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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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://dx.doi.org/10.1016/j.cattod.2024.115018
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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://dx.doi.org/10.1016/j.molliq.2023.123569
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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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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://dx.doi.org/10.1016/j.synthmet.2024.117620
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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://dx.doi.org/10.1038/s41598-024-71777-6
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
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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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] 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
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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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://dx.doi.org/10.1016/j.jscs.2024.101903
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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://dx.doi.org/10.1039/d4ra03916e
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
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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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] 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
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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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://dx.doi.org/10.1021/acs.iecr.3c04133
Artigo de periodico
Unravelling the photovoltaic response of butterfly-shaped fulvene based chromophores with the influence of double acceptor moieties: a DFT approach (2024)
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, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.jiec.2024.07.059. Acesso em: 15 nov. 2024.
APA
Khalid, M., Kousar, S., Haq, S., Braga, A. A. C., Akram, M. Y., & Alotaibi, R. (2024). 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. 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. 2024 ;[citado 2024 nov. 15 ] 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. 2024 ;[citado 2024 nov. 15 ] Available from: https://dx.doi.org/10.1016/j.jiec.2024.07.059
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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] 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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://dx.doi.org/10.1016/j.molliq.2024.124608
Artigo de periodico
Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach (2024)
khalid, Muhammad; Tariq, Ayesha; Braga, Ataualpa Albert Carmo ; Alotaibi, Rajeh; Ojha, Suvash Chandra
Source: Scientific Reports. Unidade: IQ
Subjects: COMPOSTOS AROMÁTICOS, CÉLULAS SOLARES, QUÍMICA TEÓRICA, ENGENHARIA QUÍMICA
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ABNT
KHALID, Muhammad et al. Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach. Scientific Reports, v. 14, p. 1-15 art. 24213, 2024Tradução . . Disponível em: https://dx.doi.org/10.1038/s41598-024-74852-0. Acesso em: 15 nov. 2024.
APA
khalid, M., Tariq, A., Braga, A. A. C., Alotaibi, R., & Ojha, S. C. (2024). Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach. Scientific Reports, 14, 1-15 art. 24213. doi:10.1038/s41598-024-74852-0
NLM
khalid M, Tariq A, Braga AAC, Alotaibi R, Ojha SC. Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach [Internet]. Scientific Reports. 2024 ; 14 1-15 art. 24213.[citado 2024 nov. 15 ] Available from: https://dx.doi.org/10.1038/s41598-024-74852-0
Vancouver
khalid M, Tariq A, Braga AAC, Alotaibi R, Ojha SC. Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach [Internet]. Scientific Reports. 2024 ; 14 1-15 art. 24213.[citado 2024 nov. 15 ] Available from: https://dx.doi.org/10.1038/s41598-024-74852-0
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/629_1708205727.pdf
Artigo de periodico
Exploration of the effect of multiple acceptor and π–spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic properties: a first principles framework (2024)
Khan, Mashal; khalid, Muhammad; Murtaza, Shahzad; Braga, Ataualpa Albert Carmo ; Alrashidi, Khalid Abdullah; Ahmed, Sarfraz
Source: Scientific Reports. Unidade: IQ
Subjects: CÉLULAS SOLARES, FULERENO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
KHAN, Mashal et al. Exploration of the effect of multiple acceptor and π–spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic properties: a first principles framework. Scientific Reports, v. 14, p. 1-21 art. 19820, 2024Tradução . . Disponível em: https://dx.doi.org/10.1038/s41598-024-70457-9. Acesso em: 15 nov. 2024.
APA
Khan, M., khalid, M., Murtaza, S., Braga, A. A. C., Alrashidi, K. A., & Ahmed, S. (2024). Exploration of the effect of multiple acceptor and π–spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic properties: a first principles framework. Scientific Reports, 14, 1-21 art. 19820. doi:10.1038/s41598-024-70457-9
NLM
Khan M, khalid M, Murtaza S, Braga AAC, Alrashidi KA, Ahmed S. Exploration of the effect of multiple acceptor and π–spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic properties: a first principles framework [Internet]. Scientific Reports. 2024 ; 14 1-21 art. 19820.[citado 2024 nov. 15 ] Available from: https://dx.doi.org/10.1038/s41598-024-70457-9
Vancouver
Khan M, khalid M, Murtaza S, Braga AAC, Alrashidi KA, Ahmed S. Exploration of the effect of multiple acceptor and π–spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic properties: a first principles framework [Internet]. Scientific Reports. 2024 ; 14 1-21 art. 19820.[citado 2024 nov. 15 ] Available from: https://dx.doi.org/10.1038/s41598-024-70457-9
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://doi.org/10.1016/j.mcat.2024.114551
Artigo de periodico
Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study (2024)
Khalid, Muhammad ; Fatima, Noor; Arshad, Muhammad; Adeel, Muhammad; Braga, Ataualpa Albert Carmo ; Ahamad, Tansir
Source: RSC Advances. Unidade: IQ
Subjects: CÉLULAS SOLARES, ORBITAL MOLECULAR
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
KHALID, Muhammad et al. Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study. RSC Advances, v. 14, p. 20441–20453, 2024Tradução . . Disponível em: https://dx.doi.org/10.1039/d4ra03170a. Acesso em: 15 nov. 2024.
APA
Khalid, M., Fatima, N., Arshad, M., Adeel, M., Braga, A. A. C., & Ahamad, T. (2024). Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study. RSC Advances, 14, 20441–20453. doi:10.1039/d4ra03170a
NLM
Khalid M, Fatima N, Arshad M, Adeel M, Braga AAC, Ahamad T. Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study [Internet]. RSC Advances. 2024 ; 14 20441–20453.[citado 2024 nov. 15 ] Available from: https://dx.doi.org/10.1039/d4ra03170a
Vancouver
Khalid M, Fatima N, Arshad M, Adeel M, Braga AAC, Ahamad T. Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study [Internet]. RSC Advances. 2024 ; 14 20441–20453.[citado 2024 nov. 15 ] Available from: https://dx.doi.org/10.1039/d4ra03170a
Artigo de periodico
Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour (2024)
Khalid, Muhammad ; Maqsood, Rabia; Shafiq, Iqra ; Baby, Rabia ; Asghar, Muhammad Adnan ; Ahmed, Sarfraz ; Alshehri, Saad M ; Braga, Ataualpa Albert Carmo
Source: Arabian Journal for Science and Engineering. Unidade: IQ
Assunto: QUÍMICA QUÂNTICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
KHALID, Muhammad et al. Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour. Arabian Journal for Science and Engineering, v. 49, p. 339–359, 2024Tradução . . Disponível em: https://doi.org/10.1007/s13369-023-08136-6. Acesso em: 15 nov. 2024.
APA
Khalid, M., Maqsood, R., Shafiq, I., Baby, R., Asghar, M. A., Ahmed, S., et al. (2024). Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour. Arabian Journal for Science and Engineering, 49, 339–359. doi:10.1007/s13369-023-08136-6
NLM
Khalid M, Maqsood R, Shafiq I, Baby R, Asghar MA, Ahmed S, Alshehri SM, Braga AAC. Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour [Internet]. Arabian Journal for Science and Engineering. 2024 ; 49 339–359.[citado 2024 nov. 15 ] Available from: https://doi.org/10.1007/s13369-023-08136-6
Vancouver
Khalid M, Maqsood R, Shafiq I, Baby R, Asghar MA, Ahmed S, Alshehri SM, Braga AAC. Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour [Internet]. Arabian Journal for Science and Engineering. 2024 ; 49 339–359.[citado 2024 nov. 15 ] Available from: https://doi.org/10.1007/s13369-023-08136-6
Artigo de periodico
Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: a DFT approach (2024)
Khalid, Muhammad; Yasmeen, Sidra; Ahmed, Sarfraz ; Asghar, Muhammad Adnan; Imran, Muhammad; Braga, Ataualpa Albert Carmo ; Ojha, Suvash Chandra
Source: Arabian Journal of Chemistry. Unidade: IQ
Subjects: ENGENHARIA, MATERIAIS ÓPTICOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
KHALID, Muhammad et al. Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: a DFT approach. Arabian Journal of Chemistry, v. 17, p. 1-11 art. 105753, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.arabjc.2024.105753. Acesso em: 15 nov. 2024.
APA
Khalid, M., Yasmeen, S., Ahmed, S., Asghar, M. A., Imran, M., Braga, A. A. C., & Ojha, S. C. (2024). Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: a DFT approach. Arabian Journal of Chemistry, 17, 1-11 art. 105753. doi:10.1016/j.arabjc.2024.105753
NLM
Khalid M, Yasmeen S, Ahmed S, Asghar MA, Imran M, Braga AAC, Ojha SC. Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: a DFT approach [Internet]. Arabian Journal of Chemistry. 2024 ; 17 1-11 art. 105753.[citado 2024 nov. 15 ] Available from: https://dx.doi.org/10.1016/j.arabjc.2024.105753
Vancouver
Khalid M, Yasmeen S, Ahmed S, Asghar MA, Imran M, Braga AAC, Ojha SC. Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: a DFT approach [Internet]. Arabian Journal of Chemistry. 2024 ; 17 1-11 art. 105753.[citado 2024 nov. 15 ] Available from: https://dx.doi.org/10.1016/j.arabjc.2024.105753
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: 15 nov. 2024.
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 2024 nov. 15 ] 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 2024 nov. 15 ] Available from: https://dx.doi.org/10.1080/10406638.2023.2235871

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