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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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    • ABNT

      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 jun. 2025.

    • 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 2025 jun. 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 2025 jun. 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 jun. 2025.

    • 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 2025 jun. 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 2025 jun. 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 jun. 2025.

    • 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 2025 jun. 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 2025 jun. 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 jun. 2025.

    • 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 2025 jun. 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 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.134193

  • 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 jun. 2025.

    • 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 2025 jun. 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 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2022.133923

  • Artigo de periodico

    A preliminary assessment of pregabalin lactam mutagenicity and remarks on “An investigation of pregabalin lactamization process and effect of various pH on reaction: a computational insight” (2021)

    Santos, Carlos E. Matos dos; Paiva, Fernanda Cristina Rodrigues de; Dorta, Daniel Junqueira ; Oliveira, Danielle Palma de

    Source: Journal of Molecular Structure. Unidades: FFCLRP, FCFRP

    Subjects: ANTICONVULSIVANTES, MUTAGÊNESE, VISÃO COMPUTACIONAL, TOXICOLOGIA CLÍNICA

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    • ABNT

      SANTOS, Carlos E. Matos dos et al. A preliminary assessment of pregabalin lactam mutagenicity and remarks on “An investigation of pregabalin lactamization process and effect of various pH on reaction: a computational insight”. Journal of Molecular Structure, v. 1246, p. 1-5, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.131095. Acesso em: 16 jun. 2025.

    • APA

      Santos, C. E. M. dos, Paiva, F. C. R. de, Dorta, D. J., & Oliveira, D. P. de. (2021). A preliminary assessment of pregabalin lactam mutagenicity and remarks on “An investigation of pregabalin lactamization process and effect of various pH on reaction: a computational insight”. Journal of Molecular Structure, 1246, 1-5. doi:10.1016/j.molstruc.2021.131095

    • NLM

      Santos CEM dos, Paiva FCR de, Dorta DJ, Oliveira DP de. A preliminary assessment of pregabalin lactam mutagenicity and remarks on “An investigation of pregabalin lactamization process and effect of various pH on reaction: a computational insight” [Internet]. Journal of Molecular Structure. 2021 ; 1246 1-5.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131095

    • Vancouver

      Santos CEM dos, Paiva FCR de, Dorta DJ, Oliveira DP de. A preliminary assessment of pregabalin lactam mutagenicity and remarks on “An investigation of pregabalin lactamization process and effect of various pH on reaction: a computational insight” [Internet]. Journal of Molecular Structure. 2021 ; 1246 1-5.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131095

  • 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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    • ABNT

      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 jun. 2025.

    • 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 2025 jun. 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 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129827

  • 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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    • ABNT

      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 jun. 2025.

    • 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 2025 jun. 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 2025 jun. 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 jun. 2025.

    • 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 2025 jun. 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 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129852

  • 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 jun. 2025.

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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 2025 jun. 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 2025 jun. 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 jun. 2025.

    • 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 2025 jun. 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 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2021.130076

  • 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 jun. 2025.

    • APA

      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 2025 jun. 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 2025 jun. 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 jun. 2025.

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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 2025 jun. 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 2025 jun. 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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    • ABNT

      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 jun. 2025.

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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 2025 jun. 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 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129226

  • Artigo de periodico

    Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies (2020)

    Asad, Mohammad; Arshad, Muhammad Nadeem; Khan, Salman A; Oves, Mohammad; Khalid, Muhammad; Asiri, Abdullah M; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: CALCOGÊNIOS, COMPOSTOS HETEROCÍCLICOS

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      ASAD, Mohammad et al. Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies. Journal of Molecular Structure, v. 1201, p. 1-14 art. 127186, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2019.127186. Acesso em: 16 jun. 2025.

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      Asad, M., Arshad, M. N., Khan, S. A., Oves, M., Khalid, M., Asiri, A. M., & Braga, A. A. C. (2020). Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies. Journal of Molecular Structure, 1201, 1-14 art. 127186. doi:10.1016/j.molstruc.2019.127186

    • NLM

      Asad M, Arshad MN, Khan SA, Oves M, Khalid M, Asiri AM, Braga AAC. Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies [Internet]. Journal of Molecular Structure. 2020 ; 1201 1-14 art. 127186.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2019.127186

    • Vancouver

      Asad M, Arshad MN, Khan SA, Oves M, Khalid M, Asiri AM, Braga AAC. Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies [Internet]. Journal of Molecular Structure. 2020 ; 1201 1-14 art. 127186.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2019.127186

  • Artigo de periodico

    Molecular structure of 1,4-bis(substituted-carbonyl)benzene: a combined experimental and theoretical approach (2020)

    Khan, Ezzat ; Khalid, Muhammad ; Gul, Zarif; Shahzad, Adnan; Tahir, Muhammad Nawaz; Asif, Hafiz Muhammad; Asim, Sumreen; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: DIFRAÇÃO POR RAIOS X, BENZENO, QUÍMICA DE COORDENAÇÃO

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    • ABNT

      KHAN, Ezzat et al. Molecular structure of 1,4-bis(substituted-carbonyl)benzene: a combined experimental and theoretical approach. Journal of Molecular Structure, v. 1205, p. 1-14 art. 127633, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2019.127633. Acesso em: 16 jun. 2025.

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      Khan, E., Khalid, M., Gul, Z., Shahzad, A., Tahir, M. N., Asif, H. M., et al. (2020). Molecular structure of 1,4-bis(substituted-carbonyl)benzene: a combined experimental and theoretical approach. Journal of Molecular Structure, 1205, 1-14 art. 127633. doi:10.1016/j.molstruc.2019.127633

    • NLM

      Khan E, Khalid M, Gul Z, Shahzad A, Tahir MN, Asif HM, Asim S, Braga AAC. Molecular structure of 1,4-bis(substituted-carbonyl)benzene: a combined experimental and theoretical approach [Internet]. Journal of Molecular Structure. 2020 ; 1205 1-14 art. 127633.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2019.127633

    • Vancouver

      Khan E, Khalid M, Gul Z, Shahzad A, Tahir MN, Asif HM, Asim S, Braga AAC. Molecular structure of 1,4-bis(substituted-carbonyl)benzene: a combined experimental and theoretical approach [Internet]. Journal of Molecular Structure. 2020 ; 1205 1-14 art. 127633.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2019.127633

  • Artigo de periodico

    A new piperazine: spectroscopic and theoretical conformational studies (2020)

    Bueno, Marco A; Moura, Rebeca Garcia ; Franco, Maurício Portiolli ; Braga, Ataualpa Albert Carmo ; Di Vitta, Cláudio ; Marzorati, Liliana

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: ESPECTROSCOPIA, REAGENTES

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      BUENO, Marco A et al. A new piperazine: spectroscopic and theoretical conformational studies. Journal of Molecular Structure, v. 1203, n. 5, p. 1-5 art. 127420, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2019.127420. Acesso em: 16 jun. 2025.

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      Bueno, M. A., Moura, R. G., Franco, M. P., Braga, A. A. C., Di Vitta, C., & Marzorati, L. (2020). A new piperazine: spectroscopic and theoretical conformational studies. Journal of Molecular Structure, 1203( 5), 1-5 art. 127420. doi:10.1016/j.molstruc.2019.127420

    • NLM

      Bueno MA, Moura RG, Franco MP, Braga AAC, Di Vitta C, Marzorati L. A new piperazine: spectroscopic and theoretical conformational studies [Internet]. Journal of Molecular Structure. 2020 ; 1203( 5): 1-5 art. 127420.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2019.127420

    • Vancouver

      Bueno MA, Moura RG, Franco MP, Braga AAC, Di Vitta C, Marzorati L. A new piperazine: spectroscopic and theoretical conformational studies [Internet]. Journal of Molecular Structure. 2020 ; 1203( 5): 1-5 art. 127420.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2019.127420

  • Artigo de periodico

    Benzenesulfonyl incorporated chalcones: synthesis, structural and optical properties (2020)

    Custodio, Jean M. F.; Gotardo, Fernando; Vaz, Wesley F.; D'Oliveira, Giulio D. C.; Almeida, Leonardo Rodrigues de; Fonseca, Ruben Dario; Cocca, Leandro Henrique Zucolotto; Perez, Caridad Noda; Oliver, Allen G.; De Boni, Leonardo ; Napolitano, Hamilton B.

    Source: Journal of Molecular Structure. Unidade: IFSC

    Subjects: CRISTALOGRAFIA, ÓPTICA

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      CUSTODIO, Jean M. F. et al. Benzenesulfonyl incorporated chalcones: synthesis, structural and optical properties. Journal of Molecular Structure, v. 1208, p. 127845-1-127845-11, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.127845. Acesso em: 16 jun. 2025.

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      Custodio, J. M. F., Gotardo, F., Vaz, W. F., D'Oliveira, G. D. C., Almeida, L. R. de, Fonseca, R. D., et al. (2020). Benzenesulfonyl incorporated chalcones: synthesis, structural and optical properties. Journal of Molecular Structure, 1208, 127845-1-127845-11. doi:10.1016/j.molstruc.2020.127845

    • NLM

      Custodio JMF, Gotardo F, Vaz WF, D'Oliveira GDC, Almeida LR de, Fonseca RD, Cocca LHZ, Perez CN, Oliver AG, De Boni L, Napolitano HB. Benzenesulfonyl incorporated chalcones: synthesis, structural and optical properties [Internet]. Journal of Molecular Structure. 2020 ; 1208 127845-1-127845-11.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.127845

    • Vancouver

      Custodio JMF, Gotardo F, Vaz WF, D'Oliveira GDC, Almeida LR de, Fonseca RD, Cocca LHZ, Perez CN, Oliver AG, De Boni L, Napolitano HB. Benzenesulfonyl incorporated chalcones: synthesis, structural and optical properties [Internet]. Journal of Molecular Structure. 2020 ; 1208 127845-1-127845-11.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.127845

  • Artigo de periodico

    New allyldithiocarbimate salts: synthesis, structure and antifungal activity (2020)

    Albuini-Oliveira, Nathália M.; Rubinger, Mayura M. M.; Guilardi, Silvana; Souza, Rafael A. C.; Ellena, Javier ; Alvarez, Natalia; Tavares, Eder C.; Zacchi, Carlos H. C.; Vidigal, Antonio E. C.; Lima, Marcelo S.; Zambolim, Laercio

    Source: Journal of Molecular Structure. Unidade: IFSC

    Subjects: CRISTALOGRAFIA, PLANEJAMENTO DE FÁRMACOS, ANTIFÚNGICOS

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      ALBUINI-OLIVEIRA, Nathália M. et al. New allyldithiocarbimate salts: synthesis, structure and antifungal activity. Journal of Molecular Structure, v. 1214, p. 128149-1-128149-16, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.128149. Acesso em: 16 jun. 2025.

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      Albuini-Oliveira, N. M., Rubinger, M. M. M., Guilardi, S., Souza, R. A. C., Ellena, J., Alvarez, N., et al. (2020). New allyldithiocarbimate salts: synthesis, structure and antifungal activity. Journal of Molecular Structure, 1214, 128149-1-128149-16. doi:10.1016/j.molstruc.2020.128149

    • NLM

      Albuini-Oliveira NM, Rubinger MMM, Guilardi S, Souza RAC, Ellena J, Alvarez N, Tavares EC, Zacchi CHC, Vidigal AEC, Lima MS, Zambolim L. New allyldithiocarbimate salts: synthesis, structure and antifungal activity [Internet]. Journal of Molecular Structure. 2020 ; 1214 128149-1-128149-16.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.128149

    • Vancouver

      Albuini-Oliveira NM, Rubinger MMM, Guilardi S, Souza RAC, Ellena J, Alvarez N, Tavares EC, Zacchi CHC, Vidigal AEC, Lima MS, Zambolim L. New allyldithiocarbimate salts: synthesis, structure and antifungal activity [Internet]. Journal of Molecular Structure. 2020 ; 1214 128149-1-128149-16.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.128149

  • Artigo de periodico

    O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation (2020)

    Khalid, Muhammad ; Ali, Akbar; Haq, Sadia; Tahir, Muhammad Nawaz; Iqbal, Javed; Braga, Ataualpa Albert Carmo ; Ashfaq, Muhammad; Akhtar, Samee Ul Hassan

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: DIFRAÇÃO POR RAIOS X, ANÁLISE DE FOURIER

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      KHALID, Muhammad et al. O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation. Journal of Molecular Structure, v. 1224, p. 1-11 art. 129308, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.129308. Acesso em: 16 jun. 2025.

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      Khalid, M., Ali, A., Haq, S., Tahir, M. N., Iqbal, J., Braga, A. A. C., et al. (2020). O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation. Journal of Molecular Structure, 1224, 1-11 art. 129308. doi:10.1016/j.molstruc.2020.129308

    • NLM

      Khalid M, Ali A, Haq S, Tahir MN, Iqbal J, Braga AAC, Ashfaq M, Akhtar SUH. O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation [Internet]. Journal of Molecular Structure. 2020 ; 1224 1-11 art. 129308.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129308

    • Vancouver

      Khalid M, Ali A, Haq S, Tahir MN, Iqbal J, Braga AAC, Ashfaq M, Akhtar SUH. O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation [Internet]. Journal of Molecular Structure. 2020 ; 1224 1-11 art. 129308.[citado 2025 jun. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.129308

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