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Filtros : "IQ" "BRAGA, ATAUALPA ALBERT CARMO" Limpar

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  • Artigo de periodico

    V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells (2024)

    Khalid, Muhammad; Shafiq, Iqra ; Imran, Muhammad ; Jawaria, Rifat; Braga, Ataualpa Albert Carmo

    Source: Synthetic Metals. Unidade: IQ

    Subjects: CÉLULAS SOLARES, ELÉTRONS

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      KHALID, Muhammad et al. V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells. Synthetic Metals, v. 303, p. 1-10 art. 117548, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.synthmet.2024.117548. Acesso em: 23 abr. 2024.

    • APA

      Khalid, M., Shafiq, I., Imran, M., Jawaria, R., & Braga, A. A. C. (2024). V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells. Synthetic Metals, 303, 1-10 art. 117548. doi:10.1016/j.synthmet.2024.117548

    • NLM

      Khalid M, Shafiq I, Imran M, Jawaria R, Braga AAC. V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells [Internet]. Synthetic Metals. 2024 ; 303 1-10 art. 117548.[citado 2024 abr. 23 ] Available from: https://dx.doi.org/10.1016/j.synthmet.2024.117548

    • Vancouver

      Khalid M, Shafiq I, Imran M, Jawaria R, Braga AAC. V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells [Internet]. Synthetic Metals. 2024 ; 303 1-10 art. 117548.[citado 2024 abr. 23 ] Available from: https://dx.doi.org/10.1016/j.synthmet.2024.117548

  • Artigo de periodico

    Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study (2019)

    Batista, Ana Paula de Lima; Oliveira Filho, Antonio Gustavo Sampaio de ; Braga, Ataualpa Albert Carmo

    Source: New Journal of Chemistry. Unidades: FFCLRP, IQ

    Subjects: ESCÂNDIO, LIGANTES

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      BATISTA, Ana Paula de Lima e OLIVEIRA FILHO, Antonio Gustavo Sampaio de e BRAGA, Ataualpa Albert Carmo. Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study. New Journal of Chemistry, v. 43, n. 31, p. 12257-12263, 2019Tradução . . Disponível em: https://pubs-rsc-org.ez67.periodicos.capes.gov.br/en/content/articlelanding/2019/nj/c9nj02760b#!divAbstract. Acesso em: 23 abr. 2024.

    • APA

      Batista, A. P. de L., Oliveira Filho, A. G. S. de, & Braga, A. A. C. (2019). Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study. New Journal of Chemistry, 43( 31), 12257-12263. Recuperado de https://pubs-rsc-org.ez67.periodicos.capes.gov.br/en/content/articlelanding/2019/nj/c9nj02760b#!divAbstract

    • NLM

      Batista AP de L, Oliveira Filho AGS de, Braga AAC. Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study [Internet]. New Journal of Chemistry. 2019 ; 43( 31): 12257-12263.[citado 2024 abr. 23 ] Available from: https://pubs-rsc-org.ez67.periodicos.capes.gov.br/en/content/articlelanding/2019/nj/c9nj02760b#!divAbstract

    • Vancouver

      Batista AP de L, Oliveira Filho AGS de, Braga AAC. Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study [Internet]. New Journal of Chemistry. 2019 ; 43( 31): 12257-12263.[citado 2024 abr. 23 ] Available from: https://pubs-rsc-org.ez67.periodicos.capes.gov.br/en/content/articlelanding/2019/nj/c9nj02760b#!divAbstract

  • Artigo de periodico

    Unusual photooxidation of s-bonded mercaptopyridine in a mixed ligand Ruthenium(II) complex with terpyridine and bipyridine ligands (2018)

    Silva, Maria Rosana Evaristo da; Auvray, Thomas; Laramée-Milette, Baptista; Franco, Maurício Portiolli; Braga, Ataualpa Albert Carmo ; Toma, Henrique Eisi ; Hanan, Garry S

    Source: Inorganic Chemistry. Unidade: IQ

    Subjects: RUTÊNIO, FOTOLUMINESCÊNCIA

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      SILVA, Maria Rosana Evaristo da et al. Unusual photooxidation of s-bonded mercaptopyridine in a mixed ligand Ruthenium(II) complex with terpyridine and bipyridine ligands. Inorganic Chemistry, v. 57, n. 9, p. 4898-4905, 2018Tradução . . Disponível em: https://doi.org/10.1021/acs.inorgchem.7b02965. Acesso em: 23 abr. 2024.

    • APA

      Silva, M. R. E. da, Auvray, T., Laramée-Milette, B., Franco, M. P., Braga, A. A. C., Toma, H. E., & Hanan, G. S. (2018). Unusual photooxidation of s-bonded mercaptopyridine in a mixed ligand Ruthenium(II) complex with terpyridine and bipyridine ligands. Inorganic Chemistry, 57( 9), 4898-4905. doi:10.1021/acs.inorgchem.7b02965

    • NLM

      Silva MRE da, Auvray T, Laramée-Milette B, Franco MP, Braga AAC, Toma HE, Hanan GS. Unusual photooxidation of s-bonded mercaptopyridine in a mixed ligand Ruthenium(II) complex with terpyridine and bipyridine ligands [Internet]. Inorganic Chemistry. 2018 ; 57( 9): 4898-4905.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1021/acs.inorgchem.7b02965

    • Vancouver

      Silva MRE da, Auvray T, Laramée-Milette B, Franco MP, Braga AAC, Toma HE, Hanan GS. Unusual photooxidation of s-bonded mercaptopyridine in a mixed ligand Ruthenium(II) complex with terpyridine and bipyridine ligands [Internet]. Inorganic Chemistry. 2018 ; 57( 9): 4898-4905.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1021/acs.inorgchem.7b02965

  • Artigo de periodico

    Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach (2022)

    Lima, Lucas Welington de ; Morais, Sara Figueirêdo de Alcântara ; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Modeling. Unidade: IQ

    Subjects: CATALISADORES, ZINCO

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    • ABNT

      LIMA, Lucas Welington de e MORAIS, Sara Figueirêdo de Alcântara e BRAGA, Ataualpa Albert Carmo. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach. Journal of Molecular Modeling, v. 28, p. 1-13 art. 314, 2022Tradução . . Disponível em: https://doi.org/10.21203/rs.3.rs-1713986/v1. Acesso em: 23 abr. 2024.

    • APA

      Lima, L. W. de, Morais, S. F. de A., & Braga, A. A. C. (2022). Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach. Journal of Molecular Modeling, 28, 1-13 art. 314. doi:10.21203/rs.3.rs-1713986/v1

    • NLM

      Lima LW de, Morais SF de A, Braga AAC. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach [Internet]. Journal of Molecular Modeling. 2022 ; 28 1-13 art. 314.[citado 2024 abr. 23 ] Available from: https://doi.org/10.21203/rs.3.rs-1713986/v1

    • Vancouver

      Lima LW de, Morais SF de A, Braga AAC. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach [Internet]. Journal of Molecular Modeling. 2022 ; 28 1-13 art. 314.[citado 2024 abr. 23 ] Available from: https://doi.org/10.21203/rs.3.rs-1713986/v1

  • Artigo de periodico

    Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models (2017)

    Silva, Vitor Hugo Menezes da; Batista, Ana Paula de Lima; Navarro, Oscar; Braga, Ataualpa Albert Carmo

    Source: Journal of Computational Chemistry. Unidade: IQ

    Subjects: PALÁDIO, CATÁLISE

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      SILVA, Vitor Hugo Menezes da et al. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models. Journal of Computational Chemistry, v. 38, n. 28, p. 2371-2377, 2017Tradução . . Disponível em: https://doi.org/10.1002/jcc.24867. Acesso em: 23 abr. 2024.

    • APA

      Silva, V. H. M. da, Batista, A. P. de L., Navarro, O., & Braga, A. A. C. (2017). Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models. Journal of Computational Chemistry, 38( 28), 2371-2377. doi:10.1002/jcc.24867

    • NLM

      Silva VHM da, Batista AP de L, Navarro O, Braga AAC. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models [Internet]. Journal of Computational Chemistry. 2017 ; 38( 28): 2371-2377.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1002/jcc.24867

    • Vancouver

      Silva VHM da, Batista AP de L, Navarro O, Braga AAC. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models [Internet]. Journal of Computational Chemistry. 2017 ; 38( 28): 2371-2377.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1002/jcc.24867

  • Trabalho de evento-resumo

    Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed heck reactions: exploring density functionals methods and models (2017)

    Silva, Vitor Henrique Marques da; Batista, Ana Paula de Lima; Navarro, Oscar; Braga, Ataualpa Albert Carmo

    Source: Resumos. Conference titles: Simpósio Brasileiro de Química Teórica/SBQT. Unidade: IQ

    Subjects: COMPOSTOS HETEROCÍCLICOS, QUÍMICA TEÓRICA

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    • ABNT

      SILVA, Vitor Henrique Marques da et al. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed heck reactions: exploring density functionals methods and models. 2017, Anais.. São Paulo: IF/USP, 2017. . Acesso em: 23 abr. 2024.

    • APA

      Silva, V. H. M. da, Batista, A. P. de L., Navarro, O., & Braga, A. A. C. (2017). Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed heck reactions: exploring density functionals methods and models. In Resumos. São Paulo: IF/USP.

    • NLM

      Silva VHM da, Batista AP de L, Navarro O, Braga AAC. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed heck reactions: exploring density functionals methods and models. Resumos. 2017 ;[citado 2024 abr. 23 ]

    • Vancouver

      Silva VHM da, Batista AP de L, Navarro O, Braga AAC. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed heck reactions: exploring density functionals methods and models. Resumos. 2017 ;[citado 2024 abr. 23 ]

  • Trabalho de evento-resumo

    Theoretical study of the Pd-catalyzed O-methyl-N-phenilcarbamate direct arylation (2017)

    Watanabe, Daniel Gianfranco; Braga, Ataualpa Albert Carmo

    Source: Proceedings. Conference titles: World Chemistry Congress. Unidade: IQ

    Subjects: SÍNTESE ORGÂNICA, CATÁLISE

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      WATANABE, Daniel Gianfranco e BRAGA, Ataualpa Albert Carmo. Theoretical study of the Pd-catalyzed O-methyl-N-phenilcarbamate direct arylation. 2017, Anais.. Durham: International Union of Pure and Applied Chemistry (IUPAC), 2017. Disponível em: http://www.neopixdmi.com.br/@mci/iupac2017/. Acesso em: 23 abr. 2024.

    • APA

      Watanabe, D. G., & Braga, A. A. C. (2017). Theoretical study of the Pd-catalyzed O-methyl-N-phenilcarbamate direct arylation. In Proceedings. Durham: International Union of Pure and Applied Chemistry (IUPAC). Recuperado de http://www.neopixdmi.com.br/@mci/iupac2017/

    • NLM

      Watanabe DG, Braga AAC. Theoretical study of the Pd-catalyzed O-methyl-N-phenilcarbamate direct arylation [Internet]. Proceedings. 2017 ;[citado 2024 abr. 23 ] Available from: http://www.neopixdmi.com.br/@mci/iupac2017/

    • Vancouver

      Watanabe DG, Braga AAC. Theoretical study of the Pd-catalyzed O-methyl-N-phenilcarbamate direct arylation [Internet]. Proceedings. 2017 ;[citado 2024 abr. 23 ] Available from: http://www.neopixdmi.com.br/@mci/iupac2017/

  • 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: 23 abr. 2024.

    • APA

      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 abr. 23 ] 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 abr. 23 ] Available from: https://dx.doi.org/10.1021/acsomega.3c04774

  • Artigo de periodico

    Theoretical expedition for enhancing photovoltaic performance: DFT investigation of benzo[c][1,2,5] thiadiazole-based scaffolds for organic solar cells (2024)

    Khalid, Muhammad ; Sagir, Muhammad; Zahid, Muhammad; Morais, Sara Figueirêdo de Alcântara ; Saqib, Muhammad ; Ullah, Sami; Munawar, Khurram Shahzad ; Braga, Ataualpa Albert Carmo ; Assiri, Mohammed Ali

    Source: Industrial and Engineering Chemistry Research. Unidade: IQ

    Subjects: ENERGIA ELÉTRICA, MOLÉCULA, ENERGIA SOLAR

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      KHALID, Muhammad et al. Theoretical expedition for enhancing photovoltaic performance: DFT investigation of benzo[c][1,2,5] thiadiazole-based scaffolds for organic solar cells. Industrial and Engineering Chemistry Research, v. 63, n. 6, p. 2726–2739, 2024Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.iecr.3c04133. Acesso em: 23 abr. 2024.

    • APA

      Khalid, M., Sagir, M., Zahid, M., Morais, S. F. de A., Saqib, M., Ullah, S., et al. (2024). Theoretical expedition for enhancing photovoltaic performance: DFT investigation of benzo[c][1,2,5] thiadiazole-based scaffolds for organic solar cells. Industrial and Engineering Chemistry Research, 63( 6), 2726–2739. doi:10.1021/acs.iecr.3c04133

    • NLM

      Khalid M, Sagir M, Zahid M, Morais SF de A, Saqib M, Ullah S, Munawar KS, Braga AAC, Assiri MA. Theoretical expedition for enhancing photovoltaic performance: DFT investigation of benzo[c][1,2,5] thiadiazole-based scaffolds for organic solar cells [Internet]. Industrial and Engineering Chemistry Research. 2024 ; 63( 6): 2726–2739.[citado 2024 abr. 23 ] Available from: https://dx.doi.org/10.1021/acs.iecr.3c04133

    • Vancouver

      Khalid M, Sagir M, Zahid M, Morais SF de A, Saqib M, Ullah S, Munawar KS, Braga AAC, Assiri MA. Theoretical expedition for enhancing photovoltaic performance: DFT investigation of benzo[c][1,2,5] thiadiazole-based scaffolds for organic solar cells [Internet]. Industrial and Engineering Chemistry Research. 2024 ; 63( 6): 2726–2739.[citado 2024 abr. 23 ] Available from: https://dx.doi.org/10.1021/acs.iecr.3c04133

  • 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: 23 abr. 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 abr. 23 ] 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 abr. 23 ] Available from: https://doi.org/10.1007/s13369-023-08136-6

  • Artigo de periodico

    The role of cyclobutenes in gold(I)-catalysed skeletal rearrangement of 1,6-enynes (2012)

    Escribano Cuesta, Ana; Pérez Galán, Patricia; Herrero Gomez, Elena; Sekine, Masaki; Braga, Ataualpa Albert Carmo ; Maseras, Feliu; Echavarren, Antonio M

    Source: Organic & Biomolecular Chemistry. Unidade: IQ

    Subjects: RAIOS X, OURO

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      ESCRIBANO CUESTA, Ana et al. The role of cyclobutenes in gold(I)-catalysed skeletal rearrangement of 1,6-enynes. Organic & Biomolecular Chemistry, v. 10, n. 30, p. 6105-6111, 2012Tradução . . Disponível em: https://doi.org/10.1039/c2ob25419k. Acesso em: 23 abr. 2024.

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      Escribano Cuesta, A., Pérez Galán, P., Herrero Gomez, E., Sekine, M., Braga, A. A. C., Maseras, F., & Echavarren, A. M. (2012). The role of cyclobutenes in gold(I)-catalysed skeletal rearrangement of 1,6-enynes. Organic & Biomolecular Chemistry, 10( 30), 6105-6111. doi:10.1039/c2ob25419k

    • NLM

      Escribano Cuesta A, Pérez Galán P, Herrero Gomez E, Sekine M, Braga AAC, Maseras F, Echavarren AM. The role of cyclobutenes in gold(I)-catalysed skeletal rearrangement of 1,6-enynes [Internet]. Organic & Biomolecular Chemistry. 2012 ; 10( 30): 6105-6111.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1039/c2ob25419k

    • Vancouver

      Escribano Cuesta A, Pérez Galán P, Herrero Gomez E, Sekine M, Braga AAC, Maseras F, Echavarren AM. The role of cyclobutenes in gold(I)-catalysed skeletal rearrangement of 1,6-enynes [Internet]. Organic & Biomolecular Chemistry. 2012 ; 10( 30): 6105-6111.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1039/c2ob25419k

  • Artigo de periodico

    The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells (2023)

    Shafiq, Iqra ; Khalid, Muhammad; Muneer, Malaika; Asghar, Muhammad Adnan ; Baby, Rabia; Ahmed, Sarfraz ; Ahamad, Tansir; Morais, Sara Figueirêdo de Alcântara ; Braga, Ataualpa Albert Carmo

    Source: Materials Chemistry and Physics. Unidade: IQ

    Subjects: CÉLULAS SOLARES, PROPRIEDADES ÓPTICAS DA SOLUÇÃO, FULERENO

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      SHAFIQ, Iqra et al. The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells. Materials Chemistry and Physics, v. 308, p. 1-13 art. 128154, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.matchemphys.2023.128154. Acesso em: 23 abr. 2024.

    • APA

      Shafiq, I., Khalid, M., Muneer, M., Asghar, M. A., Baby, R., Ahmed, S., et al. (2023). The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells. Materials Chemistry and Physics, 308, 1-13 art. 128154. doi:10.1016/j.matchemphys.2023.128154

    • NLM

      Shafiq I, Khalid M, Muneer M, Asghar MA, Baby R, Ahmed S, Ahamad T, Morais SF de A, Braga AAC. The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells [Internet]. Materials Chemistry and Physics. 2023 ; 308 1-13 art. 128154.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.matchemphys.2023.128154

    • Vancouver

      Shafiq I, Khalid M, Muneer M, Asghar MA, Baby R, Ahmed S, Ahamad T, Morais SF de A, Braga AAC. The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells [Internet]. Materials Chemistry and Physics. 2023 ; 308 1-13 art. 128154.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.matchemphys.2023.128154

  • Artigo de periodico

    Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide (2018)

    Shahid, Muhammad; Salim, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: ORBITAL MOLECULAR, LIGAÇÕES QUÍMICAS

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      SHAHID, Muhammad et al. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide. Journal of Molecular Structure, v. 1161, p. 66-75, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2018.02.043. Acesso em: 23 abr. 2024.

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      Shahid, M., Salim, M., Khalid, M., Tahir, M. N., Khan, M. U., & Braga, A. A. C. (2018). Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide. Journal of Molecular Structure, 1161, 66-75. doi:10.1016/j.molstruc.2018.02.043

    • NLM

      Shahid M, Salim M, Khalid M, Tahir MN, Khan MU, Braga AAC. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide [Internet]. Journal of Molecular Structure. 2018 ; 1161 66-75.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2018.02.043

    • Vancouver

      Shahid M, Salim M, Khalid M, Tahir MN, Khan MU, Braga AAC. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide [Internet]. Journal of Molecular Structure. 2018 ; 1161 66-75.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2018.02.043

  • 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: 23 abr. 2024.

    • APA

      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 abr. 23 ] 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 abr. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2022.133923

  • Artigo de periodico

    Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand (2017)

    Naseem, Saira; Khalid, Muhammad; Tahir, Muhammad Nawaz; Mohammad A. Halim; Braga, Ataualpa Albert Carmo ; Naseer, Muhammad Moazzam; Shafiq, Zahid

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: DIFRAÇÃO POR RAIOS X, ESPECTROSCOPIA

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    • ABNT

      NASEEM, Saira et al. Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand. Journal of Molecular Structure, v. 1143, p. 235-244, 2017Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2017.04.093. Acesso em: 23 abr. 2024.

    • APA

      Naseem, S., Khalid, M., Tahir, M. N., Mohammad A. Halim,, Braga, A. A. C., Naseer, M. M., & Shafiq, Z. (2017). Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand. Journal of Molecular Structure, 1143, 235-244. doi:10.1016/j.molstruc.2017.04.093

    • NLM

      Naseem S, Khalid M, Tahir MN, Mohammad A. Halim, Braga AAC, Naseer MM, Shafiq Z. Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand [Internet]. Journal of Molecular Structure. 2017 ; 1143 235-244.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2017.04.093

    • Vancouver

      Naseem S, Khalid M, Tahir MN, Mohammad A. Halim, Braga AAC, Naseer MM, Shafiq Z. Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand [Internet]. Journal of Molecular Structure. 2017 ; 1143 235-244.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2017.04.093

  • Artigo de periodico

    Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses (2018)

    Arshad, Muhammad Nadeem; Birinji, Abdulhadi Salih; Khalid, Muhammad; Asiri, Abdullah M; Al-Amry, Khalid A; Aqlan, Faisal M. S; Braga, Ataualpa Albert Carmo

    Source: Spectrochimica Acta A. Unidade: IQ

    Subjects: ORBITAL MOLECULAR, ESPECTROSCOPIA MOLECULAR

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    • ABNT

      ARSHAD, Muhammad Nadeem et al. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses. Spectrochimica Acta A, v. 202, p. 146-158, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2018.04.069. Acesso em: 23 abr. 2024.

    • APA

      Arshad, M. N., Birinji, A. S., Khalid, M., Asiri, A. M., Al-Amry, K. A., Aqlan, F. M. S., & Braga, A. A. C. (2018). Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses. Spectrochimica Acta A, 202, 146-158. doi:10.1016/j.saa.2018.04.069

    • NLM

      Arshad MN, Birinji AS, Khalid M, Asiri AM, Al-Amry KA, Aqlan FMS, Braga AAC. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses [Internet]. Spectrochimica Acta A. 2018 ; 202 146-158.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.saa.2018.04.069

    • Vancouver

      Arshad MN, Birinji AS, Khalid M, Asiri AM, Al-Amry KA, Aqlan FMS, Braga AAC. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses [Internet]. Spectrochimica Acta A. 2018 ; 202 146-158.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.saa.2018.04.069

  • 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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    • ABNT

      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: 23 abr. 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 abr. 23 ] 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 abr. 23 ] Available from: https://doi.org/10.1039/d2ra07134g

  • Artigo de periodico

    Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds (2018)

    Sumrra, Sajjad H; Mushtaq, Fazila; Khalid, Muhammad; Raza, Muhammad Asam; Nazar, Muhammad Faizan; Ali, Bakhat; Braga, Ataualpa Albert Carmo

    Source: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Unidade: IQ

    Subjects: ENZIMAS, ANTIOXIDANTES, ORBITAL MOLECULAR

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    • ABNT

      SUMRRA, Sajjad H et al. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 190, p. 197-207, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2017.09.019. Acesso em: 23 abr. 2024.

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      Sumrra, S. H., Mushtaq, F., Khalid, M., Raza, M. A., Nazar, M. F., Ali, B., & Braga, A. A. C. (2018). Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 190, 197-207. doi:10.1016/j.saa.2017.09.019

    • NLM

      Sumrra SH, Mushtaq F, Khalid M, Raza MA, Nazar MF, Ali B, Braga AAC. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2018 ; 190 197-207.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.saa.2017.09.019

    • Vancouver

      Sumrra SH, Mushtaq F, Khalid M, Raza MA, Nazar MF, Ali B, Braga AAC. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2018 ; 190 197-207.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.saa.2017.09.019

  • Artigo de periodico

    Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5- trihydroxybenzoate -methanol (DETM) (2019)

    Tahir, Muhammad Nawaz; Mirza, Shafaat Hussain; khalid, Muhammad; Ali, Akbar; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: CRISTALOGRAFIA FÍSICA, METANOL

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    • ABNT

      TAHIR, Muhammad Nawaz et al. Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5- trihydroxybenzoate -methanol (DETM). Journal of Molecular Structure, v. 1180, p. 119-126, 2019Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2018.11.089. Acesso em: 23 abr. 2024.

    • APA

      Tahir, M. N., Mirza, S. H., khalid, M., Ali, A., Khan, M. U., & Braga, A. A. C. (2019). Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5- trihydroxybenzoate -methanol (DETM). Journal of Molecular Structure, 1180, 119-126. doi:10.1016/j.molstruc.2018.11.089

    • NLM

      Tahir MN, Mirza SH, khalid M, Ali A, Khan MU, Braga AAC. Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5- trihydroxybenzoate -methanol (DETM) [Internet]. Journal of Molecular Structure. 2019 ; 1180 119-126.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2018.11.089

    • Vancouver

      Tahir MN, Mirza SH, khalid M, Ali A, Khan MU, Braga AAC. Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5- trihydroxybenzoate -methanol (DETM) [Internet]. Journal of Molecular Structure. 2019 ; 1180 119-126.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1016/j.molstruc.2018.11.089

  • Artigo de periodico

    Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine (2022)

    Farooq, Rabia; Batool, Zahra; Khalid, Muhammad; Khan, Muhammad Usman ; Braga, Ataualpa Albert Carmo ; Ragab, Ahmed H; Al-Mhyawi, Saedah R ; Muhammad, Gulzar ; Shafiq, Zahid

    Source: RSC Advances. Unidade: IQ

    Subjects: ANÁLISE ÓTICA, COMPOSTOS ORGÂNICOS

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    • ABNT

      FAROOQ, Rabia et al. Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine. RSC Advances, v. 12, p. 32185–32196, 2022Tradução . . Disponível em: https://doi.org/10.1039/d2ra05844h. Acesso em: 23 abr. 2024.

    • APA

      Farooq, R., Batool, Z., Khalid, M., Khan, M. U., Braga, A. A. C., Ragab, A. H., et al. (2022). Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine. RSC Advances, 12, 32185–32196. doi:10.1039/d2ra05844h

    • NLM

      Farooq R, Batool Z, Khalid M, Khan MU, Braga AAC, Ragab AH, Al-Mhyawi SR, Muhammad G, Shafiq Z. Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine [Internet]. RSC Advances. 2022 ; 12 32185–32196.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1039/d2ra05844h

    • Vancouver

      Farooq R, Batool Z, Khalid M, Khan MU, Braga AAC, Ragab AH, Al-Mhyawi SR, Muhammad G, Shafiq Z. Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine [Internet]. RSC Advances. 2022 ; 12 32185–32196.[citado 2024 abr. 23 ] Available from: https://doi.org/10.1039/d2ra05844h

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