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  • Artigo de periodico

    Does correlated orbital theory improve PBE-like functionals? (2026)

    Mendes, Rodrigo Araujo ; Windom, Zachary W. ; Haiduke, Roberto Luiz Andrade ; Bartlett, Rodney J

    Source: The Journal of Chemical Physics. Unidade: IQSC

    Subjects: QUÍMICA TEÓRICA, ORBITAL MOLECULAR

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    • ABNT

      MENDES, Rodrigo Araujo et al. Does correlated orbital theory improve PBE-like functionals?. The Journal of Chemical Physics, v. 164, p. art. 054113 ( 1-14), 2026Tradução . . Disponível em: https://doi.org/10.1063/5.0298139. Acesso em: 19 abr. 2026.

    • APA

      Mendes, R. A., Windom, Z. W., Haiduke, R. L. A., & Bartlett, R. J. (2026). Does correlated orbital theory improve PBE-like functionals? The Journal of Chemical Physics, 164, art. 054113 ( 1-14). doi:10.1063/5.0298139

    • NLM

      Mendes RA, Windom ZW, Haiduke RLA, Bartlett RJ. Does correlated orbital theory improve PBE-like functionals? [Internet]. The Journal of Chemical Physics. 2026 ; 164 art. 054113 ( 1-14).[citado 2026 abr. 19 ] Available from: https://doi.org/10.1063/5.0298139

    • Vancouver

      Mendes RA, Windom ZW, Haiduke RLA, Bartlett RJ. Does correlated orbital theory improve PBE-like functionals? [Internet]. The Journal of Chemical Physics. 2026 ; 164 art. 054113 ( 1-14).[citado 2026 abr. 19 ] Available from: https://doi.org/10.1063/5.0298139

  • Dissertação (Mestrado)

    Concepções de ligação química e os orbitais moleculares de R. S. Mulliken (2025)

    Araujo, Vinicius Toscano ; Pessoa Junior, Osvaldo Frota

    Unidade: FFLCH

    Subjects: ORBITAL MOLECULAR, LIGAÇÕES QUÍMICAS, MEREOLOGIA

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    • ABNT

      ARAUJO, Vinicius Toscano e PESSOA JUNIOR, Osvaldo Frota. Concepções de ligação química e os orbitais moleculares de R. S. Mulliken. 2025. Dissertação (Mestrado) – Universidade de São Paulo, São Paulo, 2025. Disponível em: https://teses.usp.br/teses/disponiveis/8/8133/tde-21052025-174649/. Acesso em: 19 abr. 2026.

    • APA

      Araujo, V. T., & Pessoa Junior, O. F. (2025). Concepções de ligação química e os orbitais moleculares de R. S. Mulliken (Dissertação (Mestrado). Universidade de São Paulo, São Paulo. Recuperado de https://teses.usp.br/teses/disponiveis/8/8133/tde-21052025-174649/

    • NLM

      Araujo VT, Pessoa Junior OF. Concepções de ligação química e os orbitais moleculares de R. S. Mulliken [Internet]. 2025 ;[citado 2026 abr. 19 ] Available from: https://teses.usp.br/teses/disponiveis/8/8133/tde-21052025-174649/

    • Vancouver

      Araujo VT, Pessoa Junior OF. Concepções de ligação química e os orbitais moleculares de R. S. Mulliken [Internet]. 2025 ;[citado 2026 abr. 19 ] Available from: https://teses.usp.br/teses/disponiveis/8/8133/tde-21052025-174649/

  • Artigo de periodico

    Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations (2025)

    Khalid, Muhammad; Tayyab, Fatima; Adeel, Muhammad; Tahir, Nayab; Braga, Ataualpa Albert Carmo ; Alrashidi, Khalid Abdullah

    Source: scientific reports. Unidade: IQ

    Subjects: ENGENHARIA, FULERENO, COMPOSTOS ORGÂNICOS, ORBITAL MOLECULAR

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    • ABNT

      KHALID, Muhammad et al. Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations. scientific reports, v. 15, p. 1-18 art. 14792, 2025Tradução . . Disponível em: https://dx.doi.org/10.1038/s41598-025-99585-6. Acesso em: 19 abr. 2026.

    • APA

      Khalid, M., Tayyab, F., Adeel, M., Tahir, N., Braga, A. A. C., & Alrashidi, K. A. (2025). Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations. scientific reports, 15, 1-18 art. 14792. doi:10.1038/s41598-025-99585-6

    • NLM

      Khalid M, Tayyab F, Adeel M, Tahir N, Braga AAC, Alrashidi KA. Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations [Internet]. scientific reports. 2025 ; 15 1-18 art. 14792.[citado 2026 abr. 19 ] Available from: https://dx.doi.org/10.1038/s41598-025-99585-6

    • Vancouver

      Khalid M, Tayyab F, Adeel M, Tahir N, Braga AAC, Alrashidi KA. Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations [Internet]. scientific reports. 2025 ; 15 1-18 art. 14792.[citado 2026 abr. 19 ] Available from: https://dx.doi.org/10.1038/s41598-025-99585-6

  • Dissertação (Mestrado)

    Análise do efeito trans através da ligação metal-metal por dinâmica molecular ab initio e orbitais moleculares localizados naturais (2025)

    Oliveira, Pedro Paulo Rezende ; Ducati, Lucas Colucci (Orientador)

    Unidade: IQ

    Subjects: SIMULAÇÃO, ORBITAL MOLECULAR, RESSONÂNCIA MAGNÉTICA NUCLEAR, SIMULAÇÃO DE SISTEMAS

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    • ABNT

      OLIVEIRA, Pedro Paulo Rezende. Análise do efeito trans através da ligação metal-metal por dinâmica molecular ab initio e orbitais moleculares localizados naturais. 2025. Dissertação (Mestrado) – Universidade de São Paulo, São Paulo, 2025. Disponível em: https://www.teses.usp.br/teses/disponiveis/46/46136/tde-04032026-181521/. Acesso em: 19 abr. 2026.

    • APA

      Oliveira, P. P. R. (2025). Análise do efeito trans através da ligação metal-metal por dinâmica molecular ab initio e orbitais moleculares localizados naturais (Dissertação (Mestrado). Universidade de São Paulo, São Paulo. Recuperado de https://www.teses.usp.br/teses/disponiveis/46/46136/tde-04032026-181521/

    • NLM

      Oliveira PPR. Análise do efeito trans através da ligação metal-metal por dinâmica molecular ab initio e orbitais moleculares localizados naturais [Internet]. 2025 ;[citado 2026 abr. 19 ] Available from: https://www.teses.usp.br/teses/disponiveis/46/46136/tde-04032026-181521/

    • Vancouver

      Oliveira PPR. Análise do efeito trans através da ligação metal-metal por dinâmica molecular ab initio e orbitais moleculares localizados naturais [Internet]. 2025 ;[citado 2026 abr. 19 ] Available from: https://www.teses.usp.br/teses/disponiveis/46/46136/tde-04032026-181521/

  • Trabalho de evento-resumo

    Vanadium substituted lindqvist polyoxometalates: Theoretical study of structures and electronic spectra (2025)

    Bartaquim, Eduardo O ; Haiduke, Roberto Luiz Andrade

    Source: Anais. Conference titles: Simpósio Brasileiro de Química Teórica - SBQT. Unidade: IQSC

    Subjects: QUÍMICA QUÂNTICA, ESPECTROS, ORBITAL MOLECULAR

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    • ABNT

      BARTAQUIM, Eduardo O e HAIDUKE, Roberto Luiz Andrade. Vanadium substituted lindqvist polyoxometalates: Theoretical study of structures and electronic spectra. 2025, Anais.. Bento Gonçalves: Instituto de Química de São Carlos, Universidade de São Paulo, 2025. Disponível em: /www.sbqt.net.br/pagina/801/anaisdoevento/. Acesso em: 19 abr. 2026.

    • APA

      Bartaquim, E. O., & Haiduke, R. L. A. (2025). Vanadium substituted lindqvist polyoxometalates: Theoretical study of structures and electronic spectra. In Anais. Bento Gonçalves: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de /www.sbqt.net.br/pagina/801/anaisdoevento/

    • NLM

      Bartaquim EO, Haiduke RLA. Vanadium substituted lindqvist polyoxometalates: Theoretical study of structures and electronic spectra [Internet]. Anais. 2025 ;[citado 2026 abr. 19 ] Available from: /www.sbqt.net.br/pagina/801/anaisdoevento/

    • Vancouver

      Bartaquim EO, Haiduke RLA. Vanadium substituted lindqvist polyoxometalates: Theoretical study of structures and electronic spectra [Internet]. Anais. 2025 ;[citado 2026 abr. 19 ] Available from: /www.sbqt.net.br/pagina/801/anaisdoevento/

  • Artigo de periodico

    Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study (2024)

    Khalid, Muhammad ; Fatima, Noor; Arshad, Muhammad; Adeel, Muhammad; Braga, Ataualpa Albert Carmo ; Ahamad, Tansir

    Source: RSC Advances. Unidade: IQ

    Subjects: CÉLULAS SOLARES, ORBITAL MOLECULAR

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    • ABNT

      KHALID, Muhammad et al. Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study. RSC Advances, v. 14, p. 20441–20453, 2024Tradução . . Disponível em: https://dx.doi.org/10.1039/d4ra03170a. Acesso em: 19 abr. 2026.

    • APA

      Khalid, M., Fatima, N., Arshad, M., Adeel, M., Braga, A. A. C., & Ahamad, T. (2024). Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study. RSC Advances, 14, 20441–20453. doi:10.1039/d4ra03170a

    • NLM

      Khalid M, Fatima N, Arshad M, Adeel M, Braga AAC, Ahamad T. Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study [Internet]. RSC Advances. 2024 ; 14 20441–20453.[citado 2026 abr. 19 ] Available from: https://dx.doi.org/10.1039/d4ra03170a

    • Vancouver

      Khalid M, Fatima N, Arshad M, Adeel M, Braga AAC, Ahamad T. Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study [Internet]. RSC Advances. 2024 ; 14 20441–20453.[citado 2026 abr. 19 ] Available from: https://dx.doi.org/10.1039/d4ra03170a

  • Artigo de periodico

    Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach (2024)

    Khalid, Muhammad ; Jamal, Sadia; Braga, Ataualpa Albert Carmo ; Haroon, Muhammad ; Alotaibi, Rajeh; Chen, Ke

    Source: Journal of Saudi Chemical Society. Unidade: IQ

    Subjects: ORBITAL MOLECULAR, CONVERSÃO DE ENERGIA ELÉTRICA, CÉLULAS SOLARES

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    • ABNT

      KHALID, Muhammad et al. Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach. Journal of Saudi Chemical Society, v. 28, p. 1-14 art. 101903, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.jscs.2024.101903. Acesso em: 19 abr. 2026.

    • APA

      Khalid, M., Jamal, S., Braga, A. A. C., Haroon, M., Alotaibi, R., & Chen, K. (2024). Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach. Journal of Saudi Chemical Society, 28, 1-14 art. 101903. doi:10.1016/j.jscs.2024.101903

    • NLM

      Khalid M, Jamal S, Braga AAC, Haroon M, Alotaibi R, Chen K. Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach [Internet]. Journal of Saudi Chemical Society. 2024 ; 28 1-14 art. 101903.[citado 2026 abr. 19 ] Available from: https://dx.doi.org/10.1016/j.jscs.2024.101903

    • Vancouver

      Khalid M, Jamal S, Braga AAC, Haroon M, Alotaibi R, Chen K. Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach [Internet]. Journal of Saudi Chemical Society. 2024 ; 28 1-14 art. 101903.[citado 2026 abr. 19 ] Available from: https://dx.doi.org/10.1016/j.jscs.2024.101903

  • Artigo de periodico

    Designing Strategies towards non-fullerene DTCR1 based compounds for the exploration of Non-linear optical behavior (2023)

    khalid, Muhammad; Saeed, Zubaria; Shafiq, Iqra ; Asghar, Muhammad Adnan ; Braga, Ataualpa Albert Carmo ; Alshehri, Saad M; Akram, Muhammad Safwan ; Ojha, Suvash Chandra

    Source: Journal of Saudi Chemical Society. Unidade: IQ

    Subjects: ORBITAL MOLECULAR, FULERENO

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    • ABNT

      KHALID, Muhammad et al. Designing Strategies towards non-fullerene DTCR1 based compounds for the exploration of Non-linear optical behavior. Journal of Saudi Chemical Society, v. 27, n. 4, p. 1-16 art. 101683, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.jscs.2023.101683. Acesso em: 19 abr. 2026.

    • APA

      khalid, M., Saeed, Z., Shafiq, I., Asghar, M. A., Braga, A. A. C., Alshehri, S. M., et al. (2023). Designing Strategies towards non-fullerene DTCR1 based compounds for the exploration of Non-linear optical behavior. Journal of Saudi Chemical Society, 27( 4), 1-16 art. 101683. doi:10.1016/j.jscs.2023.101683

    • NLM

      khalid M, Saeed Z, Shafiq I, Asghar MA, Braga AAC, Alshehri SM, Akram MS, Ojha SC. Designing Strategies towards non-fullerene DTCR1 based compounds for the exploration of Non-linear optical behavior [Internet]. Journal of Saudi Chemical Society. 2023 ; 27( 4): 1-16 art. 101683.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1016/j.jscs.2023.101683

    • Vancouver

      khalid M, Saeed Z, Shafiq I, Asghar MA, Braga AAC, Alshehri SM, Akram MS, Ojha SC. Designing Strategies towards non-fullerene DTCR1 based compounds for the exploration of Non-linear optical behavior [Internet]. Journal of Saudi Chemical Society. 2023 ; 27( 4): 1-16 art. 101683.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1016/j.jscs.2023.101683

  • Artigo de periodico

    Effect of rim-off deep lateral orbital decompression on interpalpebral fissure shape (2023)

    Equitério, Bruna Sâmara Nogueira ; Garcia, Denny Marcos ; Galindo-Ferreiro, Alicia; Marqués-Fernández, Victoria; Sales-Sanz, Marco; Cruz, Antônio Augusto Velasco

    Source: Ophthalmic Plastic & Reconstructive Surgery. Unidade: FMRP

    Subjects: PÁLPEBRAS, OFTALMOPATIAS, ORBITAL MOLECULAR

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    • ABNT

      EQUITÉRIO, Bruna Sâmara Nogueira et al. Effect of rim-off deep lateral orbital decompression on interpalpebral fissure shape. Ophthalmic Plastic & Reconstructive Surgery, v. 39, n. 2, p. 170-173, 2023Tradução . . Disponível em: https://doi.org/10.1097/IOP.0000000000002273. Acesso em: 19 abr. 2026.

    • APA

      Equitério, B. S. N., Garcia, D. M., Galindo-Ferreiro, A., Marqués-Fernández, V., Sales-Sanz, M., & Cruz, A. A. V. (2023). Effect of rim-off deep lateral orbital decompression on interpalpebral fissure shape. Ophthalmic Plastic & Reconstructive Surgery, 39( 2), 170-173. doi:10.1097/IOP.0000000000002273

    • NLM

      Equitério BSN, Garcia DM, Galindo-Ferreiro A, Marqués-Fernández V, Sales-Sanz M, Cruz AAV. Effect of rim-off deep lateral orbital decompression on interpalpebral fissure shape [Internet]. Ophthalmic Plastic & Reconstructive Surgery. 2023 ; 39( 2): 170-173.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1097/IOP.0000000000002273

    • Vancouver

      Equitério BSN, Garcia DM, Galindo-Ferreiro A, Marqués-Fernández V, Sales-Sanz M, Cruz AAV. Effect of rim-off deep lateral orbital decompression on interpalpebral fissure shape [Internet]. Ophthalmic Plastic & Reconstructive Surgery. 2023 ; 39( 2): 170-173.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1097/IOP.0000000000002273

  • Artigo de periodico

    Accelerating computations of organometallic reaction energies through hybrid basis sets (2023)

    Alves, Júlia M. A.; Domingos, Ivanna Gisele Rosenda ; Oliveira, Marcelo T. de

    Source: Inorganic Chemistry Frontiers. Unidades: IQ, IQSC

    Subjects: ORBITAL MOLECULAR, QUÍMICA TEÓRICA

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    • ABNT

      ALVES, Júlia M. A. e DOMINGOS, Ivanna Gisele Rosenda e OLIVEIRA, Marcelo T. de. Accelerating computations of organometallic reaction energies through hybrid basis sets. Inorganic Chemistry Frontiers, v. 10, p. 2262–2267, 2023Tradução . . Disponível em: https://doi.org/10.1039/d3qi00136a. Acesso em: 19 abr. 2026.

    • APA

      Alves, J. M. A., Domingos, I. G. R., & Oliveira, M. T. de. (2023). Accelerating computations of organometallic reaction energies through hybrid basis sets. Inorganic Chemistry Frontiers, 10, 2262–2267. doi:10.1039/d3qi00136a

    • NLM

      Alves JMA, Domingos IGR, Oliveira MT de. Accelerating computations of organometallic reaction energies through hybrid basis sets [Internet]. Inorganic Chemistry Frontiers. 2023 ;10 2262–2267.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1039/d3qi00136a

    • Vancouver

      Alves JMA, Domingos IGR, Oliveira MT de. Accelerating computations of organometallic reaction energies through hybrid basis sets [Internet]. Inorganic Chemistry Frontiers. 2023 ;10 2262–2267.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1039/d3qi00136a

  • Artigo de periodico

    Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 (2021)

    Pelegrini, Marina; Galembeck, Sérgio Emanuel

    Source: Journal of Molecular Modeling. Unidade: FFCLRP

    Subjects: MONÓXIDO DE CARBONO, LIGANTES, QUÍMICA QUÂNTICA, ORBITAL MOLECULAR

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      PELEGRINI, Marina e GALEMBECK, Sérgio Emanuel. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3. Journal of Molecular Modeling, v. 27, n. 5, 2021Tradução . . Disponível em: https://doi.org/10.1007/s00894-021-04744-x. Acesso em: 19 abr. 2026.

    • APA

      Pelegrini, M., & Galembeck, S. E. (2021). Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3. Journal of Molecular Modeling, 27( 5). doi:10.1007/s00894-021-04744-x

    • NLM

      Pelegrini M, Galembeck SE. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 [Internet]. Journal of Molecular Modeling. 2021 ; 27( 5):[citado 2026 abr. 19 ] Available from: https://doi.org/10.1007/s00894-021-04744-x

    • Vancouver

      Pelegrini M, Galembeck SE. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 [Internet]. Journal of Molecular Modeling. 2021 ; 27( 5):[citado 2026 abr. 19 ] Available from: https://doi.org/10.1007/s00894-021-04744-x

  • Artigo de periodico

    Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: a DFT refine experimental study (2019)

    Jawaria, Rifat; Hussain, Mazhar; Khalid, Muhammad; Khan, Muhammad Usman; Tahir, Muhammad Nawaz; Naseer, Muhammad Moazzam; Braga, Ataualpa Albert Carmo ; Shafiq, Zahid

    Source: Inorganica Chimica Acta. Unidade: IQ

    Subjects: ORBITAL MOLECULAR, ESPECTROSCOPIA

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      JAWARIA, Rifat et al. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: a DFT refine experimental study. Inorganica Chimica Acta, v. 486, p. 162-171, 2019Tradução . . Disponível em: https://doi.org/10.1016/j.ica.2018.10.035. Acesso em: 19 abr. 2026.

    • APA

      Jawaria, R., Hussain, M., Khalid, M., Khan, M. U., Tahir, M. N., Naseer, M. M., et al. (2019). Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: a DFT refine experimental study. Inorganica Chimica Acta, 486, 162-171. doi:10.1016/j.ica.2018.10.035

    • NLM

      Jawaria R, Hussain M, Khalid M, Khan MU, Tahir MN, Naseer MM, Braga AAC, Shafiq Z. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: a DFT refine experimental study [Internet]. Inorganica Chimica Acta. 2019 ; 486 162-171.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1016/j.ica.2018.10.035

    • Vancouver

      Jawaria R, Hussain M, Khalid M, Khan MU, Tahir MN, Naseer MM, Braga AAC, Shafiq Z. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: a DFT refine experimental study [Internet]. Inorganica Chimica Acta. 2019 ; 486 162-171.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1016/j.ica.2018.10.035

  • Artigo de periodico

    An explanation about the use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: a theoretical-experimental study (2019)

    Takahashi, Viviani Nardini ; Palaretti, Vinicius; Dias, Luis Gustavo ; Silva, Gil Valdo José da

    Source: Molecules. Unidade: FFCLRP

    Subjects: ALDEÍDOS, QUÍMICA TEÓRICA, ESPECTROSCOPIA DE RESSONÂNCIA MAGNÉTICA NUCLEAR, ORBITAL MOLECULAR

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      TAKAHASHI, Viviani Nardini et al. An explanation about the use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: a theoretical-experimental study. Molecules, v. 24, n. 15, p. [11] , 2019Tradução . . Disponível em: https://doi.org/10.3390/molecules24152830. Acesso em: 19 abr. 2026.

    • APA

      Takahashi, V. N., Palaretti, V., Dias, L. G., & Silva, G. V. J. da. (2019). An explanation about the use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: a theoretical-experimental study. Molecules, 24( 15), [11] . doi:10.3390/molecules24152830

    • NLM

      Takahashi VN, Palaretti V, Dias LG, Silva GVJ da. An explanation about the use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: a theoretical-experimental study [Internet]. Molecules. 2019 ; 24( 15): [11] .[citado 2026 abr. 19 ] Available from: https://doi.org/10.3390/molecules24152830

    • Vancouver

      Takahashi VN, Palaretti V, Dias LG, Silva GVJ da. An explanation about the use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: a theoretical-experimental study [Internet]. Molecules. 2019 ; 24( 15): [11] .[citado 2026 abr. 19 ] Available from: https://doi.org/10.3390/molecules24152830

  • Artigo de periodico

    Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen (2019)

    Shu, Yinan; Kryven, Joanna; Oliveira Filho, Antonio Gustavo Sampaio de ; Zhang, Linyao; Song, Guo-Liang; Li, Shaohong L.; Meana-Pañeda, Rubén; Fu, Bina; Bowman, Joel M.; Truhlar, Donald G.

    Source: The Journal of Chemical Physics. Unidade: FFCLRP

    Subjects: ALGORITMOS, COMPUTAÇÃO GRÁFICA, ORBITAL MOLECULAR

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      SHU, Yinan et al. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. The Journal of Chemical Physics, v. 151, n. 10, 2019Tradução . . Disponível em: https://doi.org/10.1063/1.5111547. Acesso em: 19 abr. 2026.

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      Shu, Y., Kryven, J., Oliveira Filho, A. G. S. de, Zhang, L., Song, G. -L., Li, S. L., et al. (2019). Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. The Journal of Chemical Physics, 151( 10). doi:10.1063/1.5111547

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      Shu Y, Kryven J, Oliveira Filho AGS de, Zhang L, Song G-L, Li SL, Meana-Pañeda R, Fu B, Bowman JM, Truhlar DG. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen [Internet]. The Journal of Chemical Physics. 2019 ; 151( 10):[citado 2026 abr. 19 ] Available from: https://doi.org/10.1063/1.5111547

    • Vancouver

      Shu Y, Kryven J, Oliveira Filho AGS de, Zhang L, Song G-L, Li SL, Meana-Pañeda R, Fu B, Bowman JM, Truhlar DG. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen [Internet]. The Journal of Chemical Physics. 2019 ; 151( 10):[citado 2026 abr. 19 ] Available from: https://doi.org/10.1063/1.5111547

  • Artigo de periodico

    Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds (2018)

    Sumrra, Sajjad H; Mushtaq, Fazila; Khalid, Muhammad; Raza, Muhammad Asam; Nazar, Muhammad Faizan; Ali, Bakhat; Braga, Ataualpa Albert Carmo

    Source: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Unidade: IQ

    Subjects: ENZIMAS, ANTIOXIDANTES, ORBITAL MOLECULAR

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      SUMRRA, Sajjad H et al. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 190, p. 197-207, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2017.09.019. Acesso em: 19 abr. 2026.

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      Sumrra, S. H., Mushtaq, F., Khalid, M., Raza, M. A., Nazar, M. F., Ali, B., & Braga, A. A. C. (2018). Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 190, 197-207. doi:10.1016/j.saa.2017.09.019

    • NLM

      Sumrra SH, Mushtaq F, Khalid M, Raza MA, Nazar MF, Ali B, Braga AAC. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2018 ; 190 197-207.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1016/j.saa.2017.09.019

    • Vancouver

      Sumrra SH, Mushtaq F, Khalid M, Raza MA, Nazar MF, Ali B, Braga AAC. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2018 ; 190 197-207.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1016/j.saa.2017.09.019

  • Artigo de periodico

    Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses (2018)

    Arshad, Muhammad Nadeem; Birinji, Abdulhadi Salih; Khalid, Muhammad; Asiri, Abdullah M; Al-Amry, Khalid A; Aqlan, Faisal M. S; Braga, Ataualpa Albert Carmo

    Source: Spectrochimica Acta A. Unidade: IQ

    Subjects: ORBITAL MOLECULAR, ESPECTROSCOPIA MOLECULAR

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      ARSHAD, Muhammad Nadeem et al. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses. Spectrochimica Acta A, v. 202, p. 146-158, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2018.04.069. Acesso em: 19 abr. 2026.

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      Arshad, M. N., Birinji, A. S., Khalid, M., Asiri, A. M., Al-Amry, K. A., Aqlan, F. M. S., & Braga, A. A. C. (2018). Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses. Spectrochimica Acta A, 202, 146-158. doi:10.1016/j.saa.2018.04.069

    • NLM

      Arshad MN, Birinji AS, Khalid M, Asiri AM, Al-Amry KA, Aqlan FMS, Braga AAC. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses [Internet]. Spectrochimica Acta A. 2018 ; 202 146-158.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1016/j.saa.2018.04.069

    • Vancouver

      Arshad MN, Birinji AS, Khalid M, Asiri AM, Al-Amry KA, Aqlan FMS, Braga AAC. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses [Internet]. Spectrochimica Acta A. 2018 ; 202 146-158.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1016/j.saa.2018.04.069

  • Artigo de periodico

    Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide (2018)

    Shahid, Muhammad; Salim, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo

    Source: Journal of Molecular Structure. Unidade: IQ

    Subjects: ORBITAL MOLECULAR, LIGAÇÕES QUÍMICAS

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      SHAHID, Muhammad et al. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide. Journal of Molecular Structure, v. 1161, p. 66-75, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2018.02.043. Acesso em: 19 abr. 2026.

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      Shahid, M., Salim, M., Khalid, M., Tahir, M. N., Khan, M. U., & Braga, A. A. C. (2018). Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide. Journal of Molecular Structure, 1161, 66-75. doi:10.1016/j.molstruc.2018.02.043

    • NLM

      Shahid M, Salim M, Khalid M, Tahir MN, Khan MU, Braga AAC. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide [Internet]. Journal of Molecular Structure. 2018 ; 1161 66-75.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1016/j.molstruc.2018.02.043

    • Vancouver

      Shahid M, Salim M, Khalid M, Tahir MN, Khan MU, Braga AAC. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide [Internet]. Journal of Molecular Structure. 2018 ; 1161 66-75.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1016/j.molstruc.2018.02.043

  • Artigo de periodico

    The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest (2017)

    Viesser, Renan V; Ducati, Lucas Colucci ; Tormena, Cláudio F; Autschbach, Jochen

    Source: Chemical Science. Unidade: IQ

    Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, ORBITAL MOLECULAR

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      VIESSER, Renan V et al. The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest. Chemical Science, v. 8, n. 9, p. 6570-6576, 2017Tradução . . Disponível em: https://doi.org/10.1039/c7sc02163a. Acesso em: 19 abr. 2026.

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      Viesser, R. V., Ducati, L. C., Tormena, C. F., & Autschbach, J. (2017). The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest. Chemical Science, 8( 9), 6570-6576. doi:10.1039/c7sc02163a

    • NLM

      Viesser RV, Ducati LC, Tormena CF, Autschbach J. The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest [Internet]. Chemical Science. 2017 ; 8( 9): 6570-6576.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1039/c7sc02163a

    • Vancouver

      Viesser RV, Ducati LC, Tormena CF, Autschbach J. The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest [Internet]. Chemical Science. 2017 ; 8( 9): 6570-6576.[citado 2026 abr. 19 ] Available from: https://doi.org/10.1039/c7sc02163a

  • Artigo de periodico

    Ultrasensitive molecular sensor using N-doped graphene through enhanced raman scattering (2016)

    Feng, Simin; Santos, Maria Cristina dos

    Source: SCIENCE ADVANCES. Unidade: IF

    Subjects: ESPECTROSCOPIA, ORBITAL MOLECULAR

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      FENG, Simin e SANTOS, Maria Cristina dos. Ultrasensitive molecular sensor using N-doped graphene through enhanced raman scattering. SCIENCE ADVANCES, v. 2, n. 7, p. e1600322, 2016Tradução . . Disponível em: http://advances.sciencemag.org/content/2/7/e1600322. Acesso em: 19 abr. 2026.

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      Feng, S., & Santos, M. C. dos. (2016). Ultrasensitive molecular sensor using N-doped graphene through enhanced raman scattering. SCIENCE ADVANCES, 2( 7), e1600322. doi:10.1126/sciadv.1600322

    • NLM

      Feng S, Santos MC dos. Ultrasensitive molecular sensor using N-doped graphene through enhanced raman scattering [Internet]. SCIENCE ADVANCES. 2016 ; 2( 7): e1600322.[citado 2026 abr. 19 ] Available from: http://advances.sciencemag.org/content/2/7/e1600322

    • Vancouver

      Feng S, Santos MC dos. Ultrasensitive molecular sensor using N-doped graphene through enhanced raman scattering [Internet]. SCIENCE ADVANCES. 2016 ; 2( 7): e1600322.[citado 2026 abr. 19 ] Available from: http://advances.sciencemag.org/content/2/7/e1600322

  • Trabalho de evento-resumo

    Dicas sobre a construção do espaço ativo em cálculos multiconfiguracionais: um estudo de casos (2015)

    Araújo, Adalberto Vasconcelos Sanches de; Borin, Antonio Carlos

    Source: Resumos. Conference titles: Simpósio Brasileiro de Química Teórica (SBQT). Unidade: IQ

    Subjects: ORBITAL MOLECULAR, FOTOQUÍMICA

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      ARAÚJO, Adalberto Vasconcelos Sanches de e BORIN, Antonio Carlos. Dicas sobre a construção do espaço ativo em cálculos multiconfiguracionais: um estudo de casos. 2015, Anais.. Pirenópolis: Instituto de Química, Universidade de São Paulo, 2015. . Acesso em: 19 abr. 2026.

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      Araújo, A. V. S. de, & Borin, A. C. (2015). Dicas sobre a construção do espaço ativo em cálculos multiconfiguracionais: um estudo de casos. In Resumos. Pirenópolis: Instituto de Química, Universidade de São Paulo.

    • NLM

      Araújo AVS de, Borin AC. Dicas sobre a construção do espaço ativo em cálculos multiconfiguracionais: um estudo de casos. Resumos. 2015 ;[citado 2026 abr. 19 ]

    • Vancouver

      Araújo AVS de, Borin AC. Dicas sobre a construção do espaço ativo em cálculos multiconfiguracionais: um estudo de casos. Resumos. 2015 ;[citado 2026 abr. 19 ]

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