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RESEARCH PAPER · ACS Omega · 2020

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

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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In Silico Modeling of New “Y-Series”-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar CellsOriginalEfficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells110Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV–Vis) Characterization, and Quantum Chemical Analysis68How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction129Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells123Indacenodithiophene-based N-type conjugated polymers provide highly thermally stable ternary organic photovoltaics displaying a performance of 17.5%35End-capped engineering of truxene core based acceptor materials for high performance organic solar cells: theoretical understanding and prediction70Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications63Efficient Molecular Modelling of Butterfly-Shaped Hole Transport Materials With Remarkable Photovoltaic Properties For High-Performance Organic Solar Cells0Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells79Designing of U‐shaped acceptor molecules for indoor and outdoor organic solar cell applications68End‐Capped Molecular Engineering of S‐Shaped Hepta‐Ring‐Containing Fullerene‐Free Acceptor Molecules with Remarkable Photovoltaic Characteristics for Highly Efficient Organic Solar Cells51End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells61Brominated Small-Molecule Acceptors with a Simple Non-fused Framework for Efficient Organic Solar Cells13In silico designing of efficient C-shape non-fullerene acceptor molecules having quinoid structure with remarkable photovoltaic properties for high-performance organic solar cells79Quantum chemical designing of banana-shaped acceptor materials with outstanding photovoltaic properties for high-performance non-fullerene organic solar cells70In Silico Designing of Mg12O12 Nanoclusters with a Late Transition Metal for NO2 Adsorption: An Efficient Approach toward the Development of NO2 Sensing Materials39Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials54First principle theoretical designing of W-shaped Dithienosilole-based acceptor materials having efficient photovoltaic properties for high-performance organic solar cells52Greater miscibility and energy level alignment of conjugated polymers enhance the optoelectronic properties of ternary blend films in organic photovoltaics10Synergistic effects of fluorine, chlorine and bromine-substituted end-capped acceptor materials for highly efficient organic solar cells37Banana-Shaped Nonfullerene Acceptor Molecules for Highly Stable and Efficient Organic Solar Cells53Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells86High-Throughput Designing and Investigation of D–A−π–A-Type Donor Materials for Potential Application in Greenhouse-Integrated Solar Cells47Computational and theoretical study of subphthalocyanine based derivatives by varying acceptors to increase the efficiency of organic solar cells24Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation90Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells42A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials47A Simple Effective SCF Method for Computing Optical Gaps in Organic Chromophores7Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells72Computational engineering to enhance the photovoltaic by end‐capped and bridging core alterations: Empowering the future with solar energy through synergistic effect in D‐A materials16Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications50Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials24Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds93Impact of π-linker modifications on the photovoltaic performance of rainbow-shaped acceptor molecules for high performance organic solar cell applications37Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells72Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications17Theoretical modelling of novel indandione-based donor molecules for organic solar cell applications59Effects of Halogenation on the Benzotriazole Unit of Non-Fullerene Acceptors in Organic Solar Cells with High Voltages38In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%20Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells84Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells4Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells101DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties67Molecular level understanding of the chalcogen atom effect on chalcogen-based polymers through electrostatic potential, non-covalent interactions, excited state behaviour, and radial distribution function92Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis19First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-π-A configured optoelectronic materials for bulk heterojunction solar cells27First example of N-shaped dipyrrolo[2,3-b:2′,3′-e]pyrazine-2,6(1H,5H)-dione based small acceptor materials: Role of cyano (−C≡N) free guest acceptors for developing environmental friendly organic solar cells8Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells44All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations78Physicochemical insights and in silico designing of new fullerene-free acceptor molecules for highly efficient and stable organic solar cells2Nile red based dye D–π–A as a promising material for solar cell applications4Improved photodetection capabilities of Ag@CeO2 Nanorod composite array using GLAD technique27Recent Advances in Cartesian-Grid DFT in Atoms and Molecules6Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding3Evaluating Zn‐Porphyrin‐Based Near‐IR‐Sensitive Non‐Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells11High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction17Machine Learning Assisted Prediction of Power Conversion Efficiency of All-Small Molecule Organic Solar Cells: A Data Visualization and Statistical Analysis25Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical perspective via DFT89Experimental and Quantum Chemical Approaches for Hydrazide-based Crystalline Organic Chromophores: Synthesis, SC-XRD, Spectroscopic and Nonlinear Optical Properties8Designing easily synthesizable non-fused small acceptors for organic solar cells38Computational Design of Crescent Shaped Promising Nonfullerene Acceptors with 1,4-Dihydro-2,3-quinoxalinedione Core and Different Electron-withdrawing Terminal Units for Photovoltaic Applications11Theoretical design and prediction of novel fluorene-based non-fullerene acceptors for environmentally friendly organic solar cell17Designing of Un-Fused Electron Acceptors with Enhanced Power Conversion Efficiency by Introducing Unique S–O Noncovalent Interaction2Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations15Statistical analysis and visualization of data of non-fullerene small molecule acceptors from Harvard organic photovoltaic database. Structural similarity analysis with famous non-fullerene small molecule acceptors to search new building blocks31High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials14Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective40Polaritons in a Polycrystalline Layer of Non-fullerene Acceptor8Energy Level Prediction of Organic Semiconductors for Photodetectors and Mining of a Photovoltaic Database to Search for New Building Units10Theoretical designing of small molecule donors for organic solar cells: Analyzing the effect of molecular polarity through structural engineering at terminal position9Exploration of photovoltaic behavior of fused triphenylamine moiety as core donor with modified acceptors: Star-shaped D- π -A conjugated systems9Photovoltaic characteristics of organic heterocyclic 2,9-dimethyl quinacridone in different solvents using DFT approach19Machine learning assisted designing of organic semiconductors for organic solar cells: High-throughput screening and reorganization energy prediction37Designing and theoretical study of benzocarbazole-based D-π-D type small molecules donor for organic solar cells34Virtual screening of efficient building blocks and designing of new polymers for organic solar cells12In 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 prediction6First theoretical engineering of robust C-C single bond-based acceptor materials for efficient organic photovoltaics1Impact of π-linker modifications on the photovoltaic performance of organic solar cells: A theoratical perspective12Designing of novel organic semiconductors materials for organic solar cells: A machine learning assisted proficient pipeline15Electronically tunable cyanoethynylethenes and Tetracyanobuta-1, 3-dienes based Push–pull organic chromophores for enhanced nonlinear optical Activity: A DFT perspective11Performance enhancement of dye-sensitized solar cells based on nitrogen-doped graphene quantum dots10Multidimensional modelling and designing of efficient small molecule acceptors for organic solar cells4Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration3Designing of symmetric and asymmetric small molecule acceptors for organic solar cells: A farmwork based on Machine learning, virtual screening and structural analysis35Electronic and NLO Performances of Benzohydrazide Derivatives: DFT Investigation and (RDG, AIM) Analysis6Rational polymer design for organic solar cells through similarity index-based data mining5A DFT Study on the Impact of Saturated and Conjugated Side Chains on the Optoelectronic Performance of Y-series Nonfullerene Acceptors2Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties11Predicting the multiple parameters of organic acceptors through machine learning using RDkit descriptors: An easy and fast pipeline22Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells6Exploration of photovoltaic properties towards efficient organic solar cells for Thieno[3,2-b]thiophene fused naphthalene core based acceptor derivatives11An efficient framework to design near-IR monomers for polymer solar cells with the help of machine learning, virtual screening and chemical space visualization9Data mining and library generation to search electron-rich and electron-deficient building blocks for the designing of polymers for photoacoustic imaging34Search of electron-rich and electron-deficient building blocks through data mining and library generation for the designing of polymers for organic solar cells8Exploring Acceptor Modification in Helicene‐Phenylamine‐Based Small Molecules for Organic and Perovskite Solar Cells15Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study7Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study11Screening and designing of a large chemical space of organic semiconductors for photodetectors7Crystal Growth, Physicochemical Investigation, and Raman Spectroscopy: Exploration of Intramolecular Charge Transfer in NLO Chromophore DAST17Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective1Enhancing the performance of thienyl imidazole-based non-fused heterocyclic materials by end-capped acceptor modifications for organic and perovskite solar cells6Predicting high performance optoelectronic attributes containing iso-indacenodithiophene-based photovoltaic materials for future solar cell technology12Synthesis of a new hydrazone-based schiff base: Spectroscopy, single crystal, DNA binding and theoretical studies37Machine Learning Study on the Virtual Screening of Donor–Acceptor Pairs for Organic Solar Cells13Machine learning assisted prediction of band gaps and designing of new polymers for photodetectors: A complete pipeline19Theoretical insights into metal-free oligothiophene-centered dye with A–D–A framework via end group modification for DSSCs27Near‐Infrared Absorbing Aza‐BODIPY Dyes for Optoelectronic Applications29Theoretical designing of 9,9'-dicarbazole-based dye via end-group modification for indoor DSSC applications16Application of nitrogen-doped graphene quantum dots composite with quinoline as a solar cells material3Tailoring of the thieno [3,2-b] thiophene-based molecule towards promising hole transporting materials for perovskite solar cells5Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics18Enhancing the photovoltaic properties of phenothiazine-based chromophores via structural integration of selenophene analogues1Influence of terminal moiety on PCE of DSSCs: An In Silico study based on triazatruxene-benzothiadiazole dye15Dual-mode visual imaging of latent fingerprints based on organic fluorescent probe with enhanced TICT emission23Tuning optical and electronic properties of indanthrene derivatives with electron-withdrawing groups (–Cl, –NO2 and –C≡N) for enhanced organic solar cell performance: a DFT approach15Enhanced Mobility of Electrons Via the Peripheral and Spacer Moieties into Perylene Diimide-Based Compounds Lead to Promising Photovoltaic Properties: Perovskite Solar Cells0SFX-based hole transport materials for advancement in perovskite and organic solar cells: DFT computational insights and photovoltaic improvements4Enhancing Power Conversion Efficiency Above 17% Through End-group Engineering of thieno[3,2-b]thiophene and 2,4,6-triisopropylphenyl-based Nonfused-ring Electron Acceptors for Organic Photovoltaics: A DFT Insight1Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach14Deciphering the Role of Rhodanine Flanked Non-Fullerene Acceptor Molecules for Efficient Organic Photovoltaics10Designing of bithiophene based compatible non-fullerene acceptors with enhanced photovoltaic properties3Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations6Enhancing Optical and Optoelectronic Characteristics of Nonfused Ring-Containing Electron Acceptors for Efficient Organic Photovoltaics11Can B─N Isosteres Utilize for the Designing of New Organic Hole Transport Materials? A Theoretical Prospective1Computational assessment of the photovoltaic potential in efficient donor–acceptor non-fullerene molecules6Machine learning-assisted prediction of organic solar cell efficiency from device reflectance spectra1Acceptor-driven synergy in dihydropyridine-based compounds reveals giant static and frequency-dependent hyperpolarizabilities: a quantum exploration3Shaping the Future of Photovoltaics: Advances in Non-Fullerene Acceptors and Tandem Organic Solar Cells2DFT insights into the photovoltaic performance of A–π–A non-fullerene acceptors for organic solar cells3UGA-SSMRPT2 - A Multireference Perturbation Theory Predicting Accurate Electronic Excitation Energies in Diverse Molecular Systems0Dual-functional BODIPY–coumarin photosensitizers for DSSCs and photocatalytic H2 evolution: A DFT/TD-DFT study of halogenation and anchoring-group engineering0Scalable Wide‐Bandgap Polymer Donors Enable 20.3% Efficiency and Ultra‐Stable Organic Solar Cells via Rational Halogenation Strategy0Rational design of triphenylamine–benzothiophene-based donor materials for enhanced photovoltaic performance in solar cells: a DFT study1

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  1. Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells

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

    ACS Omega · 2020-11-10

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  3. How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

    Chemistry - A European Journal · 2020-11-19

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  4. 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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  5. Indacenodithiophene-based N-type conjugated polymers provide highly thermally stable ternary organic photovoltaics displaying a performance of 17.5%

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  6. End-capped engineering of truxene core based acceptor materials for high performance organic solar cells: theoretical understanding and prediction

    Optical and Quantum Electronics · 2021-02-01

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  7. Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

    Bulletin of the Korean Chemical Society · 2021-02-02

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  8. Efficient Molecular Modelling of Butterfly-Shaped Hole Transport Materials With Remarkable Photovoltaic Properties For High-Performance Organic Solar Cells

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  9. 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

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  10. Designing of U‐shaped acceptor molecules for indoor and outdoor organic solar cell applications

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  11. End‐Capped Molecular Engineering of S‐Shaped Hepta‐Ring‐Containing Fullerene‐Free Acceptor Molecules with Remarkable Photovoltaic Characteristics for Highly Efficient Organic Solar Cells

    Energy Technology · 2021-03-29

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  12. End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells

    Computational and Theoretical Chemistry · 2021-03-30

    Maria Akram, Sabir Ali Siddique, Javed Iqbal M, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Bilal Ahmed Siddique, Sabiha Naveed, Babar Ali, Ayesha Hanif, Muhammad Sohail Sajid, Sana Shoukat

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  13. Brominated Small-Molecule Acceptors with a Simple Non-fused Framework for Efficient Organic Solar Cells

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  14. In silico designing of efficient C-shape non-fullerene acceptor molecules having quinoid structure with remarkable photovoltaic properties for high-performance organic solar cells

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    Muhammad Adnan, Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad

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  15. Quantum chemical designing of banana-shaped acceptor materials with outstanding photovoltaic properties for high-performance non-fullerene organic solar cells

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  16. In Silico Designing of Mg12O12 Nanoclusters with a Late Transition Metal for NO2 Adsorption: An Efficient Approach toward the Development of NO2 Sensing Materials

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  17. Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials

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  18. First principle theoretical designing of W-shaped Dithienosilole-based acceptor materials having efficient photovoltaic properties for high-performance organic solar cells

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  19. Greater miscibility and energy level alignment of conjugated polymers enhance the optoelectronic properties of ternary blend films in organic photovoltaics

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  20. Synergistic effects of fluorine, chlorine and bromine-substituted end-capped acceptor materials for highly efficient organic solar cells

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  21. Banana-Shaped Nonfullerene Acceptor Molecules for Highly Stable and Efficient Organic Solar Cells

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  22. Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells

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  23. High-Throughput Designing and Investigation of D–A−π–A-Type Donor Materials for Potential Application in Greenhouse-Integrated Solar Cells

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  24. Computational and theoretical study of subphthalocyanine based derivatives by varying acceptors to increase the efficiency of organic solar cells

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

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  26. Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells

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  27. A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials

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

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  29. Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells

    Energy Technology · 2021-08-13

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  30. Computational engineering to enhance the photovoltaic by end‐capped and bridging core alterations: Empowering the future with solar energy through synergistic effect in D‐A materials

    International Journal of Quantum Chemistry · 2021-09-12

    Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Hamza Haroon, Riaz Hussain, Muhammad Usman, Muhammad Usman Khan, Waqas Amber Gill

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  31. Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications

    Computational and Theoretical Chemistry · 2021-09-22

    Sabir Ali Siddique, Sabiha Naveed, Muhammad Usman Alvi, Muhammad Yasir Mehboob, Babar Ali, Abdul Rauf, Muhammad Bilal Ahmed Siddique, Riaz Hussain, Muhammad Nadeem Arshad, Xin Liu

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  32. Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials

    Journal of Computational Biophysics and Chemistry · 2021-10-07

    Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad, Ume Farwa, Muhammad Adnan, Shabbir Muhammad

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  33. Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds

    Scientific Reports · 2021-10-07

    Muhammad Khalid, Muhammad Usman Khan, Eisha-tul -Razia, Zahid Shafiq, Mohammed Mujahid Alam, Muhammad Imran, Muhammad Safwan Akram

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  34. Impact of π-linker modifications on the photovoltaic performance of rainbow-shaped acceptor molecules for high performance organic solar cell applications

    Physica B Condensed Matter · 2021-10-07

    Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Adnan, Zobia Irshad, Muhammad Khalid

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  35. Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

    Scientific Reports · 2021-11-02

    Muhammad Khalid, Muhammad Usman Khan, Saeed Ahmed, Zahid Shafiq, Mohammed Mujahid Alam, Muhammad Imran, Ataualpa Albert Carmo Braga, Muhammad Safwan Akram

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  36. Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications

    Molecular Simulation · 2021-11-13

    Ponnusamy Munusamy Anbarasan, A. Arunkumar, Mohd. Shkir

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  37. Theoretical modelling of novel indandione-based donor molecules for organic solar cell applications

    Journal of Physics and Chemistry of Solids · 2021-11-23

    Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Adnan, Saira Saira, Ume Farwa, Zobia Irshad, Muhammad Ramzan Saeed Ashraf Janjua

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  38. Effects of Halogenation on the Benzotriazole Unit of Non-Fullerene Acceptors in Organic Solar Cells with High Voltages

    ACS Applied Materials & Interfaces · 2021-12-01

    Tingting Dai, Qingling Nie, Peng Lei, Baoquan Zhang, Jialing Zhou, Ailing Tang, Helin Wang, Qingdao Zeng, Erjun Zhou

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  39. In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%

    Computational and Theoretical Chemistry · 2021-12-16

    Muhammad Yasir Mehboob, Rania Zaier, Riaz Hussain, Muhammad Adnan, Malik Muhammad Asif Iqbal, Zobia Irshad, Ibtsam Bilal, Muhammad Ramzan Saeed Ashraf Janjua

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  40. Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells

    Optical Materials · 2021-12-18

    Alvina Rasool, Saba Zahid, Muhammad Ans, Javed Iqbal M, Muhammad Adnan, El‐Sayed M. Sherif, Mohammed Sultan Al-Buriahi

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  41. Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells

    Journal of Molecular Modeling · 2021-12-28

    Fareeha Yasmeen, Muhammad Usman Alvi, Yusra Alvi, Muhammad Usman Khan, Junaid Yaqoob, Riaz Hussain, Mohammed Mujahid Alam, Muhammad Imran, Muhammad Misbah ur Rehman

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  42. Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

    ACS Omega · 2021-12-30

    Alvina Rasool, Saba Zahid, Muhammad Ans, Shabbir Muhammad, Khurshid Ayub, Javed Iqbal M

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  43. DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

    RSC Advances · 2022-01-01

    Nimra Maqsood, Areeba Asif, Khurshid Ayub, Javed Iqbal M, Ashraf Y. Elnaggar, Gaber A. M. Mersal, Mohamed M. Ibrahim, Salah M. El‐Bahy

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  44. Molecular level understanding of the chalcogen atom effect on chalcogen-based polymers through electrostatic potential, non-covalent interactions, excited state behaviour, and radial distribution function

    Polymer Chemistry · 2022-01-01

    Asif Mahmood, Ahmad Irfan, Jin‐Liang Wang

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  45. Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

    Journal of Physical Organic Chemistry · 2022-01-19

    Muhammad Yasir Mehboob, Riaz Hussain, Saba Jamil, Mahmood Ahmed, Muhammad Usman Khan, Muhammad Hamza Haroon, Muhammad Ramzan Saeed Ashraf Janjua

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  46. First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-π-A configured optoelectronic materials for bulk heterojunction solar cells

    Physica B Condensed Matter · 2022-02-16

    Muhammad Yasir Mehboob, Muhammad Usman Khan, Riaz Hussain, Muhammad Khalid, Junaid Yaqoob, Rafia Rehman, Muhammad Bilal Ahmed Siddique, Mohammed Mujahid Alam, Muhammad Imran, Khurshid Ayub

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  47. First example of N-shaped dipyrrolo[2,3-b:2′,3′-e]pyrazine-2,6(1H,5H)-dione based small acceptor materials: Role of cyano (−C≡N) free guest acceptors for developing environmental friendly organic solar cells

    The European Physical Journal Plus · 2022-04-11

    Arooj Ishaq, Muhammad Usman Alvi, Yusra Alvi, Muhammad Usman Khan, Junaid Yaqoob, Riaz Hussain, Mohammed Mujahid Alam, Muhammad Imran

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  48. Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells

    Journal of Molecular Modeling · 2022-04-22

    Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Usman Khan, Muhammad Adnan, Muhammad Usman Alvi, Junaid Yaqoob, Muhammad Khalid

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  49. All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2022-06-07

    Muhammad Ramzan Saeed Ashraf Janjua

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  50. Physicochemical insights and in silico designing of new fullerene-free acceptor molecules for highly efficient and stable organic solar cells

    Journal of Physics and Chemistry of Solids · 2022-06-11

    Muhammad Bilal Zeshan, Nargis Sultana, Muhammad Ilyas Tariq, Saba Jamil, Muhammad Ramzan Saeed Ashraf Janjua

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