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  • Artigo de periodico

    Photophysical properties of 3-arylthioimidazo[1,2-a]pyridine derivatives: the role of peripheral electron-donating and electron-withdrawing groups in the advance of organic materials engineering (2024)

    Cocca, Leandro Henrique Zucolotto ; Valverde, João Victor Pereira; Bescont, Julie le; Breton-Patient, Chloé; Piguel, Sandrine ; Silva, Daniel Luiz da; Mendonça, Cleber Renato ; De Boni, Leonardo

    Source: Journal of Molecular Structure. Unidade: IFSC

    Subjects: ÓPTICA, FLUORESCÊNCIA, PROPRIEDADES ÓPTICAS DA SOLUÇÃO

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      COCCA, Leandro Henrique Zucolotto et al. Photophysical properties of 3-arylthioimidazo[1,2-a]pyridine derivatives: the role of peripheral electron-donating and electron-withdrawing groups in the advance of organic materials engineering. Journal of Molecular Structure, v. 1300, p. 137221-1-137221-9, 2024Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2023.137221. Acesso em: 16 ago. 2024.

    • APA

      Cocca, L. H. Z., Valverde, J. V. P., Bescont, J. le, Breton-Patient, C., Piguel, S., Silva, D. L. da, et al. (2024). Photophysical properties of 3-arylthioimidazo[1,2-a]pyridine derivatives: the role of peripheral electron-donating and electron-withdrawing groups in the advance of organic materials engineering. Journal of Molecular Structure, 1300, 137221-1-137221-9. doi:10.1016/j.molstruc.2023.137221

    • NLM

      Cocca LHZ, Valverde JVP, Bescont J le, Breton-Patient C, Piguel S, Silva DL da, Mendonça CR, De Boni L. Photophysical properties of 3-arylthioimidazo[1,2-a]pyridine derivatives: the role of peripheral electron-donating and electron-withdrawing groups in the advance of organic materials engineering [Internet]. Journal of Molecular Structure. 2024 ; 1300 137221-1-137221-9.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2023.137221

    • Vancouver

      Cocca LHZ, Valverde JVP, Bescont J le, Breton-Patient C, Piguel S, Silva DL da, Mendonça CR, De Boni L. Photophysical properties of 3-arylthioimidazo[1,2-a]pyridine derivatives: the role of peripheral electron-donating and electron-withdrawing groups in the advance of organic materials engineering [Internet]. Journal of Molecular Structure. 2024 ; 1300 137221-1-137221-9.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2023.137221

  • Artigo de periodico

    SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: a combine experimental and DFT approach (2024)

    Arshad, Muhammad Nadeem ; khalid, Muhammad; Sheikh, Tahir Ali ; Asad, Mohammad ; Alzahrani, Khalid A; Marwani, Hadi M; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: ÓPTICA NÃO LINEAR, CLORETO, BENZENO

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    • ABNT

      ARSHAD, Muhammad Nadeem et al. SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: a combine experimental and DFT approach. Journal of Molecular Structure, v. 1314, p. 1-17 art. 138696, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.molstruc.2024.138696. Acesso em: 16 ago. 2024.

    • APA

      Arshad, M. N., khalid, M., Sheikh, T. A., Asad, M., Alzahrani, K. A., Marwani, H. M., & Braga, A. A. C. (2024). SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: a combine experimental and DFT approach. Journal of Molecular Structure, 1314, 1-17 art. 138696. doi:10.1016/j.molstruc.2024.138696

    • NLM

      Arshad MN, khalid M, Sheikh TA, Asad M, Alzahrani KA, Marwani HM, Braga AAC. SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: a combine experimental and DFT approach [Internet]. Journal of Molecular Structure. 2024 ; 1314 1-17 art. 138696.[citado 2024 ago. 16 ] Available from: https://dx.doi.org/10.1016/j.molstruc.2024.138696

    • Vancouver

      Arshad MN, khalid M, Sheikh TA, Asad M, Alzahrani KA, Marwani HM, Braga AAC. SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: a combine experimental and DFT approach [Internet]. Journal of Molecular Structure. 2024 ; 1314 1-17 art. 138696.[citado 2024 ago. 16 ] Available from: https://dx.doi.org/10.1016/j.molstruc.2024.138696

  • Artigo de periodico

    Synthesis and spectroscopic characterization of Nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies (2023)

    Ahmed, Adnan; Adeel, Muhammad; Khan, Ilham; Khalid, Muhammad ; Raouf, Abdul; Aiman, Ume; Villinger, Alexander ; Braga, Ataualpa Albert Carmo ; Assiri, Mohammed A; Imran, Muhammad

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: ESPECTROSCOPIA, DIFRAÇÃO POR RAIOS X

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    • ABNT

      AHMED, Adnan et al. Synthesis and spectroscopic characterization of Nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies. Journal of Molecular Structure, v. 1273, p. 1-12 art. 134236, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.134236. Acesso em: 16 ago. 2024.

    • APA

      Ahmed, A., Adeel, M., Khan, I., Khalid, M., Raouf, A., Aiman, U., et al. (2023). Synthesis and spectroscopic characterization of Nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies. Journal of Molecular Structure, 1273, 1-12 art. 134236. doi:10.1016/j.molstruc.2022.134236

    • NLM

      Ahmed A, Adeel M, Khan I, Khalid M, Raouf A, Aiman U, Villinger A, Braga AAC, Assiri MA, Imran M. Synthesis and spectroscopic characterization of Nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies [Internet]. Journal of Molecular Structure. 2023 ; 1273 1-12 art. 134236.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134236

    • Vancouver

      Ahmed A, Adeel M, Khan I, Khalid M, Raouf A, Aiman U, Villinger A, Braga AAC, Assiri MA, Imran M. Synthesis and spectroscopic characterization of Nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies [Internet]. Journal of Molecular Structure. 2023 ; 1273 1-12 art. 134236.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134236

  • Artigo de periodico

    Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts (2023)

    Ahmad, Shakeel; Ahmad, Matloob ; Khalid, Muhammad ; Shafiq, Muhammad; Arshad, Muhammad Nadeem ; Sultan, Sadia; Asiri, Abdullah M ; Braga, Ataualpa Albert Carmo ; Alamry, Khalid A

    Source: Journal of Molecular Structure. Unidade: IQ

    Assunto: MECÂNICA QUÂNTICA

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    • ABNT

      AHMAD, Shakeel et al. Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts. Journal of Molecular Structure, v. 1272, p. 1-11, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.134193. Acesso em: 16 ago. 2024.

    • APA

      Ahmad, S., Ahmad, M., Khalid, M., Shafiq, M., Arshad, M. N., Sultan, S., et al. (2023). Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts. Journal of Molecular Structure, 1272, 1-11. doi:10.1016/j.molstruc.2022.134193

    • NLM

      Ahmad S, Ahmad M, Khalid M, Shafiq M, Arshad MN, Sultan S, Asiri AM, Braga AAC, Alamry KA. Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-11.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134193

    • Vancouver

      Ahmad S, Ahmad M, Khalid M, Shafiq M, Arshad MN, Sultan S, Asiri AM, Braga AAC, Alamry KA. Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts [Internet]. Journal of Molecular Structure. 2023 ; 1272 1-11.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134193

  • 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

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: COMPOSTOS ORGÂNICOS, QUÍMICA QUÂNTICA

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    • ABNT

      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: 16 ago. 2024.

    • APA

      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 ago. 16 ] 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 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134208

  • Artigo de periodico

    Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights (2022)

    Haroon, Muhammad; Akhtar, Tashfeen ; Khalid, Muhammad ; Zahra, Syeda Saniya; Haq, Ihsan-ul ; Assiri, Mohammed A; Imran, Muhammad ; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: INIBIDORES DE ENZIMAS, ESPECTROSCOPIA

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    • ABNT

      HAROON, Muhammad et al. Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights. Journal of Molecular Structure, v. 1270 , p. 1-15, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.133923. Acesso em: 16 ago. 2024.

    • APA

      Haroon, M., Akhtar, T., Khalid, M., Zahra, S. S., Haq, I. -ul, Assiri, M. A., et al. (2022). Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights. Journal of Molecular Structure, 1270 , 1-15. doi:10.1016/j.molstruc.2022.133923

    • NLM

      Haroon M, Akhtar T, Khalid M, Zahra SS, Haq I-ul, Assiri MA, Imran M, Braga AAC. Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights [Internet]. Journal of Molecular Structure. 2022 ; 1270 1-15.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.133923

    • Vancouver

      Haroon M, Akhtar T, Khalid M, Zahra SS, Haq I-ul, Assiri MA, Imran M, Braga AAC. Synthesize d thiazole-base d hydrazides and their spectral characterization along with biological studies: promising quantum chemical insights [Internet]. Journal of Molecular Structure. 2022 ; 1270 1-15.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.133923

  • Artigo de periodico

    Crystal structure of BtrK, a decarboxylase involved in the (S)-4-amino-2-hydroxybutyrate (AHBA) formation during butirosin biosynthesis (2022)

    Arenas, Laura Alejandra Rivas ; Paiva, Fernanda Cristina Rodrigues de ; Rossini, Nícolas de Oliveira． ; Li, Yanyan ; Spencer, Jonathan; Leadlay, Peter ; Dias, Marcio Vinicius Bertacine

    Source: Journal of Molecular Structure. Unidade: ICB

    Subjects: MICROBIOLOGIA, ANTIBIÓTICOS, AMINOGLICOSÍDEOS, GLUTAMATOS, HIDROGÊNIO, GLICOSÍDEOS, ATIVAÇÃO ENZIMÁTICA

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      ARENAS, Laura Alejandra Rivas et al. Crystal structure of BtrK, a decarboxylase involved in the (S)-4-amino-2-hydroxybutyrate (AHBA) formation during butirosin biosynthesis. Journal of Molecular Structure, v. 1267, p. 1-10, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.133576. Acesso em: 16 ago. 2024.

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      Arenas, L. A. R., Paiva, F. C. R. de, Rossini, N. de O. ．, Li, Y., Spencer, J., Leadlay, P., & Dias, M. V. B. (2022). Crystal structure of BtrK, a decarboxylase involved in the (S)-4-amino-2-hydroxybutyrate (AHBA) formation during butirosin biosynthesis. Journal of Molecular Structure, 1267, 1-10. doi:10.1016/j.molstruc.2022.133576

    • NLM

      Arenas LAR, Paiva FCR de, Rossini N de O．, Li Y, Spencer J, Leadlay P, Dias MVB. Crystal structure of BtrK, a decarboxylase involved in the (S)-4-amino-2-hydroxybutyrate (AHBA) formation during butirosin biosynthesis [Internet]. Journal of Molecular Structure. 2022 ; 1267 1-10.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.133576

    • Vancouver

      Arenas LAR, Paiva FCR de, Rossini N de O．, Li Y, Spencer J, Leadlay P, Dias MVB. Crystal structure of BtrK, a decarboxylase involved in the (S)-4-amino-2-hydroxybutyrate (AHBA) formation during butirosin biosynthesis [Internet]. Journal of Molecular Structure. 2022 ; 1267 1-10.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.133576

  • Artigo de periodico

    Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes (2022)

    Rodrigues, Daniel Nopper Silva ; Olivato, Paulo Roberto ; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Colle, Maurizio Dal

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: ESPECTROSCOPIA, INFRAVERMELHO

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      RODRIGUES, Daniel Nopper Silva et al. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes. Journal of Molecular Structure, v. 1261, p. 1-21 art. 132895, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.132895. Acesso em: 16 ago. 2024.

    • APA

      Rodrigues, D. N. S., Olivato, P. R., Batista, P. R., Ducati, L. C., & Colle, M. D. (2022). Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes. Journal of Molecular Structure, 1261, 1-21 art. 132895. doi:10.1016/j.molstruc.2022.132895

    • NLM

      Rodrigues DNS, Olivato PR, Batista PR, Ducati LC, Colle MD. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes [Internet]. Journal of Molecular Structure. 2022 ; 1261 1-21 art. 132895.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.132895

    • Vancouver

      Rodrigues DNS, Olivato PR, Batista PR, Ducati LC, Colle MD. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes [Internet]. Journal of Molecular Structure. 2022 ; 1261 1-21 art. 132895.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.132895

  • Artigo de periodico

    Succinylated isoniazid potential prodrug: design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations (2022)

    Prieto, Diego Campos ; Araujo, Renan Vinicius de ; Lima, Sara de Souza; Assad, Felipe Zauith; Grayson, Scott M; Braga, Ataualpa Albert Carmo ; Lourenço, Felipe Rebello ; Giarolla, Jeanine

    Source: Journal of Molecular Structure. Unidades: IQ, FCF

    Subjects: TUBERCULOSE, FÁRMACOS

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    • ABNT

      PRIETO, Diego Campos et al. Succinylated isoniazid potential prodrug: design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations. Journal of Molecular Structure, v. 1254, p. 1-7 art. 132323, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.132323. Acesso em: 16 ago. 2024.

    • APA

      Prieto, D. C., Araujo, R. V. de, Lima, S. de S., Assad, F. Z., Grayson, S. M., Braga, A. A. C., et al. (2022). Succinylated isoniazid potential prodrug: design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations. Journal of Molecular Structure, 1254, 1-7 art. 132323. doi:10.1016/j.molstruc.2021.132323

    • NLM

      Prieto DC, Araujo RV de, Lima S de S, Assad FZ, Grayson SM, Braga AAC, Lourenço FR, Giarolla J. Succinylated isoniazid potential prodrug: design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations [Internet]. Journal of Molecular Structure. 2022 ; 1254 1-7 art. 132323.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.132323

    • Vancouver

      Prieto DC, Araujo RV de, Lima S de S, Assad FZ, Grayson SM, Braga AAC, Lourenço FR, Giarolla J. Succinylated isoniazid potential prodrug: design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations [Internet]. Journal of Molecular Structure. 2022 ; 1254 1-7 art. 132323.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.132323

  • Artigo de periodico

    Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network (2021)

    Khalid, Muhammad ; Ali, Akbar ; Khan, Muhammad Usman ; Tahir, Muhammad Nawaz; Ahmad, Anees ; Ashfaq, Muhammad; Hussain, Riaz; Morais, Sara Figueirêdo de Alcântara ; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidades: IQ, IQSC

    Subjects: QUÍMICA ORGÂNICA, SÍNTESE ORGÂNICA

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      KHALID, Muhammad et al. Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network. Journal of Molecular Structure, v. 1230 p. 129827, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129827. Acesso em: 16 ago. 2024.

    • APA

      Khalid, M., Ali, A., Khan, M. U., Tahir, M. N., Ahmad, A., Ashfaq, M., et al. (2021). Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network. Journal of Molecular Structure, 1230 p. 129827. doi:10.1016/j.molstruc.2020.129827

    • NLM

      Khalid M, Ali A, Khan MU, Tahir MN, Ahmad A, Ashfaq M, Hussain R, Morais SF de A, Braga AAC. Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network [Internet]. Journal of Molecular Structure. 2021 ; 1230 p. 129827[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129827

    • Vancouver

      Khalid M, Ali A, Khan MU, Tahir MN, Ahmad A, Ashfaq M, Hussain R, Morais SF de A, Braga AAC. Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network [Internet]. Journal of Molecular Structure. 2021 ; 1230 p. 129827[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129827

  • Artigo de periodico

    New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface (2021)

    Reina, Mauricio Caicedo ; Guimarães, Robson Raphael; Ortiz, Alejandro ; Araki, Koiti ; Insuasty, Braulio

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: ELÉTRONS, CORANTES, FOTOQUÍMICA

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      REINA, Mauricio Caicedo et al. New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface. Journal of Molecular Structure, v. 1251, p. 1-8, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.132072. Acesso em: 16 ago. 2024.

    • APA

      Reina, M. C., Guimarães, R. R., Ortiz, A., Araki, K., & Insuasty, B. (2021). New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface. Journal of Molecular Structure, 1251, 1-8. doi:10.1016/j.molstruc.2021.132072

    • NLM

      Reina MC, Guimarães RR, Ortiz A, Araki K, Insuasty B. New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface [Internet]. Journal of Molecular Structure. 2021 ; 1251 1-8.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.132072

    • Vancouver

      Reina MC, Guimarães RR, Ortiz A, Araki K, Insuasty B. New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface [Internet]. Journal of Molecular Structure. 2021 ; 1251 1-8.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.132072

  • Artigo de periodico

    Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes (2021)

    Mello, Lucas dos S; Cruz Júnior, José W. da; Bucalon, Daniel H.; Romera, Sandra; Santos, Mirian P. dos; Lião, luciano M; Vizotto, Luciana; Martins, Felipe T; Dockal, Edward Ralph

    Source: Journal of Molecular Structure. Unidade: IQSC

    Subjects: VANÁDIO, RAIOS X

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      MELLO, Lucas dos S et al. Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes. Journal of Molecular Structure, v. 1228, p. 129656, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129656. Acesso em: 16 ago. 2024.

    • APA

      Mello, L. dos S., Cruz Júnior, J. W. da, Bucalon, D. H., Romera, S., Santos, M. P. dos, Lião, luciano M., et al. (2021). Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes. Journal of Molecular Structure, 1228, 129656. doi:10.1016/j.molstruc.2020.129656

    • NLM

      Mello L dos S, Cruz Júnior JW da, Bucalon DH, Romera S, Santos MP dos, Lião luciano M, Vizotto L, Martins FT, Dockal ER. Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes [Internet]. Journal of Molecular Structure. 2021 ; 1228 129656.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129656

    • Vancouver

      Mello L dos S, Cruz Júnior JW da, Bucalon DH, Romera S, Santos MP dos, Lião luciano M, Vizotto L, Martins FT, Dockal ER. Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes [Internet]. Journal of Molecular Structure. 2021 ; 1228 129656.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129656

  • Artigo de periodico

    A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach (2021)

    Pasha, Anam Rubbab; Khalid, Muhammad; Shafiq, Zahid; Khan, Muhammad Usman; Naseer, Muhammad Moazzam; Tahir, Muhammad Nawaz; Hussain, Riaz; Braga, Ataualpa Albert Carmo ; Jawaria, Rifat

    Source: Journal of Molecular Structure. Unidade: IQ

    Assunto: COMPOSTOS HETEROCÍCLICOS

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      PASHA, Anam Rubbab et al. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach. Journal of Molecular Structure, v. 1230, p. 1-11 art. 129852, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129852. Acesso em: 16 ago. 2024.

    • APA

      Pasha, A. R., Khalid, M., Shafiq, Z., Khan, M. U., Naseer, M. M., Tahir, M. N., et al. (2021). A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach. Journal of Molecular Structure, 1230, 1-11 art. 129852. doi:10.1016/j.molstruc.2020.129852

    • NLM

      Pasha AR, Khalid M, Shafiq Z, Khan MU, Naseer MM, Tahir MN, Hussain R, Braga AAC, Jawaria R. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach [Internet]. Journal of Molecular Structure. 2021 ; 1230 1-11 art. 129852.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129852

    • Vancouver

      Pasha AR, Khalid M, Shafiq Z, Khan MU, Naseer MM, Tahir MN, Hussain R, Braga AAC, Jawaria R. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach [Internet]. Journal of Molecular Structure. 2021 ; 1230 1-11 art. 129852.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129852

  • Artigo de periodico

    DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline (2021)

    Almeida, Janaina do Couto ; Silva, Raphael T. C; Zanetti, Renan D; Moreira, Mariete Barbosa; Portes, Marcelo Cecconi ; Polloni, Lorena; Azevedo, Fernanda Van Petten de Vasconcelos ; Poelhsitz, Gustavo Von; Pivatto, Marcos; Netto, Adelino V. G; Ávila, Veridiana de Melo Rodrigues; Manieri, Karyn F; Pavan, Fernando Rogério ; Ferreira, Ana Maria da Costa ; Guerra, Wendell

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: DNA, MYCOBACTERIUM TUBERCULOSIS, COBRE

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      ALMEIDA, Janaina do Couto et al. DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline. Journal of Molecular Structure, v. 1235, p. 1-9 art. 130234, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.130234. Acesso em: 16 ago. 2024.

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      Almeida, J. do C., Silva, R. T. C., Zanetti, R. D., Moreira, M. B., Portes, M. C., Polloni, L., et al. (2021). DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline. Journal of Molecular Structure, 1235, 1-9 art. 130234. doi:10.1016/j.molstruc.2021.130234

    • NLM

      Almeida J do C, Silva RTC, Zanetti RD, Moreira MB, Portes MC, Polloni L, Azevedo FVP de V, Poelhsitz GV, Pivatto M, Netto AVG, Ávila V de MR, Manieri KF, Pavan FR, Ferreira AM da C, Guerra W. DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline [Internet]. Journal of Molecular Structure. 2021 ; 1235 1-9 art. 130234.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130234

    • Vancouver

      Almeida J do C, Silva RTC, Zanetti RD, Moreira MB, Portes MC, Polloni L, Azevedo FVP de V, Poelhsitz GV, Pivatto M, Netto AVG, Ávila V de MR, Manieri KF, Pavan FR, Ferreira AM da C, Guerra W. DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline [Internet]. Journal of Molecular Structure. 2021 ; 1235 1-9 art. 130234.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130234

  • Artigo de periodico

    Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks (2021)

    Chiari, Laise Pellegrini Alencar; Silva, Aldineia Pereira da; Oliveira, Aline A; Lipinski, Célio Fernando ; Honório, Káthia Maria ; Silva, Alberico Borges Ferreira da

    Source: Journal of Molecular Structure. Unidades: EACH, IQSC

    Subjects: QUALIDADE DE VIDA, NEUROLOGIA

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      CHIARI, Laise Pellegrini Alencar et al. Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks. Journal of Molecular Structure, v. 1223, p. 129156, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129156. Acesso em: 16 ago. 2024.

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      Chiari, L. P. A., Silva, A. P. da, Oliveira, A. A., Lipinski, C. F., Honório, K. M., & Silva, A. B. F. da. (2021). Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks. Journal of Molecular Structure, 1223, 129156. doi:10.1016/j.molstruc.2020.129156

    • NLM

      Chiari LPA, Silva AP da, Oliveira AA, Lipinski CF, Honório KM, Silva ABF da. Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks [Internet]. Journal of Molecular Structure. 2021 ; 1223 129156.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129156

    • Vancouver

      Chiari LPA, Silva AP da, Oliveira AA, Lipinski CF, Honório KM, Silva ABF da. Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks [Internet]. Journal of Molecular Structure. 2021 ; 1223 129156.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129156

  • Artigo de periodico

    Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface (2021)

    Faria, Sérgio H. D. M ; Teleschi, João G.

    Source: Journal of Molecular Structure. Unidade: IQSC

    Subjects: FÁRMACOS, COVID-19, MOLÉCULA

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      FARIA, Sérgio H. D. M e TELESCHI, João G. Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface. Journal of Molecular Structure, v. 1232, p. 130076 FEB, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.130076. Acesso em: 16 ago. 2024.

    • APA

      Faria, S. H. D. M., & Teleschi, J. G. (2021). Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface. Journal of Molecular Structure, 1232, 130076 FEB. doi:10.1016/j.molstruc.2021.130076

    • NLM

      Faria SHDM, Teleschi JG. Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface [Internet]. Journal of Molecular Structure. 2021 ; 1232 130076 FEB.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130076

    • Vancouver

      Faria SHDM, Teleschi JG. Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface [Internet]. Journal of Molecular Structure. 2021 ; 1232 130076 FEB.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130076

  • Artigo de periodico

    Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds (2021)

    Pastrana-Dávila, Andrea; Amaya-Flórez, Andres; Aranaga, Carlos; Ellena, Javier ; Marcías, Mario; Flórez-López, Edwin; D'Vries, Richard F.

    Source: Journal of Molecular Structure. Unidade: IFSC

    Subjects: AGENTES ANTIMICROBIANOS, TECNOLOGIA DE MICRO-ONDAS, COMPOSTOS DE COORDENAÇÃO

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      PASTRANA-DÁVILA, Andrea et al. Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds. Journal of Molecular Structure, v. 1245, p. 131109-1-131109-9 + supplementary materials, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.131109. Acesso em: 16 ago. 2024.

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      Pastrana-Dávila, A., Amaya-Flórez, A., Aranaga, C., Ellena, J., Marcías, M., Flórez-López, E., & D'Vries, R. F. (2021). Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds. Journal of Molecular Structure, 1245, 131109-1-131109-9 + supplementary materials. doi:10.1016/j.molstruc.2021.131109

    • NLM

      Pastrana-Dávila A, Amaya-Flórez A, Aranaga C, Ellena J, Marcías M, Flórez-López E, D'Vries RF. Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds [Internet]. Journal of Molecular Structure. 2021 ; 1245 131109-1-131109-9 + supplementary materials.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131109

    • Vancouver

      Pastrana-Dávila A, Amaya-Flórez A, Aranaga C, Ellena J, Marcías M, Flórez-López E, D'Vries RF. Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds [Internet]. Journal of Molecular Structure. 2021 ; 1245 131109-1-131109-9 + supplementary materials.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131109

  • Artigo de periodico

    Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran (2021)

    Valença, Jéssica; Olivato, Paulo Roberto ; Rodrigues, Daniel Nopper Silva ; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Colle, Maurizio Dal

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: ESPECTROSCOPIA INFRAVERMELHA, COMPOSTOS HETEROCÍCLICOS, SOLVENTE

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    • ABNT

      VALENÇA, Jéssica et al. Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran. Journal of Molecular Structure, v. 1225, p. 1-15 art. 129088, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129088. Acesso em: 16 ago. 2024.

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      Valença, J., Olivato, P. R., Rodrigues, D. N. S., Batista, P. R., Ducati, L. C., & Colle, M. D. (2021). Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran. Journal of Molecular Structure, 1225, 1-15 art. 129088. doi:10.1016/j.molstruc.2020.129088

    • NLM

      Valença J, Olivato PR, Rodrigues DNS, Batista PR, Ducati LC, Colle MD. Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran [Internet]. Journal of Molecular Structure. 2021 ; 1225 1-15 art. 129088.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129088

    • Vancouver

      Valença J, Olivato PR, Rodrigues DNS, Batista PR, Ducati LC, Colle MD. Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran [Internet]. Journal of Molecular Structure. 2021 ; 1225 1-15 art. 129088.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129088

  • Artigo de periodico

    Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones (2021)

    Silva, Aline Alves da; Maia, Pedro Ivo da Silva; Lopes, Carla Duque; Albuquerque, Sérgio de ; Valle, Marcelo Siqueira

    Source: Journal of Molecular Structure. Unidade: FCFRP

    Subjects: DOENÇA DE CHAGAS, TRYPANOSOMA CRUZI, SÍNTESE QUÍMICA, CITOTOXINAS

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      SILVA, Aline Alves da et al. Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones. Journal of Molecular Structure, v. 1232, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.130014. Acesso em: 16 ago. 2024.

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      Silva, A. A. da, Maia, P. I. da S., Lopes, C. D., Albuquerque, S. de, & Valle, M. S. (2021). Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones. Journal of Molecular Structure, 1232. doi:10.1016/j.molstruc.2021.130014

    • NLM

      Silva AA da, Maia PI da S, Lopes CD, Albuquerque S de, Valle MS. Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones [Internet]. Journal of Molecular Structure. 2021 ; 1232[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130014

    • Vancouver

      Silva AA da, Maia PI da S, Lopes CD, Albuquerque S de, Valle MS. Synthesis, characterization and antichagasic evaluation of thiosemicarbazones prepared from chalcones and dibenzalacetones [Internet]. Journal of Molecular Structure. 2021 ; 1232[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130014

  • Artigo de periodico

    Synthesis and X-ray crystal structures of polyfunctionalized 4 H -chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium (2021)

    Zanin, Lucas Lima; Jimenez, David Esteban Quintero; Jesus, Matheus Pereira de ; Diniz, Luan Farinelli ; Ellena, Javier ; Porto, Andre Luiz Meleiro

    Source: Journal of Molecular Structure. Unidades: IFSC, IQSC

    Subjects: CRISTALOGRAFIA, DIFRAÇÃO POR RAIOS X, ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)

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      ZANIN, Lucas Lima et al. Synthesis and X-ray crystal structures of polyfunctionalized 4 H -chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium. Journal of Molecular Structure, v. 1223, n. Ja 2021, p. 129226-1-129226-10, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129226. Acesso em: 16 ago. 2024.

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      Zanin, L. L., Jimenez, D. E. Q., Jesus, M. P. de, Diniz, L. F., Ellena, J., & Porto, A. L. M. (2021). Synthesis and X-ray crystal structures of polyfunctionalized 4 H -chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium. Journal of Molecular Structure, 1223( Ja 2021), 129226-1-129226-10. doi:10.1016/j.molstruc.2020.129226

    • NLM

      Zanin LL, Jimenez DEQ, Jesus MP de, Diniz LF, Ellena J, Porto ALM. Synthesis and X-ray crystal structures of polyfunctionalized 4 H -chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium [Internet]. Journal of Molecular Structure. 2021 ; 1223( Ja 2021): 129226-1-129226-10.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129226

    • Vancouver

      Zanin LL, Jimenez DEQ, Jesus MP de, Diniz LF, Ellena J, Porto ALM. Synthesis and X-ray crystal structures of polyfunctionalized 4 H -chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium [Internet]. Journal of Molecular Structure. 2021 ; 1223( Ja 2021): 129226-1-129226-10.[citado 2024 ago. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129226

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