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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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ABNT
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: 11 nov. 2025.
APA
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. 11 ] 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. 11 ] Available from: https://dx.doi.org/10.1021/acs.organomet.4c00515
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: 11 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. 11 ] 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. 11 ] Available from: https://dx.doi.org/10.1021/acsorginorgau.5c00004
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: 11 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. 11 ] 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. 11 ] Available from: https://dx.doi.org/10.1038/s41598-025-99585-6
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: 11 nov. 2025.
APA
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. 11 ] 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. 11 ] 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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ABNT
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: 11 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. 11 ] 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. 11 ] 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: 11 nov. 2025.
APA
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. 11 ] 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. 11 ] Available from: https://dx.doi.org/10.1016/j.jiec.2024.07.059
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: 11 nov. 2025.
APA
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. 11 ] 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. 11 ] 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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ABNT
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: 11 nov. 2025.
APA
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. 11 ] 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. 11 ] 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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ABNT
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: 11 nov. 2025.
APA
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. 11 ] 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. 11 ] 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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ABNT
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: 11 nov. 2025.
APA
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. 11 ] 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. 11 ] 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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ABNT
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: 11 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. 11 ] 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. 11 ] 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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ABNT
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: 11 nov. 2025.
APA
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. 11 ] 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. 11 ] 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: 11 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. 11 ] 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. 11 ] Available from: https://www.sbq.org.br/48ra/anexos/ANAIS-48rasbq.pdf
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 11 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. 11 ] 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. 11 ] Available from: https://dx.doi.org/10.1038/s41598-024-71777-6
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 11 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. 11 ] 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. 11 ] 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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 11 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. 11 ] 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. 11 ] 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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 11 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. 11 ] 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. 11 ] Available from: https://dx.doi.org/10.1039/d4ra03916e
Artigo de periodico
Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based chromophores (2024)
khalid, Muhammad; Zafar, Maria; Shafiq, Iqra; Braga, Ataualpa Albert Carmo ; Haroon, Muhammad; Ahamad, Tansir
Fonte: Materials Science in Semiconductor Processing. Unidade: IQ
Assunto: CÉLULAS SOLARES
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
KHALID, Muhammad et al. Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based chromophores. Materials Science in Semiconductor Processing, v. 182, p. 1-16 art. 108695, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.mssp.2024.108695. Acesso em: 11 nov. 2025.
APA
khalid, M., Zafar, M., Shafiq, I., Braga, A. A. C., Haroon, M., & Ahamad, T. (2024). Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based chromophores. Materials Science in Semiconductor Processing, 182, 1-16 art. 108695. doi:10.1016/j.mssp.2024.108695
NLM
khalid M, Zafar M, Shafiq I, Braga AAC, Haroon M, Ahamad T. Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based chromophores [Internet]. Materials Science in Semiconductor Processing. 2024 ; 182 1-16 art. 108695.[citado 2025 nov. 11 ] Available from: https://dx.doi.org/10.1016/j.mssp.2024.108695
Vancouver
khalid M, Zafar M, Shafiq I, Braga AAC, Haroon M, Ahamad T. Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based chromophores [Internet]. Materials Science in Semiconductor Processing. 2024 ; 182 1-16 art. 108695.[citado 2025 nov. 11 ] Available from: https://dx.doi.org/10.1016/j.mssp.2024.108695
Artigo de periodico
Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach (2024)
Khalid, Muhammad ; Jamal, Sadia; Braga, Ataualpa Albert Carmo ; Haroon, Muhammad ; Alotaibi, Rajeh; Chen, Ke
Fonte: Journal of Saudi Chemical Society. Unidade: IQ
Assuntos: ORBITAL MOLECULAR, CONVERSÃO DE ENERGIA ELÉTRICA, CÉLULAS SOLARES
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
KHALID, Muhammad et al. Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach. Journal of Saudi Chemical Society, v. 28, p. 1-14 art. 101903, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.jscs.2024.101903. Acesso em: 11 nov. 2025.
APA
Khalid, M., Jamal, S., Braga, A. A. C., Haroon, M., Alotaibi, R., & Chen, K. (2024). Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach. Journal of Saudi Chemical Society, 28, 1-14 art. 101903. doi:10.1016/j.jscs.2024.101903
NLM
Khalid M, Jamal S, Braga AAC, Haroon M, Alotaibi R, Chen K. Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach [Internet]. Journal of Saudi Chemical Society. 2024 ; 28 1-14 art. 101903.[citado 2025 nov. 11 ] Available from: https://dx.doi.org/10.1016/j.jscs.2024.101903
Vancouver
Khalid M, Jamal S, Braga AAC, Haroon M, Alotaibi R, Chen K. Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach [Internet]. Journal of Saudi Chemical Society. 2024 ; 28 1-14 art. 101903.[citado 2025 nov. 11 ] Available from: https://dx.doi.org/10.1016/j.jscs.2024.101903
Artigo de periodico
Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds in chloroform solvent: a DFT approach (2024)
Shafiq, Iqra ; Braga, Ataualpa Albert Carmo ; Tariq, Zara; Alhokbany, Norah ; Chen, Ke
Fonte: Journal of Molecular Liquids. Unidade: IQ
Assuntos: FULERENO, COMPOSTOS ORGÂNICOS, COMPOSTOS HETEROCÍCLICOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SHAFIQ, Iqra et al. Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds in chloroform solvent: a DFT approach. Journal of Molecular Liquids, v. 393, p. 1-17 art. 123569, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.molliq.2023.123569. Acesso em: 11 nov. 2025.
APA
Shafiq, I., Braga, A. A. C., Tariq, Z., Alhokbany, N., & Chen, K. (2024). Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds in chloroform solvent: a DFT approach. Journal of Molecular Liquids, 393, 1-17 art. 123569. doi:10.1016/j.molliq.2023.123569
NLM
Shafiq I, Braga AAC, Tariq Z, Alhokbany N, Chen K. Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds in chloroform solvent: a DFT approach [Internet]. Journal of Molecular Liquids. 2024 ; 393 1-17 art. 123569.[citado 2025 nov. 11 ] Available from: https://dx.doi.org/10.1016/j.molliq.2023.123569
Vancouver
Shafiq I, Braga AAC, Tariq Z, Alhokbany N, Chen K. Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds in chloroform solvent: a DFT approach [Internet]. Journal of Molecular Liquids. 2024 ; 393 1-17 art. 123569.[citado 2025 nov. 11 ] Available from: https://dx.doi.org/10.1016/j.molliq.2023.123569

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