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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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ABNT
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, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acsorginorgau.5c00004. Acesso em: 12 jun. 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. 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 ;[citado 2025 jun. 12 ] 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 ;[citado 2025 jun. 12 ] 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
Source: scientific reports. Unidade: IQ
Subjects: ENGENHARIA, FULERENO
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ABNT
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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] Available from: https://dx.doi.org/10.1038/s41598-025-99585-6
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
Source: Journal of Industrial and Engineering Chemistry. Unidade: IQ
Subjects: MOLÉCULA, ÓPTICA ELETRÔNICA
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ABNT
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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] 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
Source: Physical Chemistry Chemical Physics. Unidade: IQ
Subjects: FOTOQUÍMICA, INFRAVERMELHO
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ABNT
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: 12 jun. 2025.
APA
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 jun. 12 ] 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 jun. 12 ] 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
Source: RSC Advances. Unidade: IQ
Subjects: MOLÉCULA, LIGANTES
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ABNT
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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] 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
Source: scientific reports. Unidade: IQ
Subjects: ÓPTICA NÃO LINEAR, DENSIDADE
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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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] Available from: https://dx.doi.org/10.1038/s41598-025-96902-x
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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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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] Available from: https://dx.doi.org/10.1016/j.cattod.2024.115018
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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] Available from: https://dx.doi.org/10.1039/D4RA06073C
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
Source: RSC Advances. Unidade: IQ
Subjects: 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: 12 jun. 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:https://doi.org/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 jun. 12 ] 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 jun. 12 ] 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
Source: Scientific Reports. Unidade: IQ
Subjects: 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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] 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
Source: Synthetic Metals. Unidade: IQ
Subjects: 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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] Available from: https://dx.doi.org/10.1016/j.synthmet.2024.117620
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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] Available from: https://bmic2024.qui.ufmg.br/
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
Source: Proceedings. Conference titles: Brazilian Meeting on Inorganic Chemistry/BMIC. Unidade: IQ
Subjects: 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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] Available from: https://bmic2024.qui.ufmg.br/
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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] Available from: https://dx.doi.org/10.1016/j.molliq.2023.123569
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
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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] 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
Source: 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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] 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
Source: Journal of Saudi Chemical Society. Unidade: IQ
Subjects: 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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] Available from: https://dx.doi.org/10.1016/j.jscs.2024.101903
Artigo de periodico
Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach (2024)
Khalid, Muhammad ; Murtaza, Shahzad; Gull, Khansa; Abid, Saba; Imran, Muhammad ; Braga, Ataualpa Albert Carmo
Source: RSC Advances. Unidade: IQ
Subjects: ÓPTICA NÃO LINEAR, FIBRA ÓPTICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
KHALID, Muhammad et al. Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach. RSC Advances, v. 14, p. 1169–1185, 2024Tradução . . Disponível em: https://dx.doi.org/10.1039/d3ra06673h. Acesso em: 12 jun. 2025.
APA
Khalid, M., Murtaza, S., Gull, K., Abid, S., Imran, M., & Braga, A. A. C. (2024). Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach. RSC Advances, 14, 1169–1185. doi:10.1039/d3ra06673h
NLM
Khalid M, Murtaza S, Gull K, Abid S, Imran M, Braga AAC. Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach [Internet]. RSC Advances. 2024 ; 14 1169–1185.[citado 2025 jun. 12 ] Available from: https://dx.doi.org/10.1039/d3ra06673h
Vancouver
Khalid M, Murtaza S, Gull K, Abid S, Imran M, Braga AAC. Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach [Internet]. RSC Advances. 2024 ; 14 1169–1185.[citado 2025 jun. 12 ] Available from: https://dx.doi.org/10.1039/d3ra06673h
Artigo de periodico
Theoretical expedition for enhancing photovoltaic performance: DFT investigation of benzo[c][1,2,5] thiadiazole-based scaffolds for organic solar cells (2024)
Khalid, Muhammad ; Sagir, Muhammad; Zahid, Muhammad; Morais, Sara Figueirêdo de Alcântara ; Saqib, Muhammad ; Ullah, Sami; Munawar, Khurram Shahzad ; Braga, Ataualpa Albert Carmo ; Assiri, Mohammed Ali
Source: Industrial and Engineering Chemistry Research. Unidade: IQ
Subjects: ENERGIA ELÉTRICA, MOLÉCULA, ENERGIA SOLAR
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
KHALID, Muhammad et al. Theoretical expedition for enhancing photovoltaic performance: DFT investigation of benzo[c][1,2,5] thiadiazole-based scaffolds for organic solar cells. Industrial and Engineering Chemistry Research, v. 63, n. 6, p. 2726–2739, 2024Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.iecr.3c04133. Acesso em: 12 jun. 2025.
APA
Khalid, M., Sagir, M., Zahid, M., Morais, S. F. de A., Saqib, M., Ullah, S., et al. (2024). Theoretical expedition for enhancing photovoltaic performance: DFT investigation of benzo[c][1,2,5] thiadiazole-based scaffolds for organic solar cells. Industrial and Engineering Chemistry Research, 63( 6), 2726–2739. doi:10.1021/acs.iecr.3c04133
NLM
Khalid M, Sagir M, Zahid M, Morais SF de A, Saqib M, Ullah S, Munawar KS, Braga AAC, Assiri MA. Theoretical expedition for enhancing photovoltaic performance: DFT investigation of benzo[c][1,2,5] thiadiazole-based scaffolds for organic solar cells [Internet]. Industrial and Engineering Chemistry Research. 2024 ; 63( 6): 2726–2739.[citado 2025 jun. 12 ] Available from: https://dx.doi.org/10.1021/acs.iecr.3c04133
Vancouver
Khalid M, Sagir M, Zahid M, Morais SF de A, Saqib M, Ullah S, Munawar KS, Braga AAC, Assiri MA. Theoretical expedition for enhancing photovoltaic performance: DFT investigation of benzo[c][1,2,5] thiadiazole-based scaffolds for organic solar cells [Internet]. Industrial and Engineering Chemistry Research. 2024 ; 63( 6): 2726–2739.[citado 2025 jun. 12 ] Available from: https://dx.doi.org/10.1021/acs.iecr.3c04133
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 12 jun. 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 jun. 12 ] 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 jun. 12 ] Available from: https://dx.doi.org/10.1002/cphc.202400714

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