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

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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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    • ABNT

      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: 16 abr. 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 abr. 16 ] 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 abr. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2023.135948

  • Trabalho de evento-resumo

    Computational study of the electrocatalytic CO2 reduction reaction using a non-noble metal complex (2023)

    Garcia, Gabriela ; Braga, Ataualpa Albert Carmo

    Source: Anais. Conference titles: Reunião Anual da Sociedade Brasileira de Química/RASBQ. Unidade: IQ

    Subjects: ELETROCATÁLISE, DIÓXIDO DE CARBONO

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    • ABNT

      GARCIA, Gabriela e BRAGA, Ataualpa Albert Carmo. Computational study of the electrocatalytic CO2 reduction reaction using a non-noble metal complex. 2023, Anais.. São Paulo: Sociedade Brasileira de Química/SBQ, 2023. Disponível em: https://www.sbq.org.br/46ra/anexos/anais-46rasbq.pdf. Acesso em: 16 abr. 2024.

    • APA

      Garcia, G., & Braga, A. A. C. (2023). Computational study of the electrocatalytic CO2 reduction reaction using a non-noble metal complex. In Anais. São Paulo: Sociedade Brasileira de Química/SBQ. Recuperado de https://www.sbq.org.br/46ra/anexos/anais-46rasbq.pdf

    • NLM

      Garcia G, Braga AAC. Computational study of the electrocatalytic CO2 reduction reaction using a non-noble metal complex [Internet]. Anais. 2023 ;[citado 2024 abr. 16 ] Available from: https://www.sbq.org.br/46ra/anexos/anais-46rasbq.pdf

    • Vancouver

      Garcia G, Braga AAC. Computational study of the electrocatalytic CO2 reduction reaction using a non-noble metal complex [Internet]. Anais. 2023 ;[citado 2024 abr. 16 ] Available from: https://www.sbq.org.br/46ra/anexos/anais-46rasbq.pdf

  • Artigo de periodico

    Mechanisms for the oxidative addition of palladium(0) complexes to arenediazonium salts (2023)

    Esteves, Henrique; Silva, Vitor Hugo Menezes da ; Correia, Carlos Roque Duarte ; Braga, Ataualpa Albert Carmo

    Source: Organometallics. Unidade: IQ

    Subjects: COMPOSTOS AROMÁTICOS, LIGANTES, PALÁDIO

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      ESTEVES, Henrique et al. Mechanisms for the oxidative addition of palladium(0) complexes to arenediazonium salts. Organometallics, v. 42, n. 22, p. 3178-3191, 2023Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.organomet.3c00264. Acesso em: 16 abr. 2024.

    • APA

      Esteves, H., Silva, V. H. M. da, Correia, C. R. D., & Braga, A. A. C. (2023). Mechanisms for the oxidative addition of palladium(0) complexes to arenediazonium salts. Organometallics, 42( 22), 3178-3191. doi:10.1021/acs.organomet.3c00264

    • NLM

      Esteves H, Silva VHM da, Correia CRD, Braga AAC. Mechanisms for the oxidative addition of palladium(0) complexes to arenediazonium salts [Internet]. Organometallics. 2023 ; 42( 22): 3178-3191.[citado 2024 abr. 16 ] Available from: https://dx.doi.org/10.1021/acs.organomet.3c00264

    • Vancouver

      Esteves H, Silva VHM da, Correia CRD, Braga AAC. Mechanisms for the oxidative addition of palladium(0) complexes to arenediazonium salts [Internet]. Organometallics. 2023 ; 42( 22): 3178-3191.[citado 2024 abr. 16 ] Available from: https://dx.doi.org/10.1021/acs.organomet.3c00264

  • Artigo de periodico

    A coumarin based Schiff Base: an effective colorimetric sensor for selective detection of F– ion in real samples and DFT studies (2023)

    Ahmed, Nadeem; Zareen, Wajeeha; Shafiq, Zahid ; Morais, Sara Figueirêdo de Alcântara ; Khalid, Muhammad ; Braga, Ataualpa Albert Carmo ; Munawar, Khurram Shahzad ; Yong, Ye

    Source: Spectrochimica Acta Part A. Unidade: IQ

    Subjects: CIRCUITOS LÓGICOS, ÍONS

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    • ABNT

      AHMED, Nadeem et al. A coumarin based Schiff Base: an effective colorimetric sensor for selective detection of F– ion in real samples and DFT studies. Spectrochimica Acta Part A, v. 286, p. 1-13 art. 121964, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2022.121964. Acesso em: 16 abr. 2024.

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      Ahmed, N., Zareen, W., Shafiq, Z., Morais, S. F. de A., Khalid, M., Braga, A. A. C., et al. (2023). A coumarin based Schiff Base: an effective colorimetric sensor for selective detection of F– ion in real samples and DFT studies. Spectrochimica Acta Part A, 286, 1-13 art. 121964. doi:10.1016/j.saa.2022.121964

    • NLM

      Ahmed N, Zareen W, Shafiq Z, Morais SF de A, Khalid M, Braga AAC, Munawar KS, Yong Y. A coumarin based Schiff Base: an effective colorimetric sensor for selective detection of F– ion in real samples and DFT studies [Internet]. Spectrochimica Acta Part A. 2023 ; 286 1-13 art. 121964.[citado 2024 abr. 16 ] Available from: https://doi.org/10.1016/j.saa.2022.121964

    • Vancouver

      Ahmed N, Zareen W, Shafiq Z, Morais SF de A, Khalid M, Braga AAC, Munawar KS, Yong Y. A coumarin based Schiff Base: an effective colorimetric sensor for selective detection of F– ion in real samples and DFT studies [Internet]. Spectrochimica Acta Part A. 2023 ; 286 1-13 art. 121964.[citado 2024 abr. 16 ] Available from: https://doi.org/10.1016/j.saa.2022.121964

  • Artigo de periodico

    Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: efficient organic solar cells (2023)

    Khalid, Muhammad; Mustafa, Ayesha; Ahmed, Sarfraz; Asghar, Muhammad Adnan; Ahamad, Tansir ; Braga, Ataualpa Albert Carmo ; Ojha, Suvash Chandra

    Source: Arabian Journal of Chemistry. Unidade: IQ

    Subjects: CÉLULAS SOLARES, QUÍMICA QUÂNTICA

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    • ABNT

      KHALID, Muhammad et al. Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: efficient organic solar cells. Arabian Journal of Chemistry, v. 16, p. 1-15 art. 105271, 2023Tradução . . Disponível em: https://dx.doi.org/10.1016/j.arabjc.2023.105271. Acesso em: 16 abr. 2024.

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      Khalid, M., Mustafa, A., Ahmed, S., Asghar, M. A., Ahamad, T., Braga, A. A. C., & Ojha, S. C. (2023). Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: efficient organic solar cells. Arabian Journal of Chemistry, 16, 1-15 art. 105271. doi:10.1016/j.arabjc.2023.105271

    • NLM

      Khalid M, Mustafa A, Ahmed S, Asghar MA, Ahamad T, Braga AAC, Ojha SC. Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: efficient organic solar cells [Internet]. Arabian Journal of Chemistry. 2023 ; 16 1-15 art. 105271.[citado 2024 abr. 16 ] Available from: https://dx.doi.org/10.1016/j.arabjc.2023.105271

    • Vancouver

      Khalid M, Mustafa A, Ahmed S, Asghar MA, Ahamad T, Braga AAC, Ojha SC. Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: efficient organic solar cells [Internet]. Arabian Journal of Chemistry. 2023 ; 16 1-15 art. 105271.[citado 2024 abr. 16 ] Available from: https://dx.doi.org/10.1016/j.arabjc.2023.105271

  • 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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    • ABNT

      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: 16 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. 16 ] 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. 16 ] 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: 16 abr. 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 abr. 16 ] 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 abr. 16 ] 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: 16 abr. 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 abr. 16 ] 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 abr. 16 ] Available from: https://dx.doi.org/10.1080/10406638.2023.2235871

  • 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: 16 abr. 2024.

    • APA

      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 abr. 16 ] 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 abr. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2023.135798

  • Artigo de periodico

    A comprehensive benchmark investigation of quantum chemical methods for carbocations (2023)

    Oliveira, Marcelo T. de ; Alves, Júlia M. A; Vrech, Natália Lussari ; Braga, Ataualpa Albert Carmo ; Barboza, Cristina A

    Source: Physical Chemistry Chemical Physics. Unidade: IQ

    Assunto: QUÍMICA QUÂNTICA

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      OLIVEIRA, Marcelo T. de et al. A comprehensive benchmark investigation of quantum chemical methods for carbocations. Physical Chemistry Chemical Physics, v. 25, n. 3, p. 1903–1922, 2023Tradução . . Disponível em: https://doi.org/10.1039/d2cp04603b. Acesso em: 16 abr. 2024.

    • APA

      Oliveira, M. T. de, Alves, J. M. A., Vrech, N. L., Braga, A. A. C., & Barboza, C. A. (2023). A comprehensive benchmark investigation of quantum chemical methods for carbocations. Physical Chemistry Chemical Physics, 25( 3), 1903–1922. doi:10.1039/d2cp04603b

    • NLM

      Oliveira MT de, Alves JMA, Vrech NL, Braga AAC, Barboza CA. A comprehensive benchmark investigation of quantum chemical methods for carbocations [Internet]. Physical Chemistry Chemical Physics. 2023 ; 25( 3): 1903–1922.[citado 2024 abr. 16 ] Available from: https://doi.org/10.1039/d2cp04603b

    • Vancouver

      Oliveira MT de, Alves JMA, Vrech NL, Braga AAC, Barboza CA. A comprehensive benchmark investigation of quantum chemical methods for carbocations [Internet]. Physical Chemistry Chemical Physics. 2023 ; 25( 3): 1903–1922.[citado 2024 abr. 16 ] Available from: https://doi.org/10.1039/d2cp04603b

  • 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: 16 abr. 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 abr. 16 ] 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 abr. 16 ] Available from: https://dx.doi.org/10.1039/d3ra04858f

  • 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: 16 abr. 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 abr. 16 ] 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 abr. 16 ] 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: 16 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. 16 ] 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. 16 ] 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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    • ABNT

      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: 16 abr. 2024.

    • APA

      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 abr. 16 ] 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 abr. 16 ] 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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    • ABNT

      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: 16 abr. 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 abr. 16 ] 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 abr. 16 ] 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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    • ABNT

      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: 16 abr. 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 abr. 16 ] 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 abr. 16 ] 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: 16 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. 16 ] 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. 16 ] Available from: https://dx.doi.org/10.1021/acsomega.3c04774

  • 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: 16 abr. 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 abr. 16 ] 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 abr. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134208

  • 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: 16 abr. 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 abr. 16 ] 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 abr. 16 ] Available from: https://dx.doi.org/10.1038/s41598-023-44327-9

  • Trabalho de evento-resumo

    Investigação computacional do efeito de substituintes em ligantes pinça na hidrogenação catalítica do CO2 (2023)

    Guimarães, Ana Beatriz Rocha; Braga, Ataualpa Albert Carmo

    Source: Anais. Conference titles: Congresso Brasileiro de Catálise/CBCat. Unidade: IQ

    Subjects: HIDROGENAÇÃO, CATÁLISE

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    • ABNT

      GUIMARÃES, Ana Beatriz Rocha e BRAGA, Ataualpa Albert Carmo. Investigação computacional do efeito de substituintes em ligantes pinça na hidrogenação catalítica do CO2. 2023, Anais.. Rio de Janeiro: Sociedade Brasileira de Catálise/SBCat, 2023. Disponível em: https://submissao.cbcat.sbcat.org.br/index.php/2023-cbcat/article/view/419/134. Acesso em: 16 abr. 2024.

    • APA

      Guimarães, A. B. R., & Braga, A. A. C. (2023). Investigação computacional do efeito de substituintes em ligantes pinça na hidrogenação catalítica do CO2. In Anais. Rio de Janeiro: Sociedade Brasileira de Catálise/SBCat. Recuperado de https://submissao.cbcat.sbcat.org.br/index.php/2023-cbcat/article/view/419/134

    • NLM

      Guimarães ABR, Braga AAC. Investigação computacional do efeito de substituintes em ligantes pinça na hidrogenação catalítica do CO2 [Internet]. Anais. 2023 ;[citado 2024 abr. 16 ] Available from: https://submissao.cbcat.sbcat.org.br/index.php/2023-cbcat/article/view/419/134

    • Vancouver

      Guimarães ABR, Braga AAC. Investigação computacional do efeito de substituintes em ligantes pinça na hidrogenação catalítica do CO2 [Internet]. Anais. 2023 ;[citado 2024 abr. 16 ] Available from: https://submissao.cbcat.sbcat.org.br/index.php/2023-cbcat/article/view/419/134

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