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  • Artigo de periodico

    Acid selenites as new selenium precursor for CdSe quantum dot synthesis (2024)

    Souza Junior, João B. ; Beatriz Mouriño ; Gehlen, Marcelo Henrique ; Moraes, Daniel Angeli de ; Bettini, Jefferson; Varanda, Laudemir Carlos

    Fonte: Heliyon. Unidade: IQSC

    Assuntos: SELÊNIO, QUÍMICA QUÂNTICA

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      SOUZA JUNIOR, João B. et al. Acid selenites as new selenium precursor for CdSe quantum dot synthesis. Heliyon, v. 10, p. e23837, 2024Tradução . . Disponível em: https://doi.org/10.1016/j.heliyon.2023.e23837. Acesso em: 02 nov. 2024.

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      Souza Junior, J. B., Beatriz Mouriño,, Gehlen, M. H., Moraes, D. A. de, Bettini, J., & Varanda, L. C. (2024). Acid selenites as new selenium precursor for CdSe quantum dot synthesis. Heliyon, 10, e23837. doi:10.1016/j.heliyon.2023.e23837

    • NLM

      Souza Junior JB, Beatriz Mouriño, Gehlen MH, Moraes DA de, Bettini J, Varanda LC. Acid selenites as new selenium precursor for CdSe quantum dot synthesis [Internet]. Heliyon. 2024 ;10 e23837.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1016/j.heliyon.2023.e23837

    • Vancouver

      Souza Junior JB, Beatriz Mouriño, Gehlen MH, Moraes DA de, Bettini J, Varanda LC. Acid selenites as new selenium precursor for CdSe quantum dot synthesis [Internet]. Heliyon. 2024 ;10 e23837.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1016/j.heliyon.2023.e23837

  • Trabalho de evento-resumo

    Kinetic study of the sulfapyridine photodegradation reaction in aqueous solution: Effects of ions and explicit solvation (2024)

    Santos, José Luiz Felix ; Souza, Gabriel L.C. de ; Haiduke, Roberto Luiz Andrade

    Fonte: Book of Abstracts. Nome do evento: Congress of Theoretical Chemists of Latin Expression - CHITEL. Unidade: IQSC

    Assuntos: QUÍMICA QUÂNTICA, SOLVATAÇÃO

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      SANTOS, José Luiz Felix e SOUZA, Gabriel L.C. de e HAIDUKE, Roberto Luiz Andrade. Kinetic study of the sulfapyridine photodegradation reaction in aqueous solution: Effects of ions and explicit solvation. 2024, Anais.. Namur: Instituto de Química de São Carlos, Universidade de São Paulo, 2024. Disponível em: https://chitel-2024.unamur.be/programme. Acesso em: 02 nov. 2024.

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      Santos, J. L. F., Souza, G. L. C. de, & Haiduke, R. L. A. (2024). Kinetic study of the sulfapyridine photodegradation reaction in aqueous solution: Effects of ions and explicit solvation. In Book of Abstracts. Namur: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://chitel-2024.unamur.be/programme

    • NLM

      Santos JLF, Souza GLC de, Haiduke RLA. Kinetic study of the sulfapyridine photodegradation reaction in aqueous solution: Effects of ions and explicit solvation [Internet]. Book of Abstracts. 2024 ;[citado 2024 nov. 02 ] Available from: https://chitel-2024.unamur.be/programme

    • Vancouver

      Santos JLF, Souza GLC de, Haiduke RLA. Kinetic study of the sulfapyridine photodegradation reaction in aqueous solution: Effects of ions and explicit solvation [Internet]. Book of Abstracts. 2024 ;[citado 2024 nov. 02 ] Available from: https://chitel-2024.unamur.be/programme

  • Editor de periodico

    Frontiers in Quantum Science and Technology (2024)

    Jelezko, Fedor (Editor); Pinto, Diogo de Oliveira Soares (Editor)

    Unidade: IFSC

    Assuntos: QUÍMICA QUÂNTICA, MECÂNICA QUÂNTICA

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    • ABNT

      Frontiers in Quantum Science and Technology. . Lausanne: Frontiers Research Foundation. . Acesso em: 02 nov. 2024. , 2024

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      Frontiers in Quantum Science and Technology. (2024). Frontiers in Quantum Science and Technology. Lausanne: Frontiers Research Foundation.

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      Frontiers in Quantum Science and Technology. 2024 ;[citado 2024 nov. 02 ]

    • Vancouver

      Frontiers in Quantum Science and Technology. 2024 ;[citado 2024 nov. 02 ]

  • Artigo de periodico

    Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations (2024)

    Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Autschbach, Jochen

    Fonte: Journal of Chemical Physics. Unidade: IQ

    Assuntos: RESSONÂNCIA MAGNÉTICA NUCLEAR, QUÍMICA QUÂNTICA

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      BATISTA, Patrick Rodrigues e DUCATI, Lucas Colucci e AUTSCHBACH, Jochen. Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations. Journal of Chemical Physics, v. 160, p. 1-13 art. 114307, 2024Tradução . . Disponível em: https://dx.doi.org/10.1063/5.0196853. Acesso em: 02 nov. 2024.

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      Batista, P. R., Ducati, L. C., & Autschbach, J. (2024). Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations. Journal of Chemical Physics, 160, 1-13 art. 114307. doi:10.1063/5.0196853

    • NLM

      Batista PR, Ducati LC, Autschbach J. Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations [Internet]. Journal of Chemical Physics. 2024 ; 160 1-13 art. 114307.[citado 2024 nov. 02 ] Available from: https://dx.doi.org/10.1063/5.0196853

    • Vancouver

      Batista PR, Ducati LC, Autschbach J. Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations [Internet]. Journal of Chemical Physics. 2024 ; 160 1-13 art. 114307.[citado 2024 nov. 02 ] Available from: https://dx.doi.org/10.1063/5.0196853

  • Artigo de periodico

    Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil (2024)

    Miguel, Miriam Navarrete; Giussani, Angelo ; Rubio, Mercedes; Pasqua, Martial Boggio ; Borin, Antonio Carlos ; Sanjuan, Daniel Raca

    Fonte: Journal of Physical Chemistry A. Unidade: IQ

    Assuntos: QUÍMICA QUÂNTICA, TERAPIA FOTODINÂMICA

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      MIGUEL, Miriam Navarrete et al. Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil. Journal of Physical Chemistry A, v. 128, n. 12, p. 2273–2285, 2024Tradução . . Disponível em: dx.doi.org/10.1021/acs.jpca.3c06310. Acesso em: 02 nov. 2024.

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      Miguel, M. N., Giussani, A., Rubio, M., Pasqua, M. B., Borin, A. C., & Sanjuan, D. R. (2024). Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil. Journal of Physical Chemistry A, 128( 12), 2273–2285. doi:10.1021/acs.jpca.3c06310

    • NLM

      Miguel MN, Giussani A, Rubio M, Pasqua MB, Borin AC, Sanjuan DR. Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil [Internet]. Journal of Physical Chemistry A. 2024 ; 128( 12): 2273–2285.[citado 2024 nov. 02 ] Available from: dx.doi.org/10.1021/acs.jpca.3c06310

    • Vancouver

      Miguel MN, Giussani A, Rubio M, Pasqua MB, Borin AC, Sanjuan DR. Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil [Internet]. Journal of Physical Chemistry A. 2024 ; 128( 12): 2273–2285.[citado 2024 nov. 02 ] Available from: dx.doi.org/10.1021/acs.jpca.3c06310

  • 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

    Fonte: Polycyclic Aromatic Compounds. Unidade: IQ

    Assuntos: QUÍMICA QUÂNTICA, ESPECTROSCOPIA

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      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: 02 nov. 2024.

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      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. 02 ] 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. 02 ] Available from: https://dx.doi.org/10.1080/10406638.2023.2235871

  • Artigo de periodico

    Tuning the linear optical properties and two-photon absorption on the cinnamylideneacetophenone derivatives: the effect of methoxy group by a experimental and theoretical point of view (2024)

    Santos, Carlos Henrique Domingues dos ; Pelosi, André Gasparotto ; Valverde, João Victor Pereira ; Cocca, Leandro Henrique Zucolotto ; Pinto, Diana Cláudia Gouveia Alves ; Faustino, Maria do Amparo Ferreira ; Mendonça, Cleber Renato ; Silva, Daniel Luiz da ; De Boni, Leonardo

    Fonte: Journal of Photochemistry and Photobiology A. Unidade: IFSC

    Assuntos: ABSORÇÃO, FOTÔNICA, QUÍMICA QUÂNTICA, PROPRIEDADES ÓPTICAS DA SOLUÇÃO

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      SANTOS, Carlos Henrique Domingues dos et al. Tuning the linear optical properties and two-photon absorption on the cinnamylideneacetophenone derivatives: the effect of methoxy group by a experimental and theoretical point of view. Journal of Photochemistry and Photobiology A, v. 453, p. 115648-1-115648-8 + supplementary data, 2024Tradução . . Disponível em: https://doi.org/10.1016/j.jphotochem.2024.115648. Acesso em: 02 nov. 2024.

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      Santos, C. H. D. dos, Pelosi, A. G., Valverde, J. V. P., Cocca, L. H. Z., Pinto, D. C. G. A., Faustino, M. do A. F., et al. (2024). Tuning the linear optical properties and two-photon absorption on the cinnamylideneacetophenone derivatives: the effect of methoxy group by a experimental and theoretical point of view. Journal of Photochemistry and Photobiology A, 453, 115648-1-115648-8 + supplementary data. doi:10.1016/j.jphotochem.2024.115648

    • NLM

      Santos CHD dos, Pelosi AG, Valverde JVP, Cocca LHZ, Pinto DCGA, Faustino M do AF, Mendonça CR, Silva DL da, De Boni L. Tuning the linear optical properties and two-photon absorption on the cinnamylideneacetophenone derivatives: the effect of methoxy group by a experimental and theoretical point of view [Internet]. Journal of Photochemistry and Photobiology A. 2024 ; 453 115648-1-115648-8 + supplementary data.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1016/j.jphotochem.2024.115648

    • Vancouver

      Santos CHD dos, Pelosi AG, Valverde JVP, Cocca LHZ, Pinto DCGA, Faustino M do AF, Mendonça CR, Silva DL da, De Boni L. Tuning the linear optical properties and two-photon absorption on the cinnamylideneacetophenone derivatives: the effect of methoxy group by a experimental and theoretical point of view [Internet]. Journal of Photochemistry and Photobiology A. 2024 ; 453 115648-1-115648-8 + supplementary data.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1016/j.jphotochem.2024.115648

  • 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

    Fonte: Arabian Journal for Science and Engineering. Unidade: IQ

    Assunto: QUÍMICA QUÂNTICA

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      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: 02 nov. 2024.

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      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. 02 ] 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. 02 ] Available from: https://doi.org/10.1007/s13369-023-08136-6

  • Tese (Doutorado)

    Análise da estabilidade de estados de transição em reações químicas com uso de ferramentas da Teoria Quântica de Átomos em Moléculas (2023)

    Macedo, Gabriel Kossaka; Haiduke, Roberto Luiz Andrade (Orientador)

    Unidade: IQSC

    Assuntos: QUÍMICA QUÂNTICA, ÁTOMOS

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      MACEDO, Gabriel Kossaka. Análise da estabilidade de estados de transição em reações químicas com uso de ferramentas da Teoria Quântica de Átomos em Moléculas. 2023. Tese (Doutorado) – Universidade de São Paulo, São Carlos, 2023. Disponível em: https://www.teses.usp.br/teses/disponiveis/75/75134/tde-17102023-110838/. Acesso em: 02 nov. 2024.

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      Macedo, G. K. (2023). Análise da estabilidade de estados de transição em reações químicas com uso de ferramentas da Teoria Quântica de Átomos em Moléculas (Tese (Doutorado). Universidade de São Paulo, São Carlos. Recuperado de https://www.teses.usp.br/teses/disponiveis/75/75134/tde-17102023-110838/

    • NLM

      Macedo GK. Análise da estabilidade de estados de transição em reações químicas com uso de ferramentas da Teoria Quântica de Átomos em Moléculas [Internet]. 2023 ;[citado 2024 nov. 02 ] Available from: https://www.teses.usp.br/teses/disponiveis/75/75134/tde-17102023-110838/

    • Vancouver

      Macedo GK. Análise da estabilidade de estados de transição em reações químicas com uso de ferramentas da Teoria Quântica de Átomos em Moléculas [Internet]. 2023 ;[citado 2024 nov. 02 ] Available from: https://www.teses.usp.br/teses/disponiveis/75/75134/tde-17102023-110838/

  • Artigo de periodico

    DFT and ab initio molecular dynamics simulation study of the infrared spectrum of the protic ionic liquid 2-hydroxyethylammonium formate (2023)

    Paschoal, Vitor Hugo ; Ribeiro, Mauro Carlos Costa

    Fonte: Physical Chemistry Chemical Physics. Unidade: IQ

    Assuntos: LÍQUIDOS IÔNICOS, ESPECTROSCOPIA INFRAVERMELHA, QUÍMICA QUÂNTICA

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      PASCHOAL, Vitor Hugo e RIBEIRO, Mauro Carlos Costa. DFT and ab initio molecular dynamics simulation study of the infrared spectrum of the protic ionic liquid 2-hydroxyethylammonium formate. Physical Chemistry Chemical Physics, v. 25, n. 39, p. 26475-26485, 2023Tradução . . Disponível em: https://dx.doi.org/10.1039/D3CP02914J. Acesso em: 02 nov. 2024.

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      Paschoal, V. H., & Ribeiro, M. C. C. (2023). DFT and ab initio molecular dynamics simulation study of the infrared spectrum of the protic ionic liquid 2-hydroxyethylammonium formate. Physical Chemistry Chemical Physics, 25( 39), 26475-26485. doi:10.1039/D3CP02914J

    • NLM

      Paschoal VH, Ribeiro MCC. DFT and ab initio molecular dynamics simulation study of the infrared spectrum of the protic ionic liquid 2-hydroxyethylammonium formate [Internet]. Physical Chemistry Chemical Physics. 2023 ; 25( 39): 26475-26485.[citado 2024 nov. 02 ] Available from: https://dx.doi.org/10.1039/D3CP02914J

    • Vancouver

      Paschoal VH, Ribeiro MCC. DFT and ab initio molecular dynamics simulation study of the infrared spectrum of the protic ionic liquid 2-hydroxyethylammonium formate [Internet]. Physical Chemistry Chemical Physics. 2023 ; 25( 39): 26475-26485.[citado 2024 nov. 02 ] Available from: https://dx.doi.org/10.1039/D3CP02914J

  • Artigo de periodico

    A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores (2023)

    Shafiq, Iqra; Ishaque, Ume Habiba; Khalid, Muhammad ; Braga, Ataualpa Albert Carmo ; Asghar, Muhammad Adnan; Alshehri, Saad M; Ahmed, Sarfraz; Ojha, Suvash Chandra

    Fonte: Journal of Saudi Chemical Society. Unidade: IQ

    Assunto: QUÍMICA QUÂNTICA

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      SHAFIQ, Iqra et al. A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores. Journal of Saudi Chemical Society, v. 27, p. 1-16 art. 101707, 2023Tradução . . Disponível em: https://dx.doi.org/10.1016/j.jscs.2023.101707. Acesso em: 02 nov. 2024.

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      Shafiq, I., Ishaque, U. H., Khalid, M., Braga, A. A. C., Asghar, M. A., Alshehri, S. M., et al. (2023). A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores. Journal of Saudi Chemical Society, 27, 1-16 art. 101707. doi:10.1016/j.jscs.2023.101707

    • NLM

      Shafiq I, Ishaque UH, Khalid M, Braga AAC, Asghar MA, Alshehri SM, Ahmed S, Ojha SC. A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores [Internet]. Journal of Saudi Chemical Society. 2023 ; 27 1-16 art. 101707.[citado 2024 nov. 02 ] Available from: https://dx.doi.org/10.1016/j.jscs.2023.101707

    • Vancouver

      Shafiq I, Ishaque UH, Khalid M, Braga AAC, Asghar MA, Alshehri SM, Ahmed S, Ojha SC. A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores [Internet]. Journal of Saudi Chemical Society. 2023 ; 27 1-16 art. 101707.[citado 2024 nov. 02 ] Available from: https://dx.doi.org/10.1016/j.jscs.2023.101707

  • Artigo de periodico

    Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: efficient organic solar cells (2023)

    Khalid, Muhammad; Mustafa, Ayesha; Ahmed, Sarfraz; Asghar, Muhammad Adnan; Ahamad, Tansir ; Braga, Ataualpa Albert Carmo ; Ojha, Suvash Chandra

    Fonte: Arabian Journal of Chemistry. Unidade: IQ

    Assuntos: CÉLULAS SOLARES, QUÍMICA QUÂNTICA

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      KHALID, Muhammad et al. Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: efficient organic solar cells. Arabian Journal of Chemistry, v. 16, p. 1-15 art. 105271, 2023Tradução . . Disponível em: https://dx.doi.org/10.1016/j.arabjc.2023.105271. Acesso em: 02 nov. 2024.

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      Khalid, M., Mustafa, A., Ahmed, S., Asghar, M. A., Ahamad, T., Braga, A. A. C., & Ojha, S. C. (2023). Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: efficient organic solar cells. Arabian Journal of Chemistry, 16, 1-15 art. 105271. doi:10.1016/j.arabjc.2023.105271

    • NLM

      Khalid M, Mustafa A, Ahmed S, Asghar MA, Ahamad T, Braga AAC, Ojha SC. Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: efficient organic solar cells [Internet]. Arabian Journal of Chemistry. 2023 ; 16 1-15 art. 105271.[citado 2024 nov. 02 ] Available from: https://dx.doi.org/10.1016/j.arabjc.2023.105271

    • Vancouver

      Khalid M, Mustafa A, Ahmed S, Asghar MA, Ahamad T, Braga AAC, Ojha SC. Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: efficient organic solar cells [Internet]. Arabian Journal of Chemistry. 2023 ; 16 1-15 art. 105271.[citado 2024 nov. 02 ] Available from: https://dx.doi.org/10.1016/j.arabjc.2023.105271

  • Artigo de periodico

    Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study (2023)

    Hussain, Shahid; Adeel, Muhammad; Khalid, Muhammad ; Aiman, Ume; Villinger, Alexander ; Braga, Ataualpa Albert Carmo ; Alshehri, Saad M ; Asghar, Muhammad Adnan

    Fonte: Journal of Molecular Structure. Unidade: IQ

    Assunto: QUÍMICA QUÂNTICA

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      HUSSAIN, Shahid et al. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study. Journal of Molecular Structure, v. 1290, p. 1-12 art. 135948, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2023.135948. Acesso em: 02 nov. 2024.

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      Hussain, S., Adeel, M., Khalid, M., Aiman, U., Villinger, A., Braga, A. A. C., et al. (2023). Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study. Journal of Molecular Structure, 1290, 1-12 art. 135948. doi:10.1016/j.molstruc.2023.135948

    • NLM

      Hussain S, Adeel M, Khalid M, Aiman U, Villinger A, Braga AAC, Alshehri SM, Asghar MA. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study [Internet]. Journal of Molecular Structure. 2023 ; 1290 1-12 art. 135948.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1016/j.molstruc.2023.135948

    • Vancouver

      Hussain S, Adeel M, Khalid M, Aiman U, Villinger A, Braga AAC, Alshehri SM, Asghar MA. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study [Internet]. Journal of Molecular Structure. 2023 ; 1290 1-12 art. 135948.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1016/j.molstruc.2023.135948

  • Artigo de periodico

    A comprehensive benchmark investigation of quantum chemical methods for carbocations (2023)

    Oliveira, Marcelo T. de ; Alves, Júlia M. A; Vrech, Natália Lussari ; Braga, Ataualpa Albert Carmo ; Barboza, Cristina A

    Fonte: Physical Chemistry Chemical Physics. Unidade: IQ

    Assunto: QUÍMICA QUÂNTICA

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      OLIVEIRA, Marcelo T. de et al. A comprehensive benchmark investigation of quantum chemical methods for carbocations. Physical Chemistry Chemical Physics, v. 25, n. 3, p. 1903–1922, 2023Tradução . . Disponível em: https://doi.org/10.1039/d2cp04603b. Acesso em: 02 nov. 2024.

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      Oliveira, M. T. de, Alves, J. M. A., Vrech, N. L., Braga, A. A. C., & Barboza, C. A. (2023). A comprehensive benchmark investigation of quantum chemical methods for carbocations. Physical Chemistry Chemical Physics, 25( 3), 1903–1922. doi:10.1039/d2cp04603b

    • NLM

      Oliveira MT de, Alves JMA, Vrech NL, Braga AAC, Barboza CA. A comprehensive benchmark investigation of quantum chemical methods for carbocations [Internet]. Physical Chemistry Chemical Physics. 2023 ; 25( 3): 1903–1922.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1039/d2cp04603b

    • Vancouver

      Oliveira MT de, Alves JMA, Vrech NL, Braga AAC, Barboza CA. A comprehensive benchmark investigation of quantum chemical methods for carbocations [Internet]. Physical Chemistry Chemical Physics. 2023 ; 25( 3): 1903–1922.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1039/d2cp04603b

  • Tese (Doutorado)

    Dicátions diatômicos contendo metais de transição: estrutura eletrônica, espectroscopia, termoquímica e reatividade (2023)

    Romeu, João Gabriel Farias ; Ornellas, Fernando Rei (Orientador)

    Unidade: IQ

    Assuntos: QUÍMICA QUÂNTICA, ESPECTROSCOPIA MOLECULAR, CINÉTICA QUÍMICA

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      ROMEU, João Gabriel Farias. Dicátions diatômicos contendo metais de transição: estrutura eletrônica, espectroscopia, termoquímica e reatividade. 2023. Tese (Doutorado) – Universidade de São Paulo, São Paulo, 2023. Disponível em: https://www.teses.usp.br/teses/disponiveis/46/46136/tde-11122023-125846/. Acesso em: 02 nov. 2024.

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      Romeu, J. G. F. (2023). Dicátions diatômicos contendo metais de transição: estrutura eletrônica, espectroscopia, termoquímica e reatividade (Tese (Doutorado). Universidade de São Paulo, São Paulo. Recuperado de https://www.teses.usp.br/teses/disponiveis/46/46136/tde-11122023-125846/

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      Romeu JGF. Dicátions diatômicos contendo metais de transição: estrutura eletrônica, espectroscopia, termoquímica e reatividade [Internet]. 2023 ;[citado 2024 nov. 02 ] Available from: https://www.teses.usp.br/teses/disponiveis/46/46136/tde-11122023-125846/

    • Vancouver

      Romeu JGF. Dicátions diatômicos contendo metais de transição: estrutura eletrônica, espectroscopia, termoquímica e reatividade [Internet]. 2023 ;[citado 2024 nov. 02 ] Available from: https://www.teses.usp.br/teses/disponiveis/46/46136/tde-11122023-125846/

  • Artigo de periodico

    Singlet molecular oxygen generation via unexpected emission Color-Tunable CdSe/ZnS nanocrystals for applications in photodynamic therapy (2023)

    Khan, Zahid Ullah ; Khan, Latif Ullah ; Uchiyama, Mayara Klimuk ; Prado, Fernanda Manso ; Faria, Rodrigo Lucas de; Costa, Israel Ferreira ; Miyamoto, Sayuri ; Araki, Koiti ; Gidlund, Magnus Ake ; Brito, Hermi Felinto de ; Di Mascio, Paolo

    Fonte: ACS Applied Nano Materials. Unidades: IQ, ICB

    Assuntos: IMUNOLOGIA, OXIGENOTERAPIA, OXIGÊNIO, TROCA IÔNICA, NANOPARTÍCULAS, ÁCIDOS GRAXOS, COMPOSTOS ORGÂNICOS, QUÍMICA QUÂNTICA

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      KHAN, Zahid Ullah et al. Singlet molecular oxygen generation via unexpected emission Color-Tunable CdSe/ZnS nanocrystals for applications in photodynamic therapy. ACS Applied Nano Materials, v. 6, n. 5, p. 3767–3780, 2023Tradução . . Disponível em: https://doi.org/10.1021/acsanm.2c05482. Acesso em: 02 nov. 2024.

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      Khan, Z. U., Khan, L. U., Uchiyama, M. K., Prado, F. M., Faria, R. L. de, Costa, I. F., et al. (2023). Singlet molecular oxygen generation via unexpected emission Color-Tunable CdSe/ZnS nanocrystals for applications in photodynamic therapy. ACS Applied Nano Materials, 6( 5), 3767–3780. doi:10.1021/acsanm.2c05482

    • NLM

      Khan ZU, Khan LU, Uchiyama MK, Prado FM, Faria RL de, Costa IF, Miyamoto S, Araki K, Gidlund MA, Brito HF de, Di Mascio P. Singlet molecular oxygen generation via unexpected emission Color-Tunable CdSe/ZnS nanocrystals for applications in photodynamic therapy [Internet]. ACS Applied Nano Materials. 2023 ; 6( 5): 3767–3780.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1021/acsanm.2c05482

    • Vancouver

      Khan ZU, Khan LU, Uchiyama MK, Prado FM, Faria RL de, Costa IF, Miyamoto S, Araki K, Gidlund MA, Brito HF de, Di Mascio P. Singlet molecular oxygen generation via unexpected emission Color-Tunable CdSe/ZnS nanocrystals for applications in photodynamic therapy [Internet]. ACS Applied Nano Materials. 2023 ; 6( 5): 3767–3780.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1021/acsanm.2c05482

  • Artigo de periodico

    Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach (2023)

    Khalid, Muhammad; Shafiq, Iqra; Asghar, Muhammad Adnan; Braga, Ataualpa Albert Carmo ; Alshehri, Saad M; Haroon, Muhammad; Sanyang, Muhammed Lamin

    Fonte: Scientific Reports. Unidade: IQ

    Assuntos: QUÍMICA QUÂNTICA, MATERIAIS ÓPTICOS

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      KHALID, Muhammad et al. Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach. Scientific Reports, v. 13, p. 1-16 art. 20104, 2023Tradução . . Disponível em: https://dx.doi.org/10.1038/s41598-023-44327-9. Acesso em: 02 nov. 2024.

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      Khalid, M., Shafiq, I., Asghar, M. A., Braga, A. A. C., Alshehri, S. M., Haroon, M., & Sanyang, M. L. (2023). Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach. Scientific Reports, 13, 1-16 art. 20104. doi:10.1038/s41598-023-44327-9

    • NLM

      Khalid M, Shafiq I, Asghar MA, Braga AAC, Alshehri SM, Haroon M, Sanyang ML. Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach [Internet]. Scientific Reports. 2023 ; 13 1-16 art. 20104.[citado 2024 nov. 02 ] Available from: https://dx.doi.org/10.1038/s41598-023-44327-9

    • Vancouver

      Khalid M, Shafiq I, Asghar MA, Braga AAC, Alshehri SM, Haroon M, Sanyang ML. Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach [Internet]. Scientific Reports. 2023 ; 13 1-16 art. 20104.[citado 2024 nov. 02 ] Available from: https://dx.doi.org/10.1038/s41598-023-44327-9

  • Artigo de periodico

    Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties (2023)

    Kausar, Naghmana ; Murtaza, Shahzad ; Khalid, Muhammad; Shoukat, Uzma; Asad, Mehwish; Arshad, Muhammad Nadeem ; Asiri, Abdullah M ; Braga, Ataualpa Albert Carmo

    Fonte: Journal of Molecular Structure. Unidade: IQ

    Assuntos: COMPOSTOS ORGÂNICOS, QUÍMICA QUÂNTICA

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      KAUSAR, Naghmana et al. Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties. Journal of Molecular Structure, v. 1272, p. 1-14 art. 134208, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.134208. Acesso em: 02 nov. 2024.

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      Kausar, N., Murtaza, S., Khalid, M., Shoukat, U., Asad, M., Arshad, M. N., et al. (2023). Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties. Journal of Molecular Structure, 1272, 1-14 art. 134208. doi:10.1016/j.molstruc.2022.134208

    • NLM

      Kausar N, Murtaza S, Khalid M, Shoukat U, Asad M, Arshad MN, Asiri AM, Braga AAC. Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-14 art. 134208.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134208

    • Vancouver

      Kausar N, Murtaza S, Khalid M, Shoukat U, Asad M, Arshad MN, Asiri AM, Braga AAC. Experimental and quantum chemical approaches for Hydrazide-based crystalline organic chromophores: synthesis, SC-XRD, spectroscopic and nonlinear optical properties [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-14 art. 134208.[citado 2024 nov. 02 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134208

  • Trabalho de evento-resumo

    State-selective charge exchange in ion-molecule and three-body recombination in ion-atom-atom rubidium systems at the ultracold temperatures (2023)

    Pandey, Amrendra; Vexiau, Romain; Marcassa, Luís Gustavo ; Dulieu, Olivier; Bouloufa-Maafa, Nadia

    Fonte: Book of Abstracts. Nome do evento: Conference of the European Group on Atomic Systems - EGAS. Unidade: IFSC

    Assuntos: MOLÉCULA, ÍONS, ÁTOMOS, QUÍMICA QUÂNTICA, BAIXA TEMPERATURA

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      PANDEY, Amrendra et al. State-selective charge exchange in ion-molecule and three-body recombination in ion-atom-atom rubidium systems at the ultracold temperatures. 2023, Anais.. Strasbourg: Université de Strasbourg, 2023. Disponível em: https://egas54.org/wp-content/uploads/2023/06/abstract_booklet.pdf. Acesso em: 02 nov. 2024.

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      Pandey, A., Vexiau, R., Marcassa, L. G., Dulieu, O., & Bouloufa-Maafa, N. (2023). State-selective charge exchange in ion-molecule and three-body recombination in ion-atom-atom rubidium systems at the ultracold temperatures. In Book of Abstracts. Strasbourg: Université de Strasbourg. Recuperado de https://egas54.org/wp-content/uploads/2023/06/abstract_booklet.pdf

    • NLM

      Pandey A, Vexiau R, Marcassa LG, Dulieu O, Bouloufa-Maafa N. State-selective charge exchange in ion-molecule and three-body recombination in ion-atom-atom rubidium systems at the ultracold temperatures [Internet]. Book of Abstracts. 2023 ;[citado 2024 nov. 02 ] Available from: https://egas54.org/wp-content/uploads/2023/06/abstract_booklet.pdf

    • Vancouver

      Pandey A, Vexiau R, Marcassa LG, Dulieu O, Bouloufa-Maafa N. State-selective charge exchange in ion-molecule and three-body recombination in ion-atom-atom rubidium systems at the ultracold temperatures [Internet]. Book of Abstracts. 2023 ;[citado 2024 nov. 02 ] Available from: https://egas54.org/wp-content/uploads/2023/06/abstract_booklet.pdf

  • Artigo de periodico

    Orbital localization and the role of the Fe and As 4 p orbitals in BaFe 2 As 2 probed by XANES (2022)

    Figueiredo, Alvaro Godoy de ; Cantarino, Marli dos Reis ; Silva Neto ; Pakuszewski, K. R. ; Grossi, Rogério Murilo ; Christovam, D. S. ; Souza, Jean ; Piva, Mario Moda ; Freitas, G. S.; Pagliuso, P. G.; Adriano, C.; Garcia, F. A.

    Fonte: Physical Review B. Unidades: IF, IQ

    Assuntos: FÍSICO-QUÍMICA, FÍSICA MODERNA, ESPECTROSCOPIA DE RAIO X, ESTRUTURA ELETRÔNICA, QUÍMICA QUÂNTICA, SUPERCONDUTIVIDADE

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      FIGUEIREDO, Alvaro Godoy de et al. Orbital localization and the role of the Fe and As 4 p orbitals in BaFe 2 As 2 probed by XANES. Physical Review B, v. 105, n. 4, 2022Tradução . . Disponível em: https://doi.org/10.1103/PhysRevB.105.045130. Acesso em: 02 nov. 2024.

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      Figueiredo, A. G. de, Cantarino, M. dos R., Silva Neto,, Pakuszewski, K. R., Grossi, R. M., Christovam, D. S., et al. (2022). Orbital localization and the role of the Fe and As 4 p orbitals in BaFe 2 As 2 probed by XANES. Physical Review B, 105( 4). doi:10.1103/PhysRevB.105.045130

    • NLM

      Figueiredo AG de, Cantarino M dos R, Silva Neto, Pakuszewski KR, Grossi RM, Christovam DS, Souza J, Piva MM, Freitas GS, Pagliuso PG, Adriano C, Garcia FA. Orbital localization and the role of the Fe and As 4 p orbitals in BaFe 2 As 2 probed by XANES [Internet]. Physical Review B. 2022 ; 105( 4):[citado 2024 nov. 02 ] Available from: https://doi.org/10.1103/PhysRevB.105.045130

    • Vancouver

      Figueiredo AG de, Cantarino M dos R, Silva Neto, Pakuszewski KR, Grossi RM, Christovam DS, Souza J, Piva MM, Freitas GS, Pagliuso PG, Adriano C, Garcia FA. Orbital localization and the role of the Fe and As 4 p orbitals in BaFe 2 As 2 probed by XANES [Internet]. Physical Review B. 2022 ; 105( 4):[citado 2024 nov. 02 ] Available from: https://doi.org/10.1103/PhysRevB.105.045130

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