpolarizability of Quasi-Octupolar Molecules by Halogenated Methylation: Whether the Iodine Atom is the Best Choice50Synthesis, 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 study87First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications169Synthesis, 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)78Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane: A time dependent density functional theory18A facile and concise route to (hydroxybenzoyl)pyrido[2,3- d ]pyrimidine heterocycle derivatives: synthesis, and structural, spectral and computational exploration23Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells169Enhanced nonlinear optical properties of porphyrin with an extended π-conjugated bridge14Prediction 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 properties136Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile10Synthesis, 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 Calculations83Étude structurale des systèmes dissymétriques de structure D-π-A à base de thiénopyrazine destinés aux cellules solaires organiques de type « bulk heterojunction » (BHJ)2Synthesis, 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 exploration22Molecular salts of terephthalic acids with 2-aminopyridine and 2-aminothiazole derivatives as potential antioxidant agents; Base-Acid-Base type architectures34Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies31Structural 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 studies69Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation5Facile 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 derivatives222The role of π-linkers and electron acceptors in tuning the nonlinear optical properties of BODIPY-based zwitterionic molecules27Theoretical study of new conjugated compounds with a low bandgap for bulk heterojunction solar cells: DFT and TD-DFT study73A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies34Deep Red emitting dicyanovinylene isophorone based chromophores: Combined synthesis, optical properties, viscosity sensitivity, and DFT studies9Facile preparation, characterization, SC-XRD and DFT/DTDFT study of diversely functionalized unsymmetrical bis-aryl-α, β-unsaturated ketone derivatives65Density Functional Theory Investigation of Nonlinear Optical Properties of T-Graphene Quantum Dots113Spectroscopic and DFT/TDDFT insights of the novel phosphonate imine compounds24Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response87Crystal and Quantum Chemical Exploration of the Potent Monocarbonyl Curcuminoids to Unveil Their Structural and Intriguing Electronic Properties19Theoretical 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 cells168Synthesis, 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 acid10Twisted chromophore assist to tetrathiafulvalene-spiropyran hybrid driving four-state molecular switch2Designing 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 cells128Palladium-catalyzed synthesis of pyrimidine substituted diaryl ethers through Suzuki Miyaura coupling reactions: Experimental and DFT studies18Molecular 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 of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells85Designing 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 cells101Tuning of Second-Order Nonlinear Optical Properties Based on [2.2]Paracyclophanes Isomer: the Relative Configuration and Polarizable Environment27Structural Elucidation and Position Identification of Cu(II) ion in Hexaaquazinc(diaquabismalonto)zincate: Single Crystal EPR and Optical Studies3Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study55Exploration 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 core8Exploration 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 approach152Effect of Polymerization on the Charge-Transfer Mechanism in the One (Two)-Photon Absorption Process of D–A-Type Triphenylamine Derivatives16In Silico Modelling of Viscoelastic Surfactants: Towards NLO Response and Novel Physical Insights through Bridging Acceptor2DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-Shaped imidazole-based push-pull chromophores1First principles investigation of structural, electronic and optical properties of synthesized radiaannulene oligomers for 6,6,12-graphyne184-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations11Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells79Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups30Theoretical 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) surface3Effect of tunable π bridge on two-photon absorption property and intramolecular charge transfer process of polycyclic aromatic hydrocarbons12DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores20Key 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 materials7An Efficient Synthesis, Spectroscopic Characterization, and Optical Nonlinearity Response of Novel Salicylaldehyde Thiosemicarbazone Derivatives65Concentration 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 Cells91A 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 properties85Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications96Exploration of Nonlinear Optical Properties of Triphenylamine-Dicyanovinylene Coexisting Donor-π-Acceptor Architecture by the Modification of π-Conjugated Linker34Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells72An 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 derivatives74Tuning the optoelectronic properties of naphthodithiophene (NDT) for designing of A-D-A type photovoltaic materials30Tetragonal Silicene and Germanene Quantum Dots: Candidates for Enhanced Nonlinear Optical and Photocatalytic Activity26Facile 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 compounds93Rational Design of Broadly Absorbing Boron Dipyrromethene-Carbazole Dyads for Dye-Sensitized Solar Cells: A DFT Study19Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells72Microwave-assisted synthesis, DFT theoretical study and biological activities evaluation of two phosphonylated m-toluidine derivatives5Design and Synthesis of Triphenylamine Based Cyano Stilbenes for Picric Acid Sensing and Two Photon Absorption Applications7Modulation of naphthanthryl chalcone derivatives by push-pull electronic substituents: Ultrafast nonlinear absorption and transient dynamics9Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells4Design of dyes for energy transformation: From the interaction with biological systems to application in solar cells2Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores53Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells15First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes3Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study29Suitability of alkyne donor-π-donor-π-donor scaffolds for electrofluorochromic and electrochromic use21Novel Star‐Shaped Benzotriindole‐Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High‐Performance Organic Solar Cells28Amplifying the photovoltaic properties of azaBODIPY core based small molecules by terminal acceptors modification for high performance organic solar cells: A DFT approach73Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis19Tuning the optoelectronic properties of indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT approach72Synthesis of Crystalline Fluoro-Functionalized Imines, Single Crystal Investigation, Hirshfeld Surface Analysis, and Theoretical Exploration44Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study74Impact of coordination ability of the selected anions on tuning the structure of Hg(II) complexes constructed from a neutral dithione ligand: Iodine uptake and DFT theoretical studies10An 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 Engineering11Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li625Linear 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 moieties25All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations78Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells15Influence 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 Materials49Evaluating Zn‐Porphyrin‐Based Near‐IR‐Sensitive Non‐Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells11The ultrafast tunable saturable absorption of three azo-Schiff base ligands and related metal complexes8Synthesized 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 study39High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction17Synthesis, spectroscopic characterization, density functional theory study, antimicrobial and antioxidant activities of curcumin and alanine-curcumin Schiff base9Experimental and Quantum Chemical Approaches for Hydrazide-based Crystalline Organic Chromophores: Synthesis, SC-XRD, Spectroscopic and Nonlinear Optical Properties8Designing Superalkali Metals-Doped Sumanene-Based Highly Efficient Nonlinear Optical Materials for Cutting-Edge Optoelectronic Applications6Organic Chromophores from D–π–A to D–A’–π–A: Influence of the Auxiliary Acceptor on Energy Levels, Molecular Absorption, and Nonlinear Optical Response1Facile synthesis and photodetection characteristics of new pyrrolo[2,3-b]pyrrole-based metal-free organic dyes containing phenols as the potential candidates towards energy conversion18Exploration of electronic and non-linear optical properties of novel 4-Aryl-2-methylpyridine based compounds synthesized via high-yielding Pd(0) catalysed reaction3First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores54Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction47Theoretical investigation of intermolecular interactions between CNT, SiCNT and SiCGeNT nanomaterials with vinyl chloride molecule: A DFT, NBO, NCI, and QTAIM study53Synthesis, 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 properties29Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective40Exploration 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 applications34Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters29In Silico modeling and exploration of new acceptor molecules with enhanced power conversion efficiency for high-performance organic solar cell applications8Efficient Synthesis, Spectroscopic Characterization, and Nonlinear Optical Properties of Novel Salicylaldehyde-Based Thiosemicarbazones: Experimental and Theoretical Studies37Enhanced efficiency of DSSCs by co-sensitizing dyes with complementary absorption spectra13Anthracene-bridged sensitizers for environmentally compatible dye-sensitized solar cells: In silico modelling and prediction6Design of a few end-capped donor–acceptor inorganic–organic hybrid Nickel dithiolene derivatives for efficient NLO response6Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation12First theoretical engineering of robust C-C single bond-based acceptor materials for efficient organic photovoltaics1The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex8

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  1. In-silico analysis of substituent effect on the static first order hyperpolarizability of electron donating mono substituted Chalcone derivatives

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  2. Extended First Hyperpolarizability of Quasi-Octupolar Molecules by Halogenated Methylation: Whether the Iodine Atom is the Best Choice

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  3. 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

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

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  5. First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications

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  6. 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)

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  7. Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane: A time dependent density functional theory

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

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  26. Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation

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

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  28. 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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  29. The role of π-linkers and electron acceptors in tuning the nonlinear optical properties of BODIPY-based zwitterionic molecules

    RSC Advances · 2020-01-01

    Tanushree Sutradhar, Anirban Misra

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  30. Theoretical study of new conjugated compounds with a low bandgap for bulk heterojunction solar cells: DFT and TD-DFT study

    Results in Chemistry · 2020-01-01

    Marzouk Raftani, Tayeb Abram, Mohammed Naciri Bennani, Mohammed Bouachrıne

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  31. 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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  32. Deep Red emitting dicyanovinylene isophorone based chromophores: Combined synthesis, optical properties, viscosity sensitivity, and DFT studies

    Journal of Photochemistry and Photobiology A Chemistry · 2020-01-16

    Sulochana B. Bhalekar, Kiran C. Avhad, Nagaiyan Sekar

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  33. Facile preparation, characterization, SC-XRD and DFT/DTDFT study of diversely functionalized unsymmetrical bis-aryl-α, β-unsaturated ketone derivatives

    Journal of Molecular Structure · 2020-01-21

    Muhammad Khalid, Akbar Ali, Muhammad Adeel, Zia Ud Din, Muhammad Nawaz Tahir, Edson Rodrigues Filho, Javed Iqbal M, Muhammad Usman Khan

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  34. Density Functional Theory Investigation of Nonlinear Optical Properties of T-Graphene Quantum Dots

    The Journal of Physical Chemistry A · 2020-01-24

    Jyotirmoy Deb, Debolina Paul, Utpal Sarkar

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  35. 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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  36. Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response

    Journal of Molecular Graphics and Modelling · 2020-02-21

    Naveen Kosar, Kiran Shehzadi, Khurshid Ayub, Tariq Mahmood

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  37. Crystal and Quantum Chemical Exploration of the Potent Monocarbonyl Curcuminoids to Unveil Their Structural and Intriguing Electronic Properties

    ChemistrySelect · 2020-03-26

    Akbar Ali, Zia Ud Din, Muhammad Khalid, Muhammad Nawaz Tahir, Edson Rodrigues Filho, Bakhat Ali, Sumreen Asim, Shabbir Muhammad

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

    ChemistrySelect · 2020-05-04

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

    Journal of Molecular Modeling · 2020-05-13

    Zainab Afzal, Riaz Hussain, Muhammad Usman Khan, Muhammad Khalid, Javed Iqbal M, Muhammad Usman Alvi, Muhammad Adnan, Mahmood Ahmed, Muhammad Yasir Mehboob, Munawar Hussain, Chaudhary Jahrukh Tariq

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

    ACS Omega · 2020-05-27

    Muhammad Khalid, Akbar Ali, Muhammad Fayyaz ur Rehman, Muhammad Mustaqeem, Shehbaz Ali, Muhammad Usman Khan, Sumreen Asim, Naseeb Ahmad, Muhammad Hamzah Saleem

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

    Computational and Theoretical Chemistry · 2020-06-16

    Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Usman Khan, Muhammad Adnan, Ali Umar, Muhammad Usman Alvi, Mahmood Ahmed, Muhammad Khalid, Javed Iqbal M, Muhammad Nadeem Akhtar, Fatiqa Zafar, Mahrzadi Noureen Shahi

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  43. 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

    Journal of Molecular Structure · 2020-06-27

    Davut Avcı, Sümeyye Altürk, Fatih Sönmez, Ömer Tamer, Adi̇l Başoğlu, Yusuf Atalay, Belma Zengin Kurt, Necmi Dege

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  44. Twisted chromophore assist to tetrathiafulvalene-spiropyran hybrid driving four-state molecular switch

    Computational and Theoretical Chemistry · 2020-06-27

    Guochen Zhao, Chun‐Guang Liu

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

    International Journal of Quantum Chemistry · 2020-07-13

    Muhammad Usman Khan, Muhammad Yasir Mehboob, Riaz Hussain, Zainab Afzal, Muhammad Khalid, Muhammad Adnan

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  46. 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

    Optical and Quantum Electronics · 2020-07-23

    Riaz Hussain, Faiza Hassan, Muhammad Usman Khan, Muhammad Yasir Mehboob, Rafia Fatima, Muhammad Khalid, Khalid Mahmood, Chaudhary Jahrukh Tariq, Muhammad Nadeem Akhtar

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  47. Palladium-catalyzed synthesis of pyrimidine substituted diaryl ethers through Suzuki Miyaura coupling reactions: Experimental and DFT studies

    Optik · 2020-07-25

    Ilham Khan, Muhammad Khalid, Muhammad Adeel, Muhammad Usman Khan, Muhammad Sohail Khan, Naseeb Ahmad, Akbar Ali, Muhammad Akram

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  48. 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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  49. 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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  50. Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells

    Journal of Theoretical and Computational Chemistry · 2020-08-22

    Muhammad Yasir Mehboob, Muhammad Usman Khan, Riaz Hussain, Rafia Fatima, Zobia Irshad, Muhammad Adnan

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