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Filtros : "BRAGA, ATAUALPA ALBERT CARMO" Limpar

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  • Artigo de periodico

    Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations (2025)

    Khalid, Muhammad; Tayyab, Fatima; Adeel, Muhammad; Tahir, Nayab; Braga, Ataualpa Albert Carmo ; Alrashidi, Khalid Abdullah

    Fonte: scientific reports. Unidade: IQ

    Assuntos: ENGENHARIA, FULERENO, COMPOSTOS ORGÂNICOS, ORBITAL MOLECULAR

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      KHALID, Muhammad et al. Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations. scientific reports, v. 15, p. 1-18 art. 14792, 2025Tradução . . Disponível em: https://dx.doi.org/10.1038/s41598-025-99585-6. Acesso em: 26 nov. 2025.

    • APA

      Khalid, M., Tayyab, F., Adeel, M., Tahir, N., Braga, A. A. C., & Alrashidi, K. A. (2025). Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations. scientific reports, 15, 1-18 art. 14792. doi:10.1038/s41598-025-99585-6

    • NLM

      Khalid M, Tayyab F, Adeel M, Tahir N, Braga AAC, Alrashidi KA. Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations [Internet]. scientific reports. 2025 ; 15 1-18 art. 14792.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1038/s41598-025-99585-6

    • Vancouver

      Khalid M, Tayyab F, Adeel M, Tahir N, Braga AAC, Alrashidi KA. Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations [Internet]. scientific reports. 2025 ; 15 1-18 art. 14792.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1038/s41598-025-99585-6

  • Artigo de periodico

    Mechanistic study on copper- and silver catalyzed hydroboration of internal alkynes: a DFT study (2025)

    Costa, Ivanna G. R. Juliani ; Batista, Patrick Rodrigues ; Oliveira, Marcelo T. de ; Braga, Ataualpa Albert Carmo

    Fonte: ACS Organic & Inorganic Au. Unidade: IQ

    Assuntos: HIDROCARBONETOS, CATALISADORES

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      COSTA, Ivanna G. R. Juliani et al. Mechanistic study on copper- and silver catalyzed hydroboration of internal alkynes: a DFT study. ACS Organic & Inorganic Au, v. 5, n. 3, p. 181–193, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acsorginorgau.5c00004. Acesso em: 26 nov. 2025.

    • APA

      Costa, I. G. R. J., Batista, P. R., Oliveira, M. T. de, & Braga, A. A. C. (2025). Mechanistic study on copper- and silver catalyzed hydroboration of internal alkynes: a DFT study. ACS Organic & Inorganic Au, 5( 3), 181–193. doi:10.1021/acsorginorgau.5c00004

    • NLM

      Costa IGRJ, Batista PR, Oliveira MT de, Braga AAC. Mechanistic study on copper- and silver catalyzed hydroboration of internal alkynes: a DFT study [Internet]. ACS Organic & Inorganic Au. 2025 ; 5( 3): 181–193.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1021/acsorginorgau.5c00004

    • Vancouver

      Costa IGRJ, Batista PR, Oliveira MT de, Braga AAC. Mechanistic study on copper- and silver catalyzed hydroboration of internal alkynes: a DFT study [Internet]. ACS Organic & Inorganic Au. 2025 ; 5( 3): 181–193.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1021/acsorginorgau.5c00004

  • Artigo de periodico

    Mechanism of nickel-catalyzed dual C−O bond activation in the deoxygenation of ethers via reductive cross-coupling reaction: a DFT study (2025)

    Assad, Felipe Zauith ; Braga, Ataualpa Albert Carmo

    Fonte: Organometallics. Unidade: IQ

    Assuntos: COMPOSTOS AROMÁTICOS, HIDROCARBONETOS

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      ASSAD, Felipe Zauith e BRAGA, Ataualpa Albert Carmo. Mechanism of nickel-catalyzed dual C−O bond activation in the deoxygenation of ethers via reductive cross-coupling reaction: a DFT study. Organometallics, v. 44, n. 13, p. 1373–1383, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.organomet.4c00515. Acesso em: 26 nov. 2025.

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      Assad, F. Z., & Braga, A. A. C. (2025). Mechanism of nickel-catalyzed dual C−O bond activation in the deoxygenation of ethers via reductive cross-coupling reaction: a DFT study. Organometallics, 44( 13), 1373–1383. doi:10.1021/acs.organomet.4c00515

    • NLM

      Assad FZ, Braga AAC. Mechanism of nickel-catalyzed dual C−O bond activation in the deoxygenation of ethers via reductive cross-coupling reaction: a DFT study [Internet]. Organometallics. 2025 ; 44( 13): 1373–1383.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1021/acs.organomet.4c00515

    • Vancouver

      Assad FZ, Braga AAC. Mechanism of nickel-catalyzed dual C−O bond activation in the deoxygenation of ethers via reductive cross-coupling reaction: a DFT study [Internet]. Organometallics. 2025 ; 44( 13): 1373–1383.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1021/acs.organomet.4c00515

  • Artigo de periodico

    Exploration of optoelectronic and photovoltaic properties for azaborinine-based materials via symmetrically coupled acceptors: a DFT/TD-DFT approach (2025)

    Khalid, Muhammad; Murtaza, Shahzad ; Mussarat, Ayesha; Ahamad, Tansir ; Braga, Ataualpa Albert Carmo ; Ojha, Suvash Chandra

    Fonte: Arabian Journal of Chemistry. Unidade: IQ

    Assuntos: CÉLULAS SOLARES, FULERENO

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      KHALID, Muhammad et al. Exploration of optoelectronic and photovoltaic properties for azaborinine-based materials via symmetrically coupled acceptors: a DFT/TD-DFT approach. Arabian Journal of Chemistry, 2025Tradução . . Disponível em: https://dx.doi.org/10.25259/AJC_61_2025. Acesso em: 26 nov. 2025.

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      Khalid, M., Murtaza, S., Mussarat, A., Ahamad, T., Braga, A. A. C., & Ojha, S. C. (2025). Exploration of optoelectronic and photovoltaic properties for azaborinine-based materials via symmetrically coupled acceptors: a DFT/TD-DFT approach. Arabian Journal of Chemistry. doi:10.25259/AJC_61_2025

    • NLM

      Khalid M, Murtaza S, Mussarat A, Ahamad T, Braga AAC, Ojha SC. Exploration of optoelectronic and photovoltaic properties for azaborinine-based materials via symmetrically coupled acceptors: a DFT/TD-DFT approach [Internet]. Arabian Journal of Chemistry. 2025 ;[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.25259/AJC_61_2025

    • Vancouver

      Khalid M, Murtaza S, Mussarat A, Ahamad T, Braga AAC, Ojha SC. Exploration of optoelectronic and photovoltaic properties for azaborinine-based materials via symmetrically coupled acceptors: a DFT/TD-DFT approach [Internet]. Arabian Journal of Chemistry. 2025 ;[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.25259/AJC_61_2025

  • Artigo de periodico

    Enantioselective synthesis of 3,3-Disubstituted-2,3-dihydrobenzofurans by intramolecular heck-matsuda/carbonylation/stille coupling (2025)

    Leão, Luiz Paulo Melchior de Oliveira ; Köster, Otto Daolio ; Duarte, Leonardo José ; Braga, Ataualpa Albert Carmo ; Correia, Carlos Roque Duarte

    Fonte: Journal of Organic Chemistry. Unidade: IQ

    Assuntos: REAÇÕES QUÍMICAS, CETONA, CROMATOGRAFIA LÍQUIDA DE ALTA EFICIÊNCIA, SOLVENTE, ALQUIL E ARIL TRANSFERASES

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      LEÃO, Luiz Paulo Melchior de Oliveira et al. Enantioselective synthesis of 3,3-Disubstituted-2,3-dihydrobenzofurans by intramolecular heck-matsuda/carbonylation/stille coupling. Journal of Organic Chemistry, v. 90, n. 26, p. 8835–8845, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.joc.4c02503. Acesso em: 26 nov. 2025.

    • APA

      Leão, L. P. M. de O., Köster, O. D., Duarte, L. J., Braga, A. A. C., & Correia, C. R. D. (2025). Enantioselective synthesis of 3,3-Disubstituted-2,3-dihydrobenzofurans by intramolecular heck-matsuda/carbonylation/stille coupling. Journal of Organic Chemistry, 90( 26), 8835–8845. doi:10.1021/acs.joc.4c02503

    • NLM

      Leão LPM de O, Köster OD, Duarte LJ, Braga AAC, Correia CRD. Enantioselective synthesis of 3,3-Disubstituted-2,3-dihydrobenzofurans by intramolecular heck-matsuda/carbonylation/stille coupling [Internet]. Journal of Organic Chemistry. 2025 ; 90( 26): 8835–8845.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1021/acs.joc.4c02503

    • Vancouver

      Leão LPM de O, Köster OD, Duarte LJ, Braga AAC, Correia CRD. Enantioselective synthesis of 3,3-Disubstituted-2,3-dihydrobenzofurans by intramolecular heck-matsuda/carbonylation/stille coupling [Internet]. Journal of Organic Chemistry. 2025 ; 90( 26): 8835–8845.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1021/acs.joc.4c02503

  • Artigo de periodico

    Unravelling the photovoltaic response of butterfly-shaped fulvene based chromophores with the influence of double acceptor moieties: a DFT approach (2025)

    Khalid, Muhammad; Kousar, Shehla; Haq, Saadia; Braga, Ataualpa Albert Carmo ; Akram, Muhammad Yasir; Alotaibi, Rajeh

    Fonte: Journal of Industrial and Engineering Chemistry. Unidade: IQ

    Assuntos: MOLÉCULA, ÓPTICA ELETRÔNICA

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      KHALID, Muhammad et al. Unravelling the photovoltaic response of butterfly-shaped fulvene based chromophores with the influence of double acceptor moieties: a DFT approach. Journal of Industrial and Engineering Chemistry, v. 142, p. 533-544, 2025Tradução . . Disponível em: https://dx.doi.org/10.1016/j.jiec.2024.07.059. Acesso em: 26 nov. 2025.

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      Khalid, M., Kousar, S., Haq, S., Braga, A. A. C., Akram, M. Y., & Alotaibi, R. (2025). Unravelling the photovoltaic response of butterfly-shaped fulvene based chromophores with the influence of double acceptor moieties: a DFT approach. Journal of Industrial and Engineering Chemistry, 142, 533-544. doi:10.1016/j.jiec.2024.07.059

    • NLM

      Khalid M, Kousar S, Haq S, Braga AAC, Akram MY, Alotaibi R. Unravelling the photovoltaic response of butterfly-shaped fulvene based chromophores with the influence of double acceptor moieties: a DFT approach [Internet]. Journal of Industrial and Engineering Chemistry. 2025 ; 142 533-544.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1016/j.jiec.2024.07.059

    • Vancouver

      Khalid M, Kousar S, Haq S, Braga AAC, Akram MY, Alotaibi R. Unravelling the photovoltaic response of butterfly-shaped fulvene based chromophores with the influence of double acceptor moieties: a DFT approach [Internet]. Journal of Industrial and Engineering Chemistry. 2025 ; 142 533-544.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1016/j.jiec.2024.07.059

  • Artigo de periodico

    A protocol for the investigation of the intramolecular vibrational energy redistribution problem: the isomerization of nitrous acid as a case of study (2025)

    Duarte, Leonardo José ; Nunes, Cláudio M ; Fausto, Rui ; Braga, Ataualpa Albert Carmo

    Fonte: Physical Chemistry Chemical Physics. Unidade: IQ

    Assuntos: FOTOQUÍMICA, INFRAVERMELHO

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      DUARTE, Leonardo José et al. A protocol for the investigation of the intramolecular vibrational energy redistribution problem: the isomerization of nitrous acid as a case of study. Physical Chemistry Chemical Physics, v. 27, n. 7, p. 3685-3700, 2025Tradução . . Disponível em: https://dx.doi.org/10.1039/D4CP04130E. Acesso em: 26 nov. 2025.

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      Duarte, L. J., Nunes, C. M., Fausto, R., & Braga, A. A. C. (2025). A protocol for the investigation of the intramolecular vibrational energy redistribution problem: the isomerization of nitrous acid as a case of study. Physical Chemistry Chemical Physics, 27( 7), 3685-3700. doi:10.1039/D4CP04130E

    • NLM

      Duarte LJ, Nunes CM, Fausto R, Braga AAC. A protocol for the investigation of the intramolecular vibrational energy redistribution problem: the isomerization of nitrous acid as a case of study [Internet]. Physical Chemistry Chemical Physics. 2025 ; 27( 7): 3685-3700.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1039/D4CP04130E

    • Vancouver

      Duarte LJ, Nunes CM, Fausto R, Braga AAC. A protocol for the investigation of the intramolecular vibrational energy redistribution problem: the isomerization of nitrous acid as a case of study [Internet]. Physical Chemistry Chemical Physics. 2025 ; 27( 7): 3685-3700.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1039/D4CP04130E

  • Artigo de periodico

    Exploring key electronic and non-linear optical amplitute with bilateral intramolecular charge transfer into thieno[3,2-b]thiophene-based compounds: a DFT approach (2025)

    Khalid, Muhammad ; Arshad, Memoona; Haroon, Muhammad; Braga, Ataualpa Albert Carmo ; Alhokbany, Norah

    Fonte: RSC Advances. Unidade: IQ

    Assuntos: MOLÉCULA, LIGANTES

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      KHALID, Muhammad et al. Exploring key electronic and non-linear optical amplitute with bilateral intramolecular charge transfer into thieno[3,2-b]thiophene-based compounds: a DFT approach. RSC Advances, v. 15, p. 6291–6307, 2025Tradução . . Disponível em: https://dx.doi.org/10.1039/d4ra08662g. Acesso em: 26 nov. 2025.

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      Khalid, M., Arshad, M., Haroon, M., Braga, A. A. C., & Alhokbany, N. (2025). Exploring key electronic and non-linear optical amplitute with bilateral intramolecular charge transfer into thieno[3,2-b]thiophene-based compounds: a DFT approach. RSC Advances, 15, 6291–6307. doi:10.1039/d4ra08662g

    • NLM

      Khalid M, Arshad M, Haroon M, Braga AAC, Alhokbany N. Exploring key electronic and non-linear optical amplitute with bilateral intramolecular charge transfer into thieno[3,2-b]thiophene-based compounds: a DFT approach [Internet]. RSC Advances. 2025 ; 15 6291–6307.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1039/d4ra08662g

    • Vancouver

      Khalid M, Arshad M, Haroon M, Braga AAC, Alhokbany N. Exploring key electronic and non-linear optical amplitute with bilateral intramolecular charge transfer into thieno[3,2-b]thiophene-based compounds: a DFT approach [Internet]. RSC Advances. 2025 ; 15 6291–6307.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1039/d4ra08662g

  • Artigo de periodico

    Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach (2025)

    Haq, Saadia; Khalid, Muhammad; Braga, Ataualpa Albert Carmo ; Alhokbany, Norah ; Chen, Ke

    Fonte: Scientific Reports. Unidade: IQ

    Assuntos: ÓPTICA NÃO LINEAR, DENSIDADE, FOTÔNICA

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      HAQ, Saadia et al. Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach. Scientific Reports, v. 15, p. 1-18 art. 13262, 2025Tradução . . Disponível em: https://dx.doi.org/10.1038/s41598-025-96902-x. Acesso em: 26 nov. 2025.

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      Haq, S., Khalid, M., Braga, A. A. C., Alhokbany, N., & Chen, K. (2025). Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach. Scientific Reports, 15, 1-18 art. 13262. doi:10.1038/s41598-025-96902-x

    • NLM

      Haq S, Khalid M, Braga AAC, Alhokbany N, Chen K. Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach [Internet]. Scientific Reports. 2025 ; 15 1-18 art. 13262.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1038/s41598-025-96902-x

    • Vancouver

      Haq S, Khalid M, Braga AAC, Alhokbany N, Chen K. Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach [Internet]. Scientific Reports. 2025 ; 15 1-18 art. 13262.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1038/s41598-025-96902-x

  • Artigo de periodico

    Intramolecular Heck-Matsuda reaction for the asymmetric synthesis of a spirobenzofuran using chiral N,N-Ligands: Experimental and theoretical insights into the catalytic cycle and enantioselectivity (2025)

    Silva, Vitor Hugo Menezes da ; Souza, Edson Leonardo Scarpa de ; Sampaio, Bruno S. ; Neves, João Pedro C. S ; Nascimento, Joel Leitão ; Alves, Tiago Vinicius ; Braga, Ataualpa Albert Carmo ; Correia, Carlos Roque Duarte

    Fonte: Journal of Molecular Structure. Unidade: IQ

    Assuntos: LIGANTES, SÍNTESE ORGÂNICA

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      SILVA, Vitor Hugo Menezes da et al. Intramolecular Heck-Matsuda reaction for the asymmetric synthesis of a spirobenzofuran using chiral N,N-Ligands: Experimental and theoretical insights into the catalytic cycle and enantioselectivity. Journal of Molecular Structure, v. 1346 n. 5, p. 1-11, 2025Tradução . . Disponível em: https://dx.doi.org/10.1016/j.molstruc.2025.143188. Acesso em: 26 nov. 2025.

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      Silva, V. H. M. da, Souza, E. L. S. de, Sampaio, B. S., Neves, J. P. C. S., Nascimento, J. L., Alves, T. V., et al. (2025). Intramolecular Heck-Matsuda reaction for the asymmetric synthesis of a spirobenzofuran using chiral N,N-Ligands: Experimental and theoretical insights into the catalytic cycle and enantioselectivity. Journal of Molecular Structure, 1346 n. 5, 1-11. doi:10.1016/j.molstruc.2025.143188

    • NLM

      Silva VHM da, Souza ELS de, Sampaio BS, Neves JPCS, Nascimento JL, Alves TV, Braga AAC, Correia CRD. Intramolecular Heck-Matsuda reaction for the asymmetric synthesis of a spirobenzofuran using chiral N,N-Ligands: Experimental and theoretical insights into the catalytic cycle and enantioselectivity [Internet]. Journal of Molecular Structure. 2025 ; 1346 n. 5 1-11.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1016/j.molstruc.2025.143188

    • Vancouver

      Silva VHM da, Souza ELS de, Sampaio BS, Neves JPCS, Nascimento JL, Alves TV, Braga AAC, Correia CRD. Intramolecular Heck-Matsuda reaction for the asymmetric synthesis of a spirobenzofuran using chiral N,N-Ligands: Experimental and theoretical insights into the catalytic cycle and enantioselectivity [Internet]. Journal of Molecular Structure. 2025 ; 1346 n. 5 1-11.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1016/j.molstruc.2025.143188

  • Artigo de periodico

    Novel fragrant aldehydes from (1R,5R)-sabinene: an experimental study supported by DFT calculations revealing an unusual hydroformylation mechanism (2025)

    Santos, Daniel de Carvalho; Penido, Ricardo G; Rossi, Liane Marcia ; Santos, Eduardo N. dos; Braga, Ataualpa Albert Carmo ; Gusevskaya, Elena V; Vieira, Camila Grossi

    Fonte: Catalysis Today. Unidade: IQ

    Assuntos: RÓDIO, TERPENOS

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      SANTOS, Daniel de Carvalho et al. Novel fragrant aldehydes from (1R,5R)-sabinene: an experimental study supported by DFT calculations revealing an unusual hydroformylation mechanism. Catalysis Today, v. 444, p. 1-11 art. 115018, 2025Tradução . . Disponível em: https://dx.doi.org/10.1016/j.cattod.2024.115018. Acesso em: 26 nov. 2025.

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      Santos, D. de C., Penido, R. G., Rossi, L. M., Santos, E. N. dos, Braga, A. A. C., Gusevskaya, E. V., & Vieira, C. G. (2025). Novel fragrant aldehydes from (1R,5R)-sabinene: an experimental study supported by DFT calculations revealing an unusual hydroformylation mechanism. Catalysis Today, 444, 1-11 art. 115018. doi:10.1016/j.cattod.2024.115018

    • NLM

      Santos D de C, Penido RG, Rossi LM, Santos EN dos, Braga AAC, Gusevskaya EV, Vieira CG. Novel fragrant aldehydes from (1R,5R)-sabinene: an experimental study supported by DFT calculations revealing an unusual hydroformylation mechanism [Internet]. Catalysis Today. 2025 ; 444 1-11 art. 115018.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1016/j.cattod.2024.115018

    • Vancouver

      Santos D de C, Penido RG, Rossi LM, Santos EN dos, Braga AAC, Gusevskaya EV, Vieira CG. Novel fragrant aldehydes from (1R,5R)-sabinene: an experimental study supported by DFT calculations revealing an unusual hydroformylation mechanism [Internet]. Catalysis Today. 2025 ; 444 1-11 art. 115018.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1016/j.cattod.2024.115018

  • Artigo de periodico

    Energetic origins of the hydrogen-bond redshift: IQA partitioning of normal mode force constants (2025)

    Duarte, Leonardo José ; Alves, Erick Henrique de Souza ; Braga, Ataualpa Albert Carmo

    Fonte: Journal of Physical Chemistry A. Unidade: IQ

    Assuntos: HIDROGÊNIO, ÁTOMOS, REAÇÕES ORGÂNICAS, ÁCIDOS, BASES (QUÍMICA INORGÂNICA)

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      DUARTE, Leonardo José e ALVES, Erick Henrique de Souza e BRAGA, Ataualpa Albert Carmo. Energetic origins of the hydrogen-bond redshift: IQA partitioning of normal mode force constants. Journal of Physical Chemistry A, v. 129, p. 6281−6288, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.jpca.5c02940. Acesso em: 26 nov. 2025.

    • APA

      Duarte, L. J., Alves, E. H. de S., & Braga, A. A. C. (2025). Energetic origins of the hydrogen-bond redshift: IQA partitioning of normal mode force constants. Journal of Physical Chemistry A, 129, 6281−6288. doi:10.1021/acs.jpca.5c02940

    • NLM

      Duarte LJ, Alves EH de S, Braga AAC. Energetic origins of the hydrogen-bond redshift: IQA partitioning of normal mode force constants [Internet]. Journal of Physical Chemistry A. 2025 ; 129 6281−6288.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1021/acs.jpca.5c02940

    • Vancouver

      Duarte LJ, Alves EH de S, Braga AAC. Energetic origins of the hydrogen-bond redshift: IQA partitioning of normal mode force constants [Internet]. Journal of Physical Chemistry A. 2025 ; 129 6281−6288.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1021/acs.jpca.5c02940

  • Artigo de periodico

    Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach (2025)

    Khalid, Muhammad ; Amir, Laiba; Arshad, Muhammad; Shafiq, Iqra ; Braga, Ataualpa Albert Carmo ; Alrashidi, Khalid Abdullah

    Fonte: RSC Advances. Unidade: IQ

    Assuntos: ENERGIA SOLAR, QUÍMICA QUÂNTICA, CÉLULAS SOLARES

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      KHALID, Muhammad et al. Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach. RSC Advances, v. 15, p. 5965–5976, 2025Tradução . . Disponível em: https://dx.doi.org/10.1039/D4RA06073C. Acesso em: 26 nov. 2025.

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      Khalid, M., Amir, L., Arshad, M., Shafiq, I., Braga, A. A. C., & Alrashidi, K. A. (2025). Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach. RSC Advances, 15, 5965–5976. doi:10.1039/D4RA06073C

    • NLM

      Khalid M, Amir L, Arshad M, Shafiq I, Braga AAC, Alrashidi KA. Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach [Internet]. RSC Advances. 2025 ; 15 5965–5976.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1039/D4RA06073C

    • Vancouver

      Khalid M, Amir L, Arshad M, Shafiq I, Braga AAC, Alrashidi KA. Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach [Internet]. RSC Advances. 2025 ; 15 5965–5976.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1039/D4RA06073C

  • Trabalho de evento-resumo

    Selective IR-induced conformational changes of Carvacrol in solid N2 matrix (2025)

    Duarte, Leonardo José ; Jesus, Antonio J. L; Nunes, Cláudio M ; Braga, Ataualpa Albert Carmo ; Fausto, Rui

    Fonte: Anais. Nome do evento: Reunião Anual da Sociedade Brasileira de Química/RASBQ. Unidade: IQ

    Assuntos: ESPECTROSCOPIA, INFRAVERMELHO

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    • ABNT

      DUARTE, Leonardo José et al. Selective IR-induced conformational changes of Carvacrol in solid N2 matrix. 2025, Anais.. São Paulo: Sociedade Brasileira de Química/SBQ, 2025. Disponível em: https://www.sbq.org.br/48ra/anexos/ANAIS-48rasbq.pdf. Acesso em: 26 nov. 2025.

    • APA

      Duarte, L. J., Jesus, A. J. L., Nunes, C. M., Braga, A. A. C., & Fausto, R. (2025). Selective IR-induced conformational changes of Carvacrol in solid N2 matrix. In Anais. São Paulo: Sociedade Brasileira de Química/SBQ. Recuperado de https://www.sbq.org.br/48ra/anexos/ANAIS-48rasbq.pdf

    • NLM

      Duarte LJ, Jesus AJL, Nunes CM, Braga AAC, Fausto R. Selective IR-induced conformational changes of Carvacrol in solid N2 matrix [Internet]. Anais. 2025 ;[citado 2025 nov. 26 ] Available from: https://www.sbq.org.br/48ra/anexos/ANAIS-48rasbq.pdf

    • Vancouver

      Duarte LJ, Jesus AJL, Nunes CM, Braga AAC, Fausto R. Selective IR-induced conformational changes of Carvacrol in solid N2 matrix [Internet]. Anais. 2025 ;[citado 2025 nov. 26 ] Available from: https://www.sbq.org.br/48ra/anexos/ANAIS-48rasbq.pdf

  • Artigo de periodico

    Unveiling electronic and remarkable non-linear optical properties of boron nitrogen carbazole-based compounds via modification of π-linker and donor units: a DFT study (2025)

    Jamal, Sadia; Raza, Nadeem; Khalid, Muhammad ; Braga, Ataualpa Albert Carmo

    Fonte: RSC Advances. Unidade: IQ

    Assuntos: LIGANTES, MATERIAIS ÓPTICOS, COMPOSTOS AROMÁTICOS

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    • ABNT

      JAMAL, Sadia et al. Unveiling electronic and remarkable non-linear optical properties of boron nitrogen carbazole-based compounds via modification of π-linker and donor units: a DFT study. RSC Advances, v. 15, n. 11, p. 8262–8274, 2025Tradução . . Disponível em: https://dx.doi.org/https://doi.org/10.1039/D5RA00864F. Acesso em: 26 nov. 2025.

    • APA

      Jamal, S., Raza, N., Khalid, M., & Braga, A. A. C. (2025). Unveiling electronic and remarkable non-linear optical properties of boron nitrogen carbazole-based compounds via modification of π-linker and donor units: a DFT study. RSC Advances, 15( 11), 8262–8274. doi:10.1039/D5RA00864F

    • NLM

      Jamal S, Raza N, Khalid M, Braga AAC. Unveiling electronic and remarkable non-linear optical properties of boron nitrogen carbazole-based compounds via modification of π-linker and donor units: a DFT study [Internet]. RSC Advances. 2025 ; 15( 11): 8262–8274.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/https://doi.org/10.1039/D5RA00864F

    • Vancouver

      Jamal S, Raza N, Khalid M, Braga AAC. Unveiling electronic and remarkable non-linear optical properties of boron nitrogen carbazole-based compounds via modification of π-linker and donor units: a DFT study [Internet]. RSC Advances. 2025 ; 15( 11): 8262–8274.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/https://doi.org/10.1039/D5RA00864F

  • Artigo de periodico

    Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics (2024)

    khalid, Muhammad; Jabbar, Aiman; Murtaza, Shahzad; Arshad, Muhammad; Braga, Ataualpa Albert Carmo; Ahamad, Tansir

    Fonte: Scientific Reports. Unidade: IQ

    Assuntos: COMPOSTOS ORGÂNICOS, CÉLULAS SOLARES

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    • ABNT

      KHALID, Muhammad et al. Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics. Scientific Reports, v. 14, n. 1, p. 1-13 art. 21176, 2024Tradução . . Disponível em: https://dx.doi.org/10.1038/s41598-024-71777-6. Acesso em: 26 nov. 2025.

    • APA

      khalid, M., Jabbar, A., Murtaza, S., Arshad, M., Braga, A. A. C., & Ahamad, T. (2024). Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics. Scientific Reports, 14( 1), 1-13 art. 21176. doi:10.1038/s41598-024-71777-6

    • NLM

      khalid M, Jabbar A, Murtaza S, Arshad M, Braga AAC, Ahamad T. Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics [Internet]. Scientific Reports. 2024 ; 14( 1): 1-13 art. 21176.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1038/s41598-024-71777-6

    • Vancouver

      khalid M, Jabbar A, Murtaza S, Arshad M, Braga AAC, Ahamad T. Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics [Internet]. Scientific Reports. 2024 ; 14( 1): 1-13 art. 21176.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1038/s41598-024-71777-6

  • Artigo de periodico

    Exploration of the influence of end-capped structural modification on photovoltaic properties of selenopheno-thiophene core based non-fullerene chromophores: a DFT study (2024)

    Sagir, Muhammad; Saqib, Muhammad ; Tahir, Muhammad Bilal; Hussain, Shabbir; Javed, Laiba; Shoukat, Uzma; khalid, Muhammad; Braga, Ataualpa Albert Carmo ; Ullah, Sami; Assiri, Mohammed Ali

    Fonte: Synthetic Metals. Unidade: IQ

    Assuntos: CÉLULAS SOLARES, FULERENO

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    • ABNT

      SAGIR, Muhammad et al. Exploration of the influence of end-capped structural modification on photovoltaic properties of selenopheno-thiophene core based non-fullerene chromophores: a DFT study. Synthetic Metals, v. 306, p. 1-13 art. 117620, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.synthmet.2024.117620. Acesso em: 26 nov. 2025.

    • APA

      Sagir, M., Saqib, M., Tahir, M. B., Hussain, S., Javed, L., Shoukat, U., et al. (2024). Exploration of the influence of end-capped structural modification on photovoltaic properties of selenopheno-thiophene core based non-fullerene chromophores: a DFT study. Synthetic Metals, 306, 1-13 art. 117620. doi:10.1016/j.synthmet.2024.117620

    • NLM

      Sagir M, Saqib M, Tahir MB, Hussain S, Javed L, Shoukat U, khalid M, Braga AAC, Ullah S, Assiri MA. Exploration of the influence of end-capped structural modification on photovoltaic properties of selenopheno-thiophene core based non-fullerene chromophores: a DFT study [Internet]. Synthetic Metals. 2024 ; 306 1-13 art. 117620.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1016/j.synthmet.2024.117620

    • Vancouver

      Sagir M, Saqib M, Tahir MB, Hussain S, Javed L, Shoukat U, khalid M, Braga AAC, Ullah S, Assiri MA. Exploration of the influence of end-capped structural modification on photovoltaic properties of selenopheno-thiophene core based non-fullerene chromophores: a DFT study [Internet]. Synthetic Metals. 2024 ; 306 1-13 art. 117620.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1016/j.synthmet.2024.117620

  • Trabalho de evento-resumo

    Theoretical insights on the unexpected lability of Ru(III)(phtpy)Cl3: ligand-metal interactions through the lenses of DFT and TD-DFT (2024)

    Randolli, Lucas Gonçalves; Mizumoto, Thiago Mineo ; Duarte, Leonardo José ; Araki, Koiti ; Braga, Ataualpa Albert Carmo

    Fonte: Proceedings. Nome do evento: Brazilian Meeting on Inorganic Chemistry/BMIC. Unidade: IQ

    Assuntos: RUTÊNIO, CATÁLISE

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    • ABNT

      RANDOLLI, Lucas Gonçalves et al. Theoretical insights on the unexpected lability of Ru(III)(phtpy)Cl3: ligand-metal interactions through the lenses of DFT and TD-DFT. 2024, Anais.. Belo Horizonte: Universidade Federal de Minas Gerais/UFMG, 2024. Disponível em: https://bmic2024.qui.ufmg.br/. Acesso em: 26 nov. 2025.

    • APA

      Randolli, L. G., Mizumoto, T. M., Duarte, L. J., Araki, K., & Braga, A. A. C. (2024). Theoretical insights on the unexpected lability of Ru(III)(phtpy)Cl3: ligand-metal interactions through the lenses of DFT and TD-DFT. In Proceedings. Belo Horizonte: Universidade Federal de Minas Gerais/UFMG. Recuperado de https://bmic2024.qui.ufmg.br/

    • NLM

      Randolli LG, Mizumoto TM, Duarte LJ, Araki K, Braga AAC. Theoretical insights on the unexpected lability of Ru(III)(phtpy)Cl3: ligand-metal interactions through the lenses of DFT and TD-DFT [Internet]. Proceedings. 2024 ;[citado 2025 nov. 26 ] Available from: https://bmic2024.qui.ufmg.br/

    • Vancouver

      Randolli LG, Mizumoto TM, Duarte LJ, Araki K, Braga AAC. Theoretical insights on the unexpected lability of Ru(III)(phtpy)Cl3: ligand-metal interactions through the lenses of DFT and TD-DFT [Internet]. Proceedings. 2024 ;[citado 2025 nov. 26 ] Available from: https://bmic2024.qui.ufmg.br/

  • Trabalho de evento-resumo

    Computational study of asymmetric 6π-photoelectrocyclization via visible-light (2024)

    Alves, Erick Henrique de Souza ; Braga, Ataualpa Albert Carmo ; Paz, Bruno Matos

    Fonte: Proceedings. Nome do evento: Brazilian Meeting on Inorganic Chemistry/BMIC. Unidade: IQ

    Assuntos: FOTOQUÍMICA, FOTOCATÁLISE

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    • ABNT

      ALVES, Erick Henrique de Souza e BRAGA, Ataualpa Albert Carmo e PAZ, Bruno Matos. Computational study of asymmetric 6π-photoelectrocyclization via visible-light. 2024, Anais.. Belo Horizonte: Universidade Federal de Minas Gerais/UFMG, 2024. Disponível em: https://bmic2024.qui.ufmg.br/. Acesso em: 26 nov. 2025.

    • APA

      Alves, E. H. de S., Braga, A. A. C., & Paz, B. M. (2024). Computational study of asymmetric 6π-photoelectrocyclization via visible-light. In Proceedings. Belo Horizonte: Universidade Federal de Minas Gerais/UFMG. Recuperado de https://bmic2024.qui.ufmg.br/

    • NLM

      Alves EH de S, Braga AAC, Paz BM. Computational study of asymmetric 6π-photoelectrocyclization via visible-light [Internet]. Proceedings. 2024 ;[citado 2025 nov. 26 ] Available from: https://bmic2024.qui.ufmg.br/

    • Vancouver

      Alves EH de S, Braga AAC, Paz BM. Computational study of asymmetric 6π-photoelectrocyclization via visible-light [Internet]. Proceedings. 2024 ;[citado 2025 nov. 26 ] Available from: https://bmic2024.qui.ufmg.br/

  • Artigo de periodico

    Exploring the photovoltaic properties of naphthalene-1,5-diamine-based functionalized materials in aprotic polar medium: a combined experimental and DFT approach (2024)

    Shafiq, Iqra ; Khalid, Muhammad ; Jawaria, Rifat; Shafiq, Zahid ; Murtaza, Shahzad; Braga, Ataualpa Albert Carmo

    Fonte: RSC Advances. Unidade: IQ

    Assuntos: CÉLULAS SOLARES, ESPECTROSCOPIA

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    • ABNT

      SHAFIQ, Iqra et al. Exploring the photovoltaic properties of naphthalene-1,5-diamine-based functionalized materials in aprotic polar medium: a combined experimental and DFT approach. RSC Advances, v. 14, n. 45, p. 33048–33060, 2024Tradução . . Disponível em: https://dx.doi.org/10.1039/d4ra03916e. Acesso em: 26 nov. 2025.

    • APA

      Shafiq, I., Khalid, M., Jawaria, R., Shafiq, Z., Murtaza, S., & Braga, A. A. C. (2024). Exploring the photovoltaic properties of naphthalene-1,5-diamine-based functionalized materials in aprotic polar medium: a combined experimental and DFT approach. RSC Advances, 14( 45), 33048–33060. doi:10.1039/d4ra03916e

    • NLM

      Shafiq I, Khalid M, Jawaria R, Shafiq Z, Murtaza S, Braga AAC. Exploring the photovoltaic properties of naphthalene-1,5-diamine-based functionalized materials in aprotic polar medium: a combined experimental and DFT approach [Internet]. RSC Advances. 2024 ; 14( 45): 33048–33060.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1039/d4ra03916e

    • Vancouver

      Shafiq I, Khalid M, Jawaria R, Shafiq Z, Murtaza S, Braga AAC. Exploring the photovoltaic properties of naphthalene-1,5-diamine-based functionalized materials in aprotic polar medium: a combined experimental and DFT approach [Internet]. RSC Advances. 2024 ; 14( 45): 33048–33060.[citado 2025 nov. 26 ] Available from: https://dx.doi.org/10.1039/d4ra03916e

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