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RESEARCH PAPER · Molecular Simulation · 2017

First theoretical framework of di-substituted donor moieties of triphenylamine and carbazole for NLO properties: quantum paradigms of interactive molecular computation

Muhammad Ramzan Saeed Ashraf Janjua

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First theoretical framework of di-substituted donor moieties of triphenylamine and carbazole for NLO properties: quantum paradigms of interactive molecular computationOriginalBonding the superalkali M3O (M = Li and K): An effective strategy to improve the electronic and nonlinear optical properties of the inorganic B40 nanocage19First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications169Non-linear optical properties of carbazole based dyes modified with diverse spacer units for dye-sensitized solar cells: A first principle study6Triphenylamine Based Organic Dyes with Different Spacers for Dye-Sensitized Solar Cells: A First Principle Study2Z-scan and DFT approach for investigating the NLO properties of imidazole fused anthraquinone dyes28First 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 derivatives222Deep Red emitting dicyanovinylene isophorone based chromophores: Combined synthesis, optical properties, viscosity sensitivity, and DFT studies9Design of new pincer fullerene ligands thorough [2+3] cycloaddition of the azomethine ylides to fullerene cage: a DFT study5How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction129Effect 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 Acceptor2Palladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluations38Effect of tunable π bridge on two-photon absorption property and intramolecular charge transfer process of polycyclic aromatic hydrocarbons12Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells72First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules43Electrochemical Synthesis of Donor-Acceptor Triazine Based Polymers with Halochromic and Electrochromic Properties0Electrochemical Synthesis of Donor-Acceptor Triazine Based Polymers with Halochromic and Electrochromic Properties0Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds1Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics13Hopping transport in triphenylamine and indoline based semiconductors in the context of dye sensitized solar cells: A DFT Study7Influence of azo-based donor modifications on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration30Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties6Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT60Synthesis, Characterization, and DFT Study of Mono- and Di-Arylated Pyridine Derivatives4Theoretical study of static and frequency-dependent nonlinear optical properties of 1-phenyl-2,5-di(thiophen-2-yl)-1H-pyrrole based D-π-A chromophores through π-linkers modifications: A gateway towards giant nonlinear optical compounds16Effect of the phenyl group on the non-linear optical (NLO) and aggregation induced emission (AIE) properties of ferrocene conjugated linear D–π–A/D–π–A–π–A chromophores8Optimizing 2-furylated imidazole π-bridges for NIR lipid droplet imaging17Retention of lithium atoms by A@C 20 (A = Li, Na and K) metallofullerenes: possible anodes for batteries?4Structure and property study for heterobimetallic Au⋯Ag and Au⋯Cu thiolate interlocked [2]catenane and comparison with homometallic Au⋯Au gold( i ) thiolate interlocked [2]catenanes – a theoretical study0Theoretical study on photophysical properties of double helicenes entwined with two perylene diimides0Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration via the Quantum Chemical Approach6Electrochemical synthesis of donor-acceptor triazine based polymers with halochromic and electrochromic properties18Tailoring the donor moieties in TPA ‐based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties5Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach8Nonlinear optical properties of azo sulfonamide derivatives45Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method2Chalcone derivatives with strong nonlinear optical activity31Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study6Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid2Complexation between inorganic-fullerene B 12 N 12 nanocage cluster and Schiff’s bases of trans -2-hexenal with cytosine and L-leucine4Phenyl-urea chromophores: DFT insights into nonlinear optical enhancement7Photoinduced charge transfer in small-molecule organic solar cells dependent on external electric field1Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models21DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics4Exploring the potential of quinacridone-porphyrin-based materials for nitrogen oxides sensing: quantum chemical design, mechanism and future prospects3Machine learning approach for predicting high JSC donor molecules in fullerene-typed organic solar cells8Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals2High-Order Harmonics and Photoluminescence in Azo-Phenylthiophene Derivatives4Theoretical Study on Second-Order Nonlinear Optical Responses of Pyrazine-carbazole Derivatives in Gas, Solution, and Crystal States7A comparative DFT evaluation of the photocatalytic activity and NLO properties of monolayer two-dimensional M 3 X 4 (M = C, Si, Ge; X = N, P, As) quantum dots0Increasing the local electron density of carbons for enhanced O 2 activation at room temperature3Structural and optoelectronic properties of BA₂(MA)Pb₂I₇ and BDA(MA)Pb₂I₇ perovskites for solar cell applications: A DFT study on the role of organic cations10Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study0Pyrazolone-based charge transport materials: Design, synthesis, DFT predictions, and application in organic solar cell2Theoretical investigation of the mechanism, kinetics and subsequent degradation products of the NO3 radical initiated oxidation of acrolein2Tuning the photovoltaic parameters of ZnII porphyrin-based hole-transport materials by donor substitution strategy4Theoretically probing the asymmetric effect of donor for all-small-molecule organic solar cells0Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe4Probing azobenzene-like boron nitride triazoles for their photoswitching attributes through long range push–pull effects: a DFT study0Synergistic optoelectronic tuning of Ru-based dyes through aromatic heterocycle-cyanoacrylic anchoring group: A DFT/TD-DFT strategy for high-performance DSSCs2Can B─N Isosteres Utilize for the Designing of New Organic Hole Transport Materials? A Theoretical Prospective1Linear vs bent carbazole isomers: Molecular-shape-dependent assessment of their linear and nonlinear optical properties across gaseous and solvated phases0Tuning the long-range corrected functional for accurate excited-state spectroscopic, charge transport, and interfacial insights into D-π-D type hole transport materials0

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  1. Bonding the superalkali M3O (M = Li and K): An effective strategy to improve the electronic and nonlinear optical properties of the inorganic B40 nanocage

    Physica E Low-dimensional Systems and Nanostructures · 2017-08-24

    Zhipeng Li, Guangtao Yu, Xueying Zhang, Xuri Huang, Wei Chen

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

    Chemical Physics Letters · 2018-11-27

    Muhammad Usman Khan, Muhammad Ibrahim, Muhammad Khalid, Munawar Saeed Qureshi, Tahsin Gulzar, Khalid Mahmood Zia, Abdulaziz A. Al‐Saadi, Muhammad Ramzan Saeed Ashraf Janjua

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

    AIP conference proceedings · 2019-01-01

    K.M. Prabu, P. Agalya, K. Akila, Santhanakrishnan Suresh

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  4. Triphenylamine Based Organic Dyes with Different Spacers for Dye-Sensitized Solar Cells: A First Principle Study

    International Journal of Advanced Science and Engineering · 2019-05-27

    M. Prakasam, R. Baskar, K. Gnanamoorthi, Annapoorani Ketharam

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  5. Z-scan and DFT approach for investigating the NLO properties of imidazole fused anthraquinone dyes

    Journal of Photochemistry and Photobiology A Chemistry · 2019-12-18

    Nitesh N. Ayare, Chaitannya W. Ghanavatkar, Mavila C. Sreenath, Subramaniyan Chitrambalam, Isaac Hubert Joe, Nagaiyan Sekar

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  6. 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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  7. 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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  8. Design of new pincer fullerene ligands thorough [2+3] cycloaddition of the azomethine ylides to fullerene cage: a DFT study

    Molecular Simulation · 2020-03-27

    Maryam Anafcheh, Sara Hossein Ghanemi, Mansour Zahedi

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  9. 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

    Muhammad Ramzan Saeed Ashraf Janjua

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  10. Effect of Polymerization on the Charge-Transfer Mechanism in the One (Two)-Photon Absorption Process of D–A-Type Triphenylamine Derivatives

    The Journal of Physical Chemistry A · 2021-01-12

    Jia Wei, Yuanzuo Li, Peng Song, Yanhui Yang, Fengcai Ma

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

    Journal of Molecular Structure · 2021-04-07

    Ilham Khan, Muhammad Khalid, Muhammad Adeel, Shah Irum Niaz, Iqra Shafiq, Shabbir Muhammad, Ataualpa Albert Carmo Braga

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  13. Effect of tunable π bridge on two-photon absorption property and intramolecular charge transfer process of polycyclic aromatic hydrocarbons

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2021-04-20

    Linpo Yang, Yinglin Song, Guanghua Fan, Xueru Zhang, Yuxiao Wang

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  14. 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

    Muhammad Ramzan Saeed Ashraf Janjua

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  15. First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules

    RSC Advances · 2022-01-01

    Muhammad Khalid, Salma Naz, Khalid Mahmood, Shabbir Hussain, Ataualpa Albert Carmo Braga, Riaz Hussain, Ahmed H. Ragab, Saedah Rwede AL-Mhyawi

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  16. Electrochemical Synthesis of Donor-Acceptor Triazine Based Polymers with Halochromic and Electrochromic Properties

    SSRN Electronic Journal · 2023-01-01

    Melisa Renfige, Lorena Macor, Claudia A. Solis, Javier E. Durantini, Gustavo Marcelo Morales, Luís Otero, Edwin J. González López, Edgardo N. Durantini, Daniel A. Heredia, Miguel Gervaldo

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  17. Electrochemical Synthesis of Donor-Acceptor Triazine Based Polymers with Halochromic and Electrochromic Properties

    SSRN Electronic Journal · 2023-01-01

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  18. Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds

    Journal of Physical Organic Chemistry · 2023-01-20

    Nargis Sultana, Muhammad Sarfraz, Sidra Akram, Umer Rashid, Syed Ali Raza Naqvi, Muhammad Ilyas Tariq, Khalid Mahmood Zia, Muhammad Ramzan Saeed Ashraf Janjua

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  19. Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics

    Journal of Photochemistry and Photobiology A Chemistry · 2023-05-01

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  20. Hopping transport in triphenylamine and indoline based semiconductors in the context of dye sensitized solar cells: A DFT Study

    Journal of Molecular Graphics and Modelling · 2023-05-17

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  21. Influence of azo-based donor modifications on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration

    Synthetic Metals · 2023-07-10

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

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  23. Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT

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

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  25. Theoretical study of static and frequency-dependent nonlinear optical properties of 1-phenyl-2,5-di(thiophen-2-yl)-1H-pyrrole based D-π-A chromophores through π-linkers modifications: A gateway towards giant nonlinear optical compounds

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  26. Effect of the phenyl group on the non-linear optical (NLO) and aggregation induced emission (AIE) properties of ferrocene conjugated linear D–π–A/D–π–A–π–A chromophores

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  27. Optimizing 2-furylated imidazole π-bridges for NIR lipid droplet imaging

    Physical Chemistry Chemical Physics · 2024-01-01

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  28. Retention of lithium atoms by A@C 20 (A = Li, Na and K) metallofullerenes: possible anodes for batteries?

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  29. Structure and property study for heterobimetallic Au⋯Ag and Au⋯Cu thiolate interlocked [2]catenane and comparison with homometallic Au⋯Au gold( i ) thiolate interlocked [2]catenanes – a theoretical study

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  30. Theoretical study on photophysical properties of double helicenes entwined with two perylene diimides

    New Journal of Chemistry · 2024-01-01

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  31. Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration via the Quantum Chemical Approach

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  32. Electrochemical synthesis of donor-acceptor triazine based polymers with halochromic and electrochromic properties

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  33. Tailoring the donor moieties in TPA ‐based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties

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  34. Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach

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  35. Nonlinear optical properties of azo sulfonamide derivatives

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  38. Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study

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  39. Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid

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  40. Complexation between inorganic-fullerene B 12 N 12 nanocage cluster and Schiff’s bases of trans -2-hexenal with cytosine and L-leucine

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  41. Phenyl-urea chromophores: DFT insights into nonlinear optical enhancement

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  42. Photoinduced charge transfer in small-molecule organic solar cells dependent on external electric field

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  43. Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models

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  44. DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics

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  45. Exploring the potential of quinacridone-porphyrin-based materials for nitrogen oxides sensing: quantum chemical design, mechanism and future prospects

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  46. Machine learning approach for predicting high JSC donor molecules in fullerene-typed organic solar cells

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  47. Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals

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  48. High-Order Harmonics and Photoluminescence in Azo-Phenylthiophene Derivatives

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  49. Theoretical Study on Second-Order Nonlinear Optical Responses of Pyrazine-carbazole Derivatives in Gas, Solution, and Crystal States

    The Journal of Physical Chemistry A · 2024-12-12

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  50. A comparative DFT evaluation of the photocatalytic activity and NLO properties of monolayer two-dimensional M 3 X 4 (M = C, Si, Ge; X = N, P, As) quantum dots

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