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  • Artigo de periodico

    Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study (2023)

    Hussain, Shahid; Adeel, Muhammad; Khalid, Muhammad ; Aiman, Ume; Villinger, Alexander ; Braga, Ataualpa Albert Carmo ; Alshehri, Saad M ; Asghar, Muhammad Adnan

    Source: Journal of Molecular Structure. Unidade: IQ

    Assunto: QUÍMICA QUÂNTICA

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      HUSSAIN, Shahid et al. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study. Journal of Molecular Structure, v. 1290, p. 1-12 art. 135948, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2023.135948. Acesso em: 07 maio 2024.

    • APA

      Hussain, S., Adeel, M., Khalid, M., Aiman, U., Villinger, A., Braga, A. A. C., et al. (2023). Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study. Journal of Molecular Structure, 1290, 1-12 art. 135948. doi:10.1016/j.molstruc.2023.135948

    • NLM

      Hussain S, Adeel M, Khalid M, Aiman U, Villinger A, Braga AAC, Alshehri SM, Asghar MA. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study [Internet]. Journal of Molecular Structure. 2023 ; 1290 1-12 art. 135948.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.molstruc.2023.135948

    • Vancouver

      Hussain S, Adeel M, Khalid M, Aiman U, Villinger A, Braga AAC, Alshehri SM, Asghar MA. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study [Internet]. Journal of Molecular Structure. 2023 ; 1290 1-12 art. 135948.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.molstruc.2023.135948

  • Artigo de periodico

    Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour (2023)

    Khalid, Muhammad ; Maqsood, Rabia; Shafiq, Iqra ; Baby, Rabia ; Asghar, Muhammad Adnan ; Ahmed, Sarfraz ; Alshehri, Saad M ; Braga, Ataualpa Albert Carmo

    Source: Arabian Journal for Science and Engineering. Unidade: IQ

    Assunto: QUÍMICA QUÂNTICA

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      KHALID, Muhammad et al. Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour. Arabian Journal for Science and Engineering, 2023Tradução . . Disponível em: https://doi.org/10.1007/s13369-023-08136-6. Acesso em: 07 maio 2024.

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      Khalid, M., Maqsood, R., Shafiq, I., Baby, R., Asghar, M. A., Ahmed, S., et al. (2023). Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour. Arabian Journal for Science and Engineering. doi:10.1007/s13369-023-08136-6

    • NLM

      Khalid M, Maqsood R, Shafiq I, Baby R, Asghar MA, Ahmed S, Alshehri SM, Braga AAC. Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour [Internet]. Arabian Journal for Science and Engineering. 2023 ;[citado 2024 maio 07 ] Available from: https://doi.org/10.1007/s13369-023-08136-6

    • Vancouver

      Khalid M, Maqsood R, Shafiq I, Baby R, Asghar MA, Ahmed S, Alshehri SM, Braga AAC. Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour [Internet]. Arabian Journal for Science and Engineering. 2023 ;[citado 2024 maio 07 ] Available from: https://doi.org/10.1007/s13369-023-08136-6

  • Artigo de periodico

    Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: a DFT approach (2023)

    Shafiq, Iqra ; Khalid, Muhammad; Raza, Nadeem; Braga, Ataualpa Albert Carmo ; Khairy, Mohamed; Asghar, Muhammad Adnan

    Source: Synthetic Metals. Unidade: IQ

    Assunto: CÉLULAS SOLARES

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      SHAFIQ, Iqra et al. Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: a DFT approach. Synthetic Metals, v. 299, p. 1-12 art. 117455, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.synthmet.2023.117455. Acesso em: 07 maio 2024.

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      Shafiq, I., Khalid, M., Raza, N., Braga, A. A. C., Khairy, M., & Asghar, M. A. (2023). Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: a DFT approach. Synthetic Metals, 299, 1-12 art. 117455. doi:10.1016/j.synthmet.2023.117455

    • NLM

      Shafiq I, Khalid M, Raza N, Braga AAC, Khairy M, Asghar MA. Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: a DFT approach [Internet]. Synthetic Metals. 2023 ; 299 1-12 art. 117455.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.synthmet.2023.117455

    • Vancouver

      Shafiq I, Khalid M, Raza N, Braga AAC, Khairy M, Asghar MA. Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: a DFT approach [Internet]. Synthetic Metals. 2023 ; 299 1-12 art. 117455.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.synthmet.2023.117455

  • Artigo de periodico

    Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials: experimental and DFT approach (2023)

    Mehmood, Hasnain; Akhtar, Tashfeen ; Haroon, Muhammad; khalid, Muhammad; Woodward, Simon; Shafiq, Iqra ; Braga, Ataualpa Albert Carmo ; Alhokbany, Norah

    Source: Polycyclic Aromatic Compounds. Unidade: IQ

    Subjects: QUÍMICA QUÂNTICA, ESPECTROSCOPIA

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      MEHMOOD, Hasnain et al. Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials: experimental and DFT approach. Polycyclic Aromatic Compounds, 2023Tradução . . Disponível em: https://dx.doi.org/10.1080/10406638.2023.2235871. Acesso em: 07 maio 2024.

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      Mehmood, H., Akhtar, T., Haroon, M., khalid, M., Woodward, S., Shafiq, I., et al. (2023). Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials: experimental and DFT approach. Polycyclic Aromatic Compounds. doi:10.1080/10406638.2023.2235871

    • NLM

      Mehmood H, Akhtar T, Haroon M, khalid M, Woodward S, Shafiq I, Braga AAC, Alhokbany N. Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials: experimental and DFT approach [Internet]. Polycyclic Aromatic Compounds. 2023 ;[citado 2024 maio 07 ] Available from: https://dx.doi.org/10.1080/10406638.2023.2235871

    • Vancouver

      Mehmood H, Akhtar T, Haroon M, khalid M, Woodward S, Shafiq I, Braga AAC, Alhokbany N. Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials: experimental and DFT approach [Internet]. Polycyclic Aromatic Compounds. 2023 ;[citado 2024 maio 07 ] Available from: https://dx.doi.org/10.1080/10406638.2023.2235871

  • Artigo de periodico

    Exploration of nonlinear optical enhancement in acceptor-π-donor indacenodithiophene based derivatives via structural variations: a DFT approach (2023)

    Abid, Saba; Khalid, Muhammad ; Sagir, Muhammad; Imran, Muhammad ; Braga, Ataualpa Albert Carmo ; Ojha, Suvash Chandra

    Source: RSC Advances. Unidade: IQ

    Subjects: ÓPTICA NÃO LINEAR, LIGAÇÕES QUÍMICAS

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      ABID, Saba et al. Exploration of nonlinear optical enhancement in acceptor-π-donor indacenodithiophene based derivatives via structural variations: a DFT approach. RSC Advances, v. 13, p. 28076–28088, 2023Tradução . . Disponível em: https://dx.doi.org/10.1039/d3ra04858f. Acesso em: 07 maio 2024.

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      Abid, S., Khalid, M., Sagir, M., Imran, M., Braga, A. A. C., & Ojha, S. C. (2023). Exploration of nonlinear optical enhancement in acceptor-π-donor indacenodithiophene based derivatives via structural variations: a DFT approach. RSC Advances, 13, 28076–28088. doi:10.1039/d3ra04858f

    • NLM

      Abid S, Khalid M, Sagir M, Imran M, Braga AAC, Ojha SC. Exploration of nonlinear optical enhancement in acceptor-π-donor indacenodithiophene based derivatives via structural variations: a DFT approach [Internet]. RSC Advances. 2023 ; 13 28076–28088.[citado 2024 maio 07 ] Available from: https://dx.doi.org/10.1039/d3ra04858f

    • Vancouver

      Abid S, Khalid M, Sagir M, Imran M, Braga AAC, Ojha SC. Exploration of nonlinear optical enhancement in acceptor-π-donor indacenodithiophene based derivatives via structural variations: a DFT approach [Internet]. RSC Advances. 2023 ; 13 28076–28088.[citado 2024 maio 07 ] Available from: https://dx.doi.org/10.1039/d3ra04858f

  • Artigo de periodico

    Spectroscopic characterization and quantum-chemical analysis of hydrazinyl thiazol-4(5H)-one functionalized materials to predict their key electronic and non-linear optical behavior (2023)

    Mehmood, Hasnain; Akhtar, Tashfeen ; Haroon, Muhammad; Khalid, Muhammad; Braga, Ataualpa Albert Carmo ; Woodward, Simon; Alshehri, Saad M; Asghar, Muhammad Adnan

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: ESPECTROSCOPIA, COMPOSTOS ORGÂNICOS

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      MEHMOOD, Hasnain et al. Spectroscopic characterization and quantum-chemical analysis of hydrazinyl thiazol-4(5H)-one functionalized materials to predict their key electronic and non-linear optical behavior. Journal of Molecular Structure, v. 1288, p. 1-13 art. 135798, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2023.135798. Acesso em: 07 maio 2024.

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      Mehmood, H., Akhtar, T., Haroon, M., Khalid, M., Braga, A. A. C., Woodward, S., et al. (2023). Spectroscopic characterization and quantum-chemical analysis of hydrazinyl thiazol-4(5H)-one functionalized materials to predict their key electronic and non-linear optical behavior. Journal of Molecular Structure, 1288, 1-13 art. 135798. doi:10.1016/j.molstruc.2023.135798

    • NLM

      Mehmood H, Akhtar T, Haroon M, Khalid M, Braga AAC, Woodward S, Alshehri SM, Asghar MA. Spectroscopic characterization and quantum-chemical analysis of hydrazinyl thiazol-4(5H)-one functionalized materials to predict their key electronic and non-linear optical behavior [Internet]. Journal of Molecular Structure. 2023 ; 1288 1-13 art. 135798.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.molstruc.2023.135798

    • Vancouver

      Mehmood H, Akhtar T, Haroon M, Khalid M, Braga AAC, Woodward S, Alshehri SM, Asghar MA. Spectroscopic characterization and quantum-chemical analysis of hydrazinyl thiazol-4(5H)-one functionalized materials to predict their key electronic and non-linear optical behavior [Internet]. Journal of Molecular Structure. 2023 ; 1288 1-13 art. 135798.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.molstruc.2023.135798

  • Artigo de periodico

    Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts (2023)

    Ahmad, Shakeel; Ahmad, Matloob ; Khalid, Muhammad ; Shafiq, Muhammad; Arshad, Muhammad Nadeem ; Sultan, Sadia; Asiri, Abdullah M ; Braga, Ataualpa Albert Carmo ; Alamry, Khalid A

    Source: Journal of Molecular Structure. Unidade: IQ

    Assunto: MECÂNICA QUÂNTICA

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      AHMAD, Shakeel et al. Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts. Journal of Molecular Structure, v. 1272, p. 1-11, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.134193. Acesso em: 07 maio 2024.

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      Ahmad, S., Ahmad, M., Khalid, M., Shafiq, M., Arshad, M. N., Sultan, S., et al. (2023). Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts. Journal of Molecular Structure, 1272, 1-11. doi:10.1016/j.molstruc.2022.134193

    • NLM

      Ahmad S, Ahmad M, Khalid M, Shafiq M, Arshad MN, Sultan S, Asiri AM, Braga AAC, Alamry KA. Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-11.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134193

    • Vancouver

      Ahmad S, Ahmad M, Khalid M, Shafiq M, Arshad MN, Sultan S, Asiri AM, Braga AAC, Alamry KA. Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-11.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134193

  • Artigo de periodico

    Synthesis, spectroscopic, SC-XRD/DFT and nonlinear optical (NLO) properties of chromene derivatives (2023)

    Arif, Nadia; Shafiq, Zahid ; Noureen, Sajida; Khalid, Muhammad ; Ashraf, Abida; Yaqub, Muhammad; Irshad, Shabana; Khan, Muhammad Usman ; Arshad, Muhammad Nadeem ; Braga, Ataualpa Albert Carmo ; Ragab, Ahmed H; Al-Mhyawi, Saedah R

    Source: RSC Advances. Unidade: IQ

    Subjects: ESPECTROSCOPIA, ÓPTICA NÃO LINEAR

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      ARIF, Nadia et al. Synthesis, spectroscopic, SC-XRD/DFT and nonlinear optical (NLO) properties of chromene derivatives. RSC Advances, v. 13, n. 1, p. 464-477, 2023Tradução . . Disponível em: https://doi.org/10.1039/d2ra07134g. Acesso em: 07 maio 2024.

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      Arif, N., Shafiq, Z., Noureen, S., Khalid, M., Ashraf, A., Yaqub, M., et al. (2023). Synthesis, spectroscopic, SC-XRD/DFT and nonlinear optical (NLO) properties of chromene derivatives. RSC Advances, 13( 1), 464-477. doi:10.1039/d2ra07134g

    • NLM

      Arif N, Shafiq Z, Noureen S, Khalid M, Ashraf A, Yaqub M, Irshad S, Khan MU, Arshad MN, Braga AAC, Ragab AH, Al-Mhyawi SR. Synthesis, spectroscopic, SC-XRD/DFT and nonlinear optical (NLO) properties of chromene derivatives [Internet]. RSC Advances. 2023 ; 13( 1): 464-477.[citado 2024 maio 07 ] Available from: https://doi.org/10.1039/d2ra07134g

    • Vancouver

      Arif N, Shafiq Z, Noureen S, Khalid M, Ashraf A, Yaqub M, Irshad S, Khan MU, Arshad MN, Braga AAC, Ragab AH, Al-Mhyawi SR. Synthesis, spectroscopic, SC-XRD/DFT and nonlinear optical (NLO) properties of chromene derivatives [Internet]. RSC Advances. 2023 ; 13( 1): 464-477.[citado 2024 maio 07 ] Available from: https://doi.org/10.1039/d2ra07134g

  • Artigo de periodico

    Design, synthesis, and density functional theory studies of indole Hydrazones as colorimetric “naked eye” Sensors for F ions (2023)

    Alharthy, Rima D; Ahmed, Nadeem; Mubarak, Saman; Yaqub, Muhammad; Khalid, Muhammad ; Shafiq, Iqra ; Asghar, Muhammad Adnan; Braga, Ataualpa Albert Carmo ; Shafiq, Zahid

    Source: ACS Omega. Unidade: IQ

    Subjects: ÍONS, FLUORESCÊNCIA

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      ALHARTHY, Rima D et al. Design, synthesis, and density functional theory studies of indole Hydrazones as colorimetric “naked eye” Sensors for F ions. ACS Omega, v. 8, n. 15, p. 14131–14143, 2023Tradução . . Disponível em: https://doi.org/10.1021/acsomega.3c00821. Acesso em: 07 maio 2024.

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      Alharthy, R. D., Ahmed, N., Mubarak, S., Yaqub, M., Khalid, M., Shafiq, I., et al. (2023). Design, synthesis, and density functional theory studies of indole Hydrazones as colorimetric “naked eye” Sensors for F ions. ACS Omega, 8( 15), 14131–14143. doi:10.1021/acsomega.3c00821

    • NLM

      Alharthy RD, Ahmed N, Mubarak S, Yaqub M, Khalid M, Shafiq I, Asghar MA, Braga AAC, Shafiq Z. Design, synthesis, and density functional theory studies of indole Hydrazones as colorimetric “naked eye” Sensors for F ions [Internet]. ACS Omega. 2023 ; 8( 15): 14131–14143.[citado 2024 maio 07 ] Available from: https://doi.org/10.1021/acsomega.3c00821

    • Vancouver

      Alharthy RD, Ahmed N, Mubarak S, Yaqub M, Khalid M, Shafiq I, Asghar MA, Braga AAC, Shafiq Z. Design, synthesis, and density functional theory studies of indole Hydrazones as colorimetric “naked eye” Sensors for F ions [Internet]. ACS Omega. 2023 ; 8( 15): 14131–14143.[citado 2024 maio 07 ] Available from: https://doi.org/10.1021/acsomega.3c00821

  • Artigo de periodico

    Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: a theoretical perspective (2023)

    Khalid, Muhammad ; Khan, Mashal; Shafiq, Iqra ; Mahmood, Khalid; Akhtar, Muhammad Nadeem ; Iqbal, Javed; Al-Sadoon, Mohammad Khalid; Zaman, Wajid; Braga, Ataualpa Albert Carmo

    Source: Heliyon. Unidade: IQ

    Subjects: DIFRAÇÃO POR RAIOS X, COMPOSTOS ORGÂNICOS

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      KHALID, Muhammad et al. Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: a theoretical perspective. Heliyon, v. 9, p. 1-19 art. e13033, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.heliyon.2023.e13033. Acesso em: 07 maio 2024.

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      Khalid, M., Khan, M., Shafiq, I., Mahmood, K., Akhtar, M. N., Iqbal, J., et al. (2023). Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: a theoretical perspective. Heliyon, 9, 1-19 art. e13033. doi:10.1016/j.heliyon.2023.e13033

    • NLM

      Khalid M, Khan M, Shafiq I, Mahmood K, Akhtar MN, Iqbal J, Al-Sadoon MK, Zaman W, Braga AAC. Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: a theoretical perspective [Internet]. Heliyon. 2023 ; 9 1-19 art. e13033.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.heliyon.2023.e13033

    • Vancouver

      Khalid M, Khan M, Shafiq I, Mahmood K, Akhtar MN, Iqbal J, Al-Sadoon MK, Zaman W, Braga AAC. Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: a theoretical perspective [Internet]. Heliyon. 2023 ; 9 1-19 art. e13033.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.heliyon.2023.e13033

  • Artigo de periodico

    Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study (2023)

    Khalid, Muhammad; Jawaria, Rifat; Ditta, Shahbaz Allah; Shafq, Iqra; Braga, Ataualpa Albert Carmo ; Alshehri, Saad M ; Asghar, Muhammad Adnan

    Source: Optical and Quantum Electronics. Unidade: IQ

    Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, ESPECTROSCOPIA INFRAVERMELHA

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      KHALID, Muhammad et al. Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study. Optical and Quantum Electronics, v. 55, p. 1-23 art. 1121, 2023Tradução . . Disponível em: https://dx.doi.org/10.1007/s11082-023-05361-z. Acesso em: 07 maio 2024.

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      Khalid, M., Jawaria, R., Ditta, S. A., Shafq, I., Braga, A. A. C., Alshehri, S. M., & Asghar, M. A. (2023). Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study. Optical and Quantum Electronics, 55, 1-23 art. 1121. doi:10.1007/s11082-023-05361-z

    • NLM

      Khalid M, Jawaria R, Ditta SA, Shafq I, Braga AAC, Alshehri SM, Asghar MA. Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study [Internet]. Optical and Quantum Electronics. 2023 ; 55 1-23 art. 1121.[citado 2024 maio 07 ] Available from: https://dx.doi.org/10.1007/s11082-023-05361-z

    • Vancouver

      Khalid M, Jawaria R, Ditta SA, Shafq I, Braga AAC, Alshehri SM, Asghar MA. Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study [Internet]. Optical and Quantum Electronics. 2023 ; 55 1-23 art. 1121.[citado 2024 maio 07 ] Available from: https://dx.doi.org/10.1007/s11082-023-05361-z

  • Artigo de periodico

    Theoretical perspective toward designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-based nonlinear optical compounds with extended acceptors (2023)

    Shafiq, Iqra; Mustafa, Ayesha; Zahid, Romaisa; Baby, Rabia; Ahmed, Sarfraz; Asghar, Muhammad Adnan ; Ahamad, Tansir; Alam, Manawwer; Braga, Ataualpa Albert Carmo ; Ojha, Suvash Chandra

    Source: ACS Omega. Unidade: IQ

    Subjects: CONDUTIVIDADE ELÉTRICA, MOLÉCULA, ENERGIA ELÉTRICA

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      SHAFIQ, Iqra et al. Theoretical perspective toward designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-based nonlinear optical compounds with extended acceptors. ACS Omega, v. 8, p. 39288−39302, 2023Tradução . . Disponível em: https://dx.doi.org/10.1021/acsomega.3c04774. Acesso em: 07 maio 2024.

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      Shafiq, I., Mustafa, A., Zahid, R., Baby, R., Ahmed, S., Asghar, M. A., et al. (2023). Theoretical perspective toward designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-based nonlinear optical compounds with extended acceptors. ACS Omega, 8, 39288−39302. doi:10.1021/acsomega.3c04774

    • NLM

      Shafiq I, Mustafa A, Zahid R, Baby R, Ahmed S, Asghar MA, Ahamad T, Alam M, Braga AAC, Ojha SC. Theoretical perspective toward designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-based nonlinear optical compounds with extended acceptors [Internet]. ACS Omega. 2023 ; 8 39288−39302.[citado 2024 maio 07 ] Available from: https://dx.doi.org/10.1021/acsomega.3c04774

    • Vancouver

      Shafiq I, Mustafa A, Zahid R, Baby R, Ahmed S, Asghar MA, Ahamad T, Alam M, Braga AAC, Ojha SC. Theoretical perspective toward designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-based nonlinear optical compounds with extended acceptors [Internet]. ACS Omega. 2023 ; 8 39288−39302.[citado 2024 maio 07 ] Available from: https://dx.doi.org/10.1021/acsomega.3c04774

  • Artigo de periodico

    Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach (2023)

    Khalid, Muhammad; Shafiq, Iqra; Asghar, Muhammad Adnan; Braga, Ataualpa Albert Carmo ; Alshehri, Saad M; Haroon, Muhammad; Sanyang, Muhammed Lamin

    Source: Scientific Reports. Unidade: IQ

    Subjects: QUÍMICA QUÂNTICA, MATERIAIS ÓPTICOS

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    • ABNT

      KHALID, Muhammad et al. Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach. Scientific Reports, v. 13, p. 1-16 art. 20104, 2023Tradução . . Disponível em: https://dx.doi.org/10.1038/s41598-023-44327-9. Acesso em: 07 maio 2024.

    • APA

      Khalid, M., Shafiq, I., Asghar, M. A., Braga, A. A. C., Alshehri, S. M., Haroon, M., & Sanyang, M. L. (2023). Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach. Scientific Reports, 13, 1-16 art. 20104. doi:10.1038/s41598-023-44327-9

    • NLM

      Khalid M, Shafiq I, Asghar MA, Braga AAC, Alshehri SM, Haroon M, Sanyang ML. Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach [Internet]. Scientific Reports. 2023 ; 13 1-16 art. 20104.[citado 2024 maio 07 ] Available from: https://dx.doi.org/10.1038/s41598-023-44327-9

    • Vancouver

      Khalid M, Shafiq I, Asghar MA, Braga AAC, Alshehri SM, Haroon M, Sanyang ML. Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach [Internet]. Scientific Reports. 2023 ; 13 1-16 art. 20104.[citado 2024 maio 07 ] Available from: https://dx.doi.org/10.1038/s41598-023-44327-9

  • Artigo de periodico

    Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties (2023)

    Kausar, Naghmana ; Murtaza, Shahzad ; Khalid, Muhammad; Shoukat, Uzma; Asad, Mehwish; Arshad, Muhammad Nadeem ; Asiri, Abdullah M ; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: COMPOSTOS ORGÂNICOS, QUÍMICA QUÂNTICA

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    • ABNT

      KAUSAR, Naghmana et al. Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties. Journal of Molecular Structure, v. 1272, p. 1-14 art. 134208, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.134208. Acesso em: 07 maio 2024.

    • APA

      Kausar, N., Murtaza, S., Khalid, M., Shoukat, U., Asad, M., Arshad, M. N., et al. (2023). Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties. Journal of Molecular Structure, 1272, 1-14 art. 134208. doi:10.1016/j.molstruc.2022.134208

    • NLM

      Kausar N, Murtaza S, Khalid M, Shoukat U, Asad M, Arshad MN, Asiri AM, Braga AAC. Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-14 art. 134208.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134208

    • Vancouver

      Kausar N, Murtaza S, Khalid M, Shoukat U, Asad M, Arshad MN, Asiri AM, Braga AAC. Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-14 art. 134208.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134208

  • Artigo de periodico

    Strategy to probe the local atomic structure of luminescent rare earth complexes by X-ray absorption near-edge spectroscopy simulation using a machine learning-based PyFitIt approach (2023)

    Khan, Latif Ullah ; Khan, Zahid Ullah ; Blois, Lucca ; Tabassam, Lubna ; Brito, Hermi Felinto de ; Figueroa, Santiago J A

    Source: Inorganic Chemistry. Unidade: IQ

    Subjects: RAIOS X, LUMINESCÊNCIA

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      KHAN, Latif Ullah et al. Strategy to probe the local atomic structure of luminescent rare earth complexes by X-ray absorption near-edge spectroscopy simulation using a machine learning-based PyFitIt approach. Inorganic Chemistry, v. 62, p. 2738−2750, 2023Tradução . . Disponível em: https://doi.org/10.1021/acs.inorgchem.2c03850. Acesso em: 07 maio 2024.

    • APA

      Khan, L. U., Khan, Z. U., Blois, L., Tabassam, L., Brito, H. F. de, & Figueroa, S. J. A. (2023). Strategy to probe the local atomic structure of luminescent rare earth complexes by X-ray absorption near-edge spectroscopy simulation using a machine learning-based PyFitIt approach. Inorganic Chemistry, 62, 2738−2750. doi:10.1021/acs.inorgchem.2c03850

    • NLM

      Khan LU, Khan ZU, Blois L, Tabassam L, Brito HF de, Figueroa SJA. Strategy to probe the local atomic structure of luminescent rare earth complexes by X-ray absorption near-edge spectroscopy simulation using a machine learning-based PyFitIt approach [Internet]. Inorganic Chemistry. 2023 ; 62 2738−2750.[citado 2024 maio 07 ] Available from: https://doi.org/10.1021/acs.inorgchem.2c03850

    • Vancouver

      Khan LU, Khan ZU, Blois L, Tabassam L, Brito HF de, Figueroa SJA. Strategy to probe the local atomic structure of luminescent rare earth complexes by X-ray absorption near-edge spectroscopy simulation using a machine learning-based PyFitIt approach [Internet]. Inorganic Chemistry. 2023 ; 62 2738−2750.[citado 2024 maio 07 ] Available from: https://doi.org/10.1021/acs.inorgchem.2c03850

  • Artigo de periodico

    Influence of peripheral modification of electron acceptors in nonfullerene (O-IDTBR1)-based derivatives on nonlinear optical response: DFT/TDDFT study (2022)

    Arshad, Muhammad Nadeem ; Khalid, Muhammad ; Asad, Mohammad; Braga, Ataualpa Albert Carmo ; Asiri, Abdullah M ; Alotaibi, Maha M

    Source: ACS Omega. Unidade: IQ

    Subjects: MOLÉCULA, ÓPTICA, COMPOSTOS ORGÂNICOS

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    • ABNT

      ARSHAD, Muhammad Nadeem et al. Influence of peripheral modification of electron acceptors in nonfullerene (O-IDTBR1)-based derivatives on nonlinear optical response: DFT/TDDFT study. ACS Omega, v. 7, p. 11631−11642, 2022Tradução . . Disponível em: https://doi.org/10.1021/acsomega.1c06320. Acesso em: 07 maio 2024.

    • APA

      Arshad, M. N., Khalid, M., Asad, M., Braga, A. A. C., Asiri, A. M., & Alotaibi, M. M. (2022). Influence of peripheral modification of electron acceptors in nonfullerene (O-IDTBR1)-based derivatives on nonlinear optical response: DFT/TDDFT study. ACS Omega, 7, 11631−11642. doi:10.1021/acsomega.1c06320

    • NLM

      Arshad MN, Khalid M, Asad M, Braga AAC, Asiri AM, Alotaibi MM. Influence of peripheral modification of electron acceptors in nonfullerene (O-IDTBR1)-based derivatives on nonlinear optical response: DFT/TDDFT study [Internet]. ACS Omega. 2022 ; 7 11631−11642.[citado 2024 maio 07 ] Available from: https://doi.org/10.1021/acsomega.1c06320

    • Vancouver

      Arshad MN, Khalid M, Asad M, Braga AAC, Asiri AM, Alotaibi MM. Influence of peripheral modification of electron acceptors in nonfullerene (O-IDTBR1)-based derivatives on nonlinear optical response: DFT/TDDFT study [Internet]. ACS Omega. 2022 ; 7 11631−11642.[citado 2024 maio 07 ] Available from: https://doi.org/10.1021/acsomega.1c06320

  • Artigo de periodico

    Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study (2022)

    Saleem, Tahira; Khan, Samra; Yaqub, Muhammad; Khalid, Muhammad ; Islam, Muhammad; Rehman, Muhammad Yousaf ur; Rashid, Muhammad; Shafiq, Iqra; Braga, Ataualpa Albert Carmo ; Syed, Asad; Bahkali, Ali H; Trant, John F ; Shafiq, Zahid

    Source: New Journal of Chemistry. Unidade: IQ

    Subjects: VOLTAMETRIA, FLUORESCÊNCIA

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      SALEEM, Tahira et al. Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study. New Journal of Chemistry, v. 46, p. 18233-18243, 2022Tradução . . Disponível em: https://doi.org/10.1039/D2NJ02666J. Acesso em: 07 maio 2024.

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      Saleem, T., Khan, S., Yaqub, M., Khalid, M., Islam, M., Rehman, M. Y. ur, et al. (2022). Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study. New Journal of Chemistry, 46, 18233-18243. doi:10.1039/D2NJ02666J

    • NLM

      Saleem T, Khan S, Yaqub M, Khalid M, Islam M, Rehman MY ur, Rashid M, Shafiq I, Braga AAC, Syed A, Bahkali AH, Trant JF, Shafiq Z. Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study [Internet]. New Journal of Chemistry. 2022 ; 46 18233-18243.[citado 2024 maio 07 ] Available from: https://doi.org/10.1039/D2NJ02666J

    • Vancouver

      Saleem T, Khan S, Yaqub M, Khalid M, Islam M, Rehman MY ur, Rashid M, Shafiq I, Braga AAC, Syed A, Bahkali AH, Trant JF, Shafiq Z. Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study [Internet]. New Journal of Chemistry. 2022 ; 46 18233-18243.[citado 2024 maio 07 ] Available from: https://doi.org/10.1039/D2NJ02666J

  • Artigo de periodico

    Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells (2022)

    Khalid, Muhammad; Anwer, Wajeeha; Adeel, Muhammad; Shafiq, Zahid ; Braga, Ataualpa Albert Carmo ; Assiri, Mohammed; Imran, Muhammad ; Ullah, Aman

    Source: RSC advances. Unidade: IQ

    Subjects: CÉLULAS SOLARES, COMPOSTOS ORGÂNICOS

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    • ABNT

      KHALID, Muhammad et al. Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells. RSC advances, v. 12, p. 29010–29021 art. 29010, 2022Tradução . . Disponível em: https://doi.org/10.1039/d2ra04473k. Acesso em: 07 maio 2024.

    • APA

      Khalid, M., Anwer, W., Adeel, M., Shafiq, Z., Braga, A. A. C., Assiri, M., et al. (2022). Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells. RSC advances, 12, 29010–29021 art. 29010. doi:10.1039/d2ra04473k

    • NLM

      Khalid M, Anwer W, Adeel M, Shafiq Z, Braga AAC, Assiri M, Imran M, Ullah A. Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells [Internet]. RSC advances. 2022 ; 12 29010–29021 art. 29010.[citado 2024 maio 07 ] Available from: https://doi.org/10.1039/d2ra04473k

    • Vancouver

      Khalid M, Anwer W, Adeel M, Shafiq Z, Braga AAC, Assiri M, Imran M, Ullah A. Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells [Internet]. RSC advances. 2022 ; 12 29010–29021 art. 29010.[citado 2024 maio 07 ] Available from: https://doi.org/10.1039/d2ra04473k

  • Artigo de periodico

    Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights (2022)

    Haroon, Muhammad; Akhtar, Tashfeen ; Khalid, Muhammad ; Zahra, Syeda Saniya; Haq, Ihsan-ul ; Assiri, Mohammed A; Imran, Muhammad ; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: INIBIDORES DE ENZIMAS, ESPECTROSCOPIA

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    • ABNT

      HAROON, Muhammad et al. Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights. Journal of Molecular Structure, v. 1270 , p. 1-15, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.133923. Acesso em: 07 maio 2024.

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      Haroon, M., Akhtar, T., Khalid, M., Zahra, S. S., Haq, I. -ul, Assiri, M. A., et al. (2022). Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights. Journal of Molecular Structure, 1270 , 1-15. doi:10.1016/j.molstruc.2022.133923

    • NLM

      Haroon M, Akhtar T, Khalid M, Zahra SS, Haq I-ul, Assiri MA, Imran M, Braga AAC. Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights [Internet]. Journal of Molecular Structure. 2022 ; 1270 1-15.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.molstruc.2022.133923

    • Vancouver

      Haroon M, Akhtar T, Khalid M, Zahra SS, Haq I-ul, Assiri MA, Imran M, Braga AAC. Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights [Internet]. Journal of Molecular Structure. 2022 ; 1270 1-15.[citado 2024 maio 07 ] Available from: https://doi.org/10.1016/j.molstruc.2022.133923

  • Artigo de periodico

    Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach (2022)

    Khalid, Muhammad ; Arshad, Muhammad Nadeem ; Murtaza, Shahzad ; Shafiq, Iqra ; Haroon, Muhammad; Asiri, Abdullah M ; Morais, Sara Figueirêdo de Alcântara ; Braga, Ataualpa Albert Carmo

    Source: RSC-advances. Unidade: IQ

    Subjects: MATERIAIS ÓPTICOS, FIBRA ÓPTICA

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    • ABNT

      KHALID, Muhammad et al. Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach. RSC-advances, v. 12, p. 13412–13427, 2022Tradução . . Disponível em: https://doi.org/10.1039/d2ra01127a. Acesso em: 07 maio 2024.

    • APA

      Khalid, M., Arshad, M. N., Murtaza, S., Shafiq, I., Haroon, M., Asiri, A. M., et al. (2022). Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach. RSC-advances, 12, 13412–13427. doi:10.1039/d2ra01127a

    • NLM

      Khalid M, Arshad MN, Murtaza S, Shafiq I, Haroon M, Asiri AM, Morais SF de A, Braga AAC. Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach [Internet]. RSC-advances. 2022 ; 12 13412–13427.[citado 2024 maio 07 ] Available from: https://doi.org/10.1039/d2ra01127a

    • Vancouver

      Khalid M, Arshad MN, Murtaza S, Shafiq I, Haroon M, Asiri AM, Morais SF de A, Braga AAC. Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach [Internet]. RSC-advances. 2022 ; 12 13412–13427.[citado 2024 maio 07 ] Available from: https://doi.org/10.1039/d2ra01127a

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