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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
Source: Organometallics. Unidade: IQ
Subjects: 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: 08 out. 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 out. 08 ] 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 out. 08 ] 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
Source: ACS Organic & Inorganic Au. Unidade: IQ
Subjects: 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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://dx.doi.org/10.1021/acsorginorgau.5c00004
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
Source: Arabian Journal of Chemistry. Unidade: IQ
Subjects: 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: 08 out. 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 out. 08 ] 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 out. 08 ] 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
Source: Journal of Organic Chemistry. Unidade: IQ
Subjects: 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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://dx.doi.org/10.1021/acs.joc.4c02503
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
Source: Catalysis Today. Unidade: IQ
Subjects: 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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://dx.doi.org/10.1016/j.cattod.2024.115018
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
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: 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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://dx.doi.org/10.1016/j.molstruc.2025.143188
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
Source: Journal of Physical Chemistry A. Unidade: IQ
Subjects: 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: 08 out. 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 out. 08 ] 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 out. 08 ] 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
Source: RSC Advances. Unidade: IQ
Subjects: 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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://dx.doi.org/10.1039/D4RA06073C
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
Source: RSC Advances. Unidade: IQ
Subjects: 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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://dx.doi.org/10.1039/d4ra03916e
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
Source: Journal of Molecular Liquids. Unidade: IQ
Subjects: FULERENO, COMPOSTOS ORGÂNICOS, COMPOSTOS HETEROCÍCLICOS
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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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://dx.doi.org/10.1016/j.molliq.2023.123569
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
Source: Proceedings. Conference titles: Brazilian Meeting on Inorganic Chemistry/BMIC. Unidade: IQ
Subjects: 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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://bmic2024.qui.ufmg.br/
Artigo de periodico
Noncovalent interactions in palladium (II)-Catalyzed meta-selective C−H functionalization: mechanistic insights and origins of regioselectivity (2024)
Oliveira, Daniel Arley Santos ; Braga, Ataualpa Albert Carmo
Source: ChemPhysChem. Unidade: IQ
Subjects: PALÁDIO, MECÂNICA QUÂNTICA
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ABNT
OLIVEIRA, Daniel Arley Santos e BRAGA, Ataualpa Albert Carmo. Noncovalent interactions in palladium (II)-Catalyzed meta-selective C−H functionalization: mechanistic insights and origins of regioselectivity. ChemPhysChem, 2024Tradução . . Disponível em: https://dx.doi.org/10.1002/cphc.202400714. Acesso em: 08 out. 2025.
APA
Oliveira, D. A. S., & Braga, A. A. C. (2024). Noncovalent interactions in palladium (II)-Catalyzed meta-selective C−H functionalization: mechanistic insights and origins of regioselectivity. ChemPhysChem. doi:10.1002/cphc.202400714
NLM
Oliveira DAS, Braga AAC. Noncovalent interactions in palladium (II)-Catalyzed meta-selective C−H functionalization: mechanistic insights and origins of regioselectivity [Internet]. ChemPhysChem. 2024 ;[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1002/cphc.202400714
Vancouver
Oliveira DAS, Braga AAC. Noncovalent interactions in palladium (II)-Catalyzed meta-selective C−H functionalization: mechanistic insights and origins of regioselectivity [Internet]. ChemPhysChem. 2024 ;[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1002/cphc.202400714
Artigo de periodico
Impact of extended π-conjugated acceptor moieties on non-linear optical behavior in polar medium for designed 4,4-dimethyl-4H-indeno[1,2-b] thiophene based materials (2024)
Khalid, Muhammad; Wu, Gang; Umber, Areeha; Khan, Mashal; Braga, Ataualpa Albert Carmo ; Alhokbany, Norah; Ojha, Suvash Chandra
Source: Journal of Molecular Liquids. Unidade: IQ
Subjects: COMPOSTOS ORGÂNICOS, MATERIAIS ÓPTICOS
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ABNT
KHALID, Muhammad et al. Impact of extended π-conjugated acceptor moieties on non-linear optical behavior in polar medium for designed 4,4-dimethyl-4H-indeno[1,2-b] thiophene based materials. Journal of Molecular Liquids, v. 401, p. 1-13 art. 124608, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.molliq.2024.124608. Acesso em: 08 out. 2025.
APA
Khalid, M., Wu, G., Umber, A., Khan, M., Braga, A. A. C., Alhokbany, N., & Ojha, S. C. (2024). Impact of extended π-conjugated acceptor moieties on non-linear optical behavior in polar medium for designed 4,4-dimethyl-4H-indeno[1,2-b] thiophene based materials. Journal of Molecular Liquids, 401, 1-13 art. 124608. doi:10.1016/j.molliq.2024.124608
NLM
Khalid M, Wu G, Umber A, Khan M, Braga AAC, Alhokbany N, Ojha SC. Impact of extended π-conjugated acceptor moieties on non-linear optical behavior in polar medium for designed 4,4-dimethyl-4H-indeno[1,2-b] thiophene based materials [Internet]. Journal of Molecular Liquids. 2024 ; 401 1-13 art. 124608.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1016/j.molliq.2024.124608
Vancouver
Khalid M, Wu G, Umber A, Khan M, Braga AAC, Alhokbany N, Ojha SC. Impact of extended π-conjugated acceptor moieties on non-linear optical behavior in polar medium for designed 4,4-dimethyl-4H-indeno[1,2-b] thiophene based materials [Internet]. Journal of Molecular Liquids. 2024 ; 401 1-13 art. 124608.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1016/j.molliq.2024.124608
Trabalho de evento-resumo
Dissecting methanol adsorption on H-ZSM-5: a multiscale exploration using QM/QM (2024)
Mizumoto, Thiago Mineo; Duarte, Leonardo José; Braga, Ataualpa Albert Carmo
Source: Anais. Conference titles: Reunião Anual da Sociedade Brasileira de Química - RASBQ. Unidade: IQ
Assunto: METANOL
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ABNT
MIZUMOTO, Thiago Mineo e DUARTE, Leonardo José e BRAGA, Ataualpa Albert Carmo. Dissecting methanol adsorption on H-ZSM-5: a multiscale exploration using QM/QM. 2024, Anais.. São Paulo: Sociedade Brasileira de Química - SBQ, 2024. Disponível em: https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/629_1708205727.pdf. Acesso em: 08 out. 2025.
APA
Mizumoto, T. M., Duarte, L. J., & Braga, A. A. C. (2024). Dissecting methanol adsorption on H-ZSM-5: a multiscale exploration using QM/QM. In Anais. São Paulo: Sociedade Brasileira de Química - SBQ. Recuperado de https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/629_1708205727.pdf
NLM
Mizumoto TM, Duarte LJ, Braga AAC. Dissecting methanol adsorption on H-ZSM-5: a multiscale exploration using QM/QM [Internet]. Anais. 2024 ;[citado 2025 out. 08 ] Available from: https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/629_1708205727.pdf
Vancouver
Mizumoto TM, Duarte LJ, Braga AAC. Dissecting methanol adsorption on H-ZSM-5: a multiscale exploration using QM/QM [Internet]. Anais. 2024 ;[citado 2025 out. 08 ] Available from: https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/629_1708205727.pdf
Artigo de periodico
Intriguing combinations of p-cymene, chloride ion, phosphines, and amines in ruthenium metal centers: which ligand decoordinates for ROMP? (2024)
Caetano, Renan Bernard Gléria ; Santiago, Pedro Henrique de Oliveira ; Ellena, Javier ; Oliveira, Daniel Arley Santos ; Braga, Ataualpa Albert Carmo ; Lima Neto, Benedito dos Santos
Source: Molecular Catalysis. Unidades: IFSC, IQ, IQSC
Subjects: LIGANTES, RUTÊNIO
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ABNT
CAETANO, Renan Bernard Gléria et al. Intriguing combinations of p-cymene, chloride ion, phosphines, and amines in ruthenium metal centers: which ligand decoordinates for ROMP?. Molecular Catalysis, v. 569, p. 114551-1114551-12, 2024Tradução . . Disponível em: https://doi.org/10.1016/j.mcat.2024.114551. Acesso em: 08 out. 2025.
APA
Caetano, R. B. G., Santiago, P. H. de O., Ellena, J., Oliveira, D. A. S., Braga, A. A. C., & Lima Neto, B. dos S. (2024). Intriguing combinations of p-cymene, chloride ion, phosphines, and amines in ruthenium metal centers: which ligand decoordinates for ROMP? Molecular Catalysis, 569, 114551-1114551-12. doi:10.1016/j.mcat.2024.114551
NLM
Caetano RBG, Santiago PH de O, Ellena J, Oliveira DAS, Braga AAC, Lima Neto B dos S. Intriguing combinations of p-cymene, chloride ion, phosphines, and amines in ruthenium metal centers: which ligand decoordinates for ROMP? [Internet]. Molecular Catalysis. 2024 ; 569 114551-1114551-12.[citado 2025 out. 08 ] Available from: https://doi.org/10.1016/j.mcat.2024.114551
Vancouver
Caetano RBG, Santiago PH de O, Ellena J, Oliveira DAS, Braga AAC, Lima Neto B dos S. Intriguing combinations of p-cymene, chloride ion, phosphines, and amines in ruthenium metal centers: which ligand decoordinates for ROMP? [Internet]. Molecular Catalysis. 2024 ; 569 114551-1114551-12.[citado 2025 out. 08 ] Available from: https://doi.org/10.1016/j.mcat.2024.114551
Artigo de periodico
Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials: experimental and DFT approach (2024)
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
MEHMOOD, Hasnain et al. Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials: experimental and DFT approach. Polycyclic Aromatic Compounds, v. 44, n. 5, p. 3456–3475, 2024Tradução . . Disponível em: https://dx.doi.org/10.1080/10406638.2023.2235871. Acesso em: 08 out. 2025.
APA
Mehmood, H., Akhtar, T., Haroon, M., khalid, M., Woodward, S., Shafiq, I., et al. (2024). Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials: experimental and DFT approach. Polycyclic Aromatic Compounds, 44( 5), 3456–3475. 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. 2024 ; 44( 5): 3456–3475.[citado 2025 out. 08 ] 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. 2024 ; 44( 5): 3456–3475.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1080/10406638.2023.2235871
Trabalho de evento-resumo
Benchmark density functional theory approach for the calculation of potential redox applied in the study of CO2 electroreduction reactions (2024)
Costa, João Victor Ferreira da ; Braga, Ataualpa Albert Carmo
Source: Proceedings. Conference titles: Brazilian Meeting on Inorganic Chemistry/BMIC. Unidade: IQ
Subjects: ELETROCATÁLISE, DIÓXIDO DE CARBONO
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ABNT
COSTA, João Victor Ferreira da e BRAGA, Ataualpa Albert Carmo. Benchmark density functional theory approach for the calculation of potential redox applied in the study of CO2 electroreduction reactions. 2024, Anais.. Belo Horizonte: Universidade Federal de Minas Gerais/UFMG, 2024. Disponível em: https://bmic2024.qui.ufmg.br/. Acesso em: 08 out. 2025.
APA
Costa, J. V. F. da, & Braga, A. A. C. (2024). Benchmark density functional theory approach for the calculation of potential redox applied in the study of CO2 electroreduction reactions. In Proceedings. Belo Horizonte: Universidade Federal de Minas Gerais/UFMG. Recuperado de https://bmic2024.qui.ufmg.br/
NLM
Costa JVF da, Braga AAC. Benchmark density functional theory approach for the calculation of potential redox applied in the study of CO2 electroreduction reactions [Internet]. Proceedings. 2024 ;[citado 2025 out. 08 ] Available from: https://bmic2024.qui.ufmg.br/
Vancouver
Costa JVF da, Braga AAC. Benchmark density functional theory approach for the calculation of potential redox applied in the study of CO2 electroreduction reactions [Internet]. Proceedings. 2024 ;[citado 2025 out. 08 ] Available from: https://bmic2024.qui.ufmg.br/
Trabalho de evento-resumo
Theoretical and experimental approach to visible light-catalysed 6π-photoelectrocyclization (2024)
Alves, Erick Henrique de Souza ; Braga, Ataualpa Albert Carmo ; Paz, Bruno Matos
Source: Book of Abstracts. Conference titles: Brazilian Meeting on Organic Synthesis/BMOS. Unidade: IQ
Assunto: 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. Theoretical and experimental approach to visible light-catalysed 6π-photoelectrocyclization. 2024, Anais.. Porto Alegre: Universidade Federal do Rio Grande do Sul - UFRGS, 2024. Disponível em: https://schenautomacao.com.br/bmos/envio/files/trabalho1_206.pdf. Acesso em: 08 out. 2025.
APA
Alves, E. H. de S., Braga, A. A. C., & Paz, B. M. (2024). Theoretical and experimental approach to visible light-catalysed 6π-photoelectrocyclization. In Book of Abstracts. Porto Alegre: Universidade Federal do Rio Grande do Sul - UFRGS. Recuperado de https://schenautomacao.com.br/bmos/envio/files/trabalho1_206.pdf
NLM
Alves EH de S, Braga AAC, Paz BM. Theoretical and experimental approach to visible light-catalysed 6π-photoelectrocyclization [Internet]. Book of Abstracts. 2024 ;[citado 2025 out. 08 ] Available from: https://schenautomacao.com.br/bmos/envio/files/trabalho1_206.pdf
Vancouver
Alves EH de S, Braga AAC, Paz BM. Theoretical and experimental approach to visible light-catalysed 6π-photoelectrocyclization [Internet]. Book of Abstracts. 2024 ;[citado 2025 out. 08 ] Available from: https://schenautomacao.com.br/bmos/envio/files/trabalho1_206.pdf
Artigo de periodico
Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects (2024)
Alves, Erick Henrique de Souza ; Oliveira, Daniel Arley Santos ; Braga, Ataualpa Albert Carmo
Source: Journal of Molecular Modeling. Unidade: IQ
Subjects: PALÁDIO, SÍNTESE ORGÂNICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ALVES, Erick Henrique de Souza e OLIVEIRA, Daniel Arley Santos e BRAGA, Ataualpa Albert Carmo. Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects. Journal of Molecular Modeling, v. 30, p. 1-11 art. 152, 2024Tradução . . Disponível em: https://dx.doi.org/10.1007/s00894-024-05930-3. Acesso em: 08 out. 2025.
APA
Alves, E. H. de S., Oliveira, D. A. S., & Braga, A. A. C. (2024). Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects. Journal of Molecular Modeling, 30, 1-11 art. 152. doi:10.1007/s00894-024-05930-3
NLM
Alves EH de S, Oliveira DAS, Braga AAC. Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects [Internet]. Journal of Molecular Modeling. 2024 ; 30 1-11 art. 152.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1007/s00894-024-05930-3
Vancouver
Alves EH de S, Oliveira DAS, Braga AAC. Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects [Internet]. Journal of Molecular Modeling. 2024 ; 30 1-11 art. 152.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1007/s00894-024-05930-3
Artigo de periodico
V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells (2024)
Khalid, Muhammad; Shafiq, Iqra ; Imran, Muhammad ; Jawaria, Rifat; Braga, Ataualpa Albert Carmo
Source: Synthetic Metals. Unidade: IQ
Subjects: CÉLULAS SOLARES, ELÉTRONS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
KHALID, Muhammad et al. V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells. Synthetic Metals, v. 303, p. 1-10 art. 117548, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.synthmet.2024.117548. Acesso em: 08 out. 2025.
APA
Khalid, M., Shafiq, I., Imran, M., Jawaria, R., & Braga, A. A. C. (2024). V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells. Synthetic Metals, 303, 1-10 art. 117548. doi:10.1016/j.synthmet.2024.117548
NLM
Khalid M, Shafiq I, Imran M, Jawaria R, Braga AAC. V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells [Internet]. Synthetic Metals. 2024 ; 303 1-10 art. 117548.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1016/j.synthmet.2024.117548
Vancouver
Khalid M, Shafiq I, Imran M, Jawaria R, Braga AAC. V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells [Internet]. Synthetic Metals. 2024 ; 303 1-10 art. 117548.[citado 2025 out. 08 ] Available from: https://dx.doi.org/10.1016/j.synthmet.2024.117548

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