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  • Source: The Journal of Chemical Physics. Unidade: IQSC

    Assunto: QUÍMICA QUÂNTICA

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      MENDES, Rodrigo Araujo; HAIDUKE, Roberto Luiz Andrade; BARTLETT, Rodney J. The Devil’s Triangle of Kohn–Sham density functional theory and excited states. The Journal of Chemical Physics, New York, v. 154, p. 074106, 2021. Disponível em: < https://doi.org/10.1063/5.0035446 > DOI: 10.1063/5.0035446.
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      Mendes, R. A., Haiduke, R. L. A., & Bartlett, R. J. (2021). The Devil’s Triangle of Kohn–Sham density functional theory and excited states. The Journal of Chemical Physics, 154, 074106. doi:10.1063/5.0035446
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      Mendes RA, Haiduke RLA, Bartlett RJ. The Devil’s Triangle of Kohn–Sham density functional theory and excited states [Internet]. The Journal of Chemical Physics. 2021 ; 154 074106.Available from: https://doi.org/10.1063/5.0035446
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      Mendes RA, Haiduke RLA, Bartlett RJ. The Devil’s Triangle of Kohn–Sham density functional theory and excited states [Internet]. The Journal of Chemical Physics. 2021 ; 154 074106.Available from: https://doi.org/10.1063/5.0035446
  • Source: Journal of Chemical Information and Modeling. Unidade: IQSC

    Subjects: QUÍMICA QUÂNTICA, MINERAÇÃO DE DADOS, FRAMEWORKS

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      MUCELINI, Johnatan; QUILES, Marcos Gonçalves; PRATI, Ronaldo Cristiano; SILVA, Juarez Lopes Ferreira da. Correlation-based framework for extraction of insights from quantum chemistry databases: Applications for nanoclusters. Journal of Chemical Information and Modeling, Washington, DC, American Chemical Society, v. 61, p. 1125-1135, 2021. Disponível em: < https://doi.org/10.1021/acs.jcim.0c01267 > DOI: 10.1021/acs.jcim.0c01267.
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      Mucelini, J., Quiles, M. G., Prati, R. C., & Silva, J. L. F. da. (2021). Correlation-based framework for extraction of insights from quantum chemistry databases: Applications for nanoclusters. Journal of Chemical Information and Modeling, 61, 1125-1135. doi:10.1021/acs.jcim.0c01267
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      Mucelini J, Quiles MG, Prati RC, Silva JLF da. Correlation-based framework for extraction of insights from quantum chemistry databases: Applications for nanoclusters [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 1125-1135.Available from: https://doi.org/10.1021/acs.jcim.0c01267
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      Mucelini J, Quiles MG, Prati RC, Silva JLF da. Correlation-based framework for extraction of insights from quantum chemistry databases: Applications for nanoclusters [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 1125-1135.Available from: https://doi.org/10.1021/acs.jcim.0c01267
  • Source: Physical Chemistry Chemical Physics. Unidade: IFSC

    Subjects: QUÍMICA QUÂNTICA, LUMINESCÊNCIA, FLUORESCÊNCIA

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      EXNER, Jessica; MAISULS, Iván; MASSOLLE, Anja; et al. Electronic effects in profluorescent benzotriazinyl radicals: a combined experimental and theoretical study. Physical Chemistry Chemical Physics, Cambridge, v. 23, n. Ja 2021, p. 2999-3007 + supplementary information, 2021. Disponível em: < http://dx.doi.org/10.1039/d0cp05732k > DOI: 10.1039/d0cp05732k.
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      Exner, J., Maisuls, I., Massolle, A., Klabunde, S., Hansen, M. R., Strassert, C. A., et al. (2021). Electronic effects in profluorescent benzotriazinyl radicals: a combined experimental and theoretical study. Physical Chemistry Chemical Physics, 23( Ja 2021), 2999-3007 + supplementary information. doi:10.1039/d0cp05732k
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      Exner J, Maisuls I, Massolle A, Klabunde S, Hansen MR, Strassert CA, Neugebauer J, Eckert H, Studer A. Electronic effects in profluorescent benzotriazinyl radicals: a combined experimental and theoretical study [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23( Ja 2021): 2999-3007 + supplementary information.Available from: http://dx.doi.org/10.1039/d0cp05732k
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      Exner J, Maisuls I, Massolle A, Klabunde S, Hansen MR, Strassert CA, Neugebauer J, Eckert H, Studer A. Electronic effects in profluorescent benzotriazinyl radicals: a combined experimental and theoretical study [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23( Ja 2021): 2999-3007 + supplementary information.Available from: http://dx.doi.org/10.1039/d0cp05732k
  • Conference titles: Webinars SBF ATO. Unidade: IF

    Subjects: FÍSICO-QUÍMICA, ESPECTROSCOPIA MOLECULAR, RADIAÇÃO ELETROMAGNÉTICA, QUÍMICA QUÂNTICA

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      SYLVIO CANUTO,. Environment Contribution to Molecular Properties and Spectroscopy. From Simple to Complex Systems. [S.l: s.n.], 2021.Disponível em: .
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      Sylvio Canuto,. (2021). Environment Contribution to Molecular Properties and Spectroscopy. From Simple to Complex Systems. São Paulo. Recuperado de https://www.youtube.com/watch?v=L9wAW0YHfo4
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      Sylvio Canuto. Environment Contribution to Molecular Properties and Spectroscopy. From Simple to Complex Systems. [Internet]. 2021 ;Available from: https://www.youtube.com/watch?v=L9wAW0YHfo4
    • Vancouver

      Sylvio Canuto. Environment Contribution to Molecular Properties and Spectroscopy. From Simple to Complex Systems. [Internet]. 2021 ;Available from: https://www.youtube.com/watch?v=L9wAW0YHfo4
  • Source: Resumos. Conference titles: Simpósio Internacional de Iniciação Científica e Tecnológica da Universidade de São Paulo - SIICUSP. Unidades: IQSC, IFSC

    Assunto: QUÍMICA QUÂNTICA

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      MORAIS, Felipe Orlando; ANDRIANI, Karla Furtado; SILVA, Juarez Lopes Ferreira da. Estudo ab initio das propriedades físicas e químicas de nanoligas de metais de transição (63 sistemas). Anais.. São Paulo: Universidade de São Paulo - USP, 2020.Disponível em: .
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      Morais, F. O., Andriani, K. F., & Silva, J. L. F. da. (2020). Estudo ab initio das propriedades físicas e químicas de nanoligas de metais de transição (63 sistemas). In Resumos. São Paulo: Universidade de São Paulo - USP. Recuperado de https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210
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      Morais FO, Andriani KF, Silva JLF da. Estudo ab initio das propriedades físicas e químicas de nanoligas de metais de transição (63 sistemas) [Internet]. Resumos. 2020 ;Available from: https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210
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      Morais FO, Andriani KF, Silva JLF da. Estudo ab initio das propriedades físicas e químicas de nanoligas de metais de transição (63 sistemas) [Internet]. Resumos. 2020 ;Available from: https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210
  • Source: Journal of Cluster Science. Unidade: IQSC

    Subjects: QUÍMICA QUÂNTICA, CLUSTERS

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      OZÓRIO, Mailde da Silva; SILVA, Augusto Cesar Huppes da; SILVA, Juarez Lopes Ferreira da. A hybrid density functional theory investigation of the (CeO2)6 clusters in the cationic, neutral, and anionic states. Journal of Cluster Science, New York, v. 31, p. 1213–1220, 2020. Disponível em: < https://doi.org/10.1007/s10876-019-01728-z > DOI: 10.1007/s10876-019-01728-z.
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      Ozório, M. da S., Silva, A. C. H. da, & Silva, J. L. F. da. (2020). A hybrid density functional theory investigation of the (CeO2)6 clusters in the cationic, neutral, and anionic states. Journal of Cluster Science, 31, 1213–1220. doi:10.1007/s10876-019-01728-z
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      Ozório M da S, Silva ACH da, Silva JLF da. A hybrid density functional theory investigation of the (CeO2)6 clusters in the cationic, neutral, and anionic states [Internet]. Journal of Cluster Science. 2020 ; 31 1213–1220.Available from: https://doi.org/10.1007/s10876-019-01728-z
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      Ozório M da S, Silva ACH da, Silva JLF da. A hybrid density functional theory investigation of the (CeO2)6 clusters in the cationic, neutral, and anionic states [Internet]. Journal of Cluster Science. 2020 ; 31 1213–1220.Available from: https://doi.org/10.1007/s10876-019-01728-z
  • Source: ACS Omega. Unidade: IQSC

    Subjects: QUÍMICA QUÂNTICA, MOLÉCULA, ÁTOMOS

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      MACEDO, Gabriel Kossaka; HAIDUKE, Roberto Luiz Andrade. A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives. ACS Omega, Washington, DC, v. 5, p. 9041−9045 April 9, 2020. Disponível em: < https://pubs.acs.org/doi/10.1021/acsomega.0c01081 > DOI: 10.1021/acsomega.0c01081.
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      Macedo, G. K., & Haiduke, R. L. A. (2020). A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives. ACS Omega, 5, 9041−9045 April 9. doi:10.1021/acsomega.0c01081
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      Macedo GK, Haiduke RLA. A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives [Internet]. ACS Omega. 2020 ; 5 9041−9045 April 9.Available from: https://pubs.acs.org/doi/10.1021/acsomega.0c01081
    • Vancouver

      Macedo GK, Haiduke RLA. A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives [Internet]. ACS Omega. 2020 ; 5 9041−9045 April 9.Available from: https://pubs.acs.org/doi/10.1021/acsomega.0c01081
  • Source: ACS Omega. Unidade: IQ

    Subjects: QUÍMICA QUÂNTICA, CROMO

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      RABIA BASRI,; KHALID, Muhammad; SHAFIQ, Zahid; et al. Exploration of chromone-based thiosemicarbazone derivatives: SC-XRD/DFT, spectral (IR, UV–Vis) characterization, and quantum chemical analysis. ACS Omega, Washington, v. 5, n. 46, p. 30176–30188, 2020. Disponível em: < http://dx.doi.org/10.1021/acsomega.0c04653 > DOI: 10.1021/acsomega.0c04653.
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      Rabia Basri,, Khalid, M., Shafiq, Z., Tahir, M. S., Khan, M. U., Tahir, M. N., et al. (2020). Exploration of chromone-based thiosemicarbazone derivatives: SC-XRD/DFT, spectral (IR, UV–Vis) characterization, and quantum chemical analysis. ACS Omega, 5( 46), 30176–30188. doi:10.1021/acsomega.0c04653
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      Rabia Basri, Khalid M, Shafiq Z, Tahir MS, Khan MU, Tahir MN, Naseer MM, Braga AAC. Exploration of chromone-based thiosemicarbazone derivatives: SC-XRD/DFT, spectral (IR, UV–Vis) characterization, and quantum chemical analysis [Internet]. ACS Omega. 2020 ; 5( 46): 30176–30188.Available from: http://dx.doi.org/10.1021/acsomega.0c04653
    • Vancouver

      Rabia Basri, Khalid M, Shafiq Z, Tahir MS, Khan MU, Tahir MN, Naseer MM, Braga AAC. Exploration of chromone-based thiosemicarbazone derivatives: SC-XRD/DFT, spectral (IR, UV–Vis) characterization, and quantum chemical analysis [Internet]. ACS Omega. 2020 ; 5( 46): 30176–30188.Available from: http://dx.doi.org/10.1021/acsomega.0c04653
  • Source: Theoretical Chemistry Accounts. Unidades: IAG, IQ

    Subjects: QUÍMICA QUÂNTICA, FÓSFORO, ENXOFRE

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      ALMEIDA, Amaury Augusto de; ANDREAZZA, Carmen M; BORIN, Antonio Carlos. Formation of PS through radiative association. Theoretical Chemistry Accounts, New York, v. 139, p. 1-6 art. 33, 2020. Disponível em: < http://dx.doi.org/10.1007/s00214-020-2545-8 > DOI: 10.1007/s00214-020-2545-8.
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      Almeida, A. A. de, Andreazza, C. M., & Borin, A. C. (2020). Formation of PS through radiative association. Theoretical Chemistry Accounts, 139, 1-6 art. 33. doi:10.1007/s00214-020-2545-8
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      Almeida AA de, Andreazza CM, Borin AC. Formation of PS through radiative association [Internet]. Theoretical Chemistry Accounts. 2020 ; 139 1-6 art. 33.Available from: http://dx.doi.org/10.1007/s00214-020-2545-8
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      Almeida AA de, Andreazza CM, Borin AC. Formation of PS through radiative association [Internet]. Theoretical Chemistry Accounts. 2020 ; 139 1-6 art. 33.Available from: http://dx.doi.org/10.1007/s00214-020-2545-8
  • Source: Theoretical Chemistry Accounts. Unidade: IQSC

    Subjects: QUÍMICA QUÂNTICA, ESPECTROSCOPIA

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      SANTIAGO, Regis Tadeu; HAIDUKE, Roberto Luiz Andrade. Determination of molecular properties for moscovium halides (McF and McCl). Theoretical Chemistry Accounts, Heidelberg, v. 139, p. 1-4, 2020. Disponível em: < https://doi.org/10.1007/s00214-020-2573-4 > DOI: 10.1007/s00214-020-2573-4.
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      Santiago, R. T., & Haiduke, R. L. A. (2020). Determination of molecular properties for moscovium halides (McF and McCl). Theoretical Chemistry Accounts, 139, 1-4. doi:10.1007/s00214-020-2573-4
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      Santiago RT, Haiduke RLA. Determination of molecular properties for moscovium halides (McF and McCl) [Internet]. Theoretical Chemistry Accounts. 2020 ; 139 1-4.Available from: https://doi.org/10.1007/s00214-020-2573-4
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      Santiago RT, Haiduke RLA. Determination of molecular properties for moscovium halides (McF and McCl) [Internet]. Theoretical Chemistry Accounts. 2020 ; 139 1-4.Available from: https://doi.org/10.1007/s00214-020-2573-4
  • Source: ACS Omega. Unidade: IQSC

    Subjects: QUÍMICA QUÂNTICA, COMBUSTÃO

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      VICHIETTI, Rafael Mario; MACHADO, Francisco Bolivar Correto; HAIDUKE, Roberto Luiz Andrade. Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit. ACS Omega, Washington, DC, v. 5, p. 23975-23982, 2020. Disponível em: < https://dx.doi.org/10.1021/acsomega.0c03267 > DOI: 10.1021/acsomega.0c03267.
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      Vichietti, R. M., Machado, F. B. C., & Haiduke, R. L. A. (2020). Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit. ACS Omega, 5, 23975-23982. doi:10.1021/acsomega.0c03267
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      Vichietti RM, Machado FBC, Haiduke RLA. Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit [Internet]. ACS Omega. 2020 ; 5 23975-23982.Available from: https://dx.doi.org/10.1021/acsomega.0c03267
    • Vancouver

      Vichietti RM, Machado FBC, Haiduke RLA. Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit [Internet]. ACS Omega. 2020 ; 5 23975-23982.Available from: https://dx.doi.org/10.1021/acsomega.0c03267
  • Unidade: IQSC

    Subjects: QUÍMICA QUÂNTICA, NANOTECNOLOGIA

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      SILVA, Juarez Lopes Ferreira da. Scientific Discussions from CH4 Conversion to Machine Learning Applications: CINE-CMSC. [S.l: s.n.], 2020.
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      Silva, J. L. F. da. (2020). Scientific Discussions from CH4 Conversion to Machine Learning Applications: CINE-CMSC. São Carlos: Grupo QTNano, Instituto de Química de São Carlos, IQSC, Universidade de São Paulo, SP.
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      Silva JLF da. Scientific Discussions from CH4 Conversion to Machine Learning Applications: CINE-CMSC. 2020 ;
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      Silva JLF da. Scientific Discussions from CH4 Conversion to Machine Learning Applications: CINE-CMSC. 2020 ;
  • Source: Journal of Physical Chemistry A. Unidades: IQSC, ICMC

    Assunto: QUÍMICA QUÂNTICA

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      PINHEIRO, Gabriel A.; MUCELINI, Johnatan; SOARES, Marinalva Dias; et al. Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset. Journal of Physical Chemistry A, Washington, DC, v. No 2020, n. 47, p. 9854–9866, 2020. Disponível em: < https://doi.org/10.1021/acs.jpca.0c05969 > DOI: 10.1021/acs.jpca.0c05969.
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      Pinheiro, G. A., Mucelini, J., Soares, M. D., Prati, R. C., Silva, J. L. F. da, & Quiles, M. G. (2020). Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset. Journal of Physical Chemistry A, No 2020( 47), 9854–9866. doi:10.1021/acs.jpca.0c05969
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      Pinheiro GA, Mucelini J, Soares MD, Prati RC, Silva JLF da, Quiles MG. Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset [Internet]. Journal of Physical Chemistry A. 2020 ; No 2020( 47): 9854–9866.Available from: https://doi.org/10.1021/acs.jpca.0c05969
    • Vancouver

      Pinheiro GA, Mucelini J, Soares MD, Prati RC, Silva JLF da, Quiles MG. Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset [Internet]. Journal of Physical Chemistry A. 2020 ; No 2020( 47): 9854–9866.Available from: https://doi.org/10.1021/acs.jpca.0c05969
  • Source: Energy Conversion and Management. Unidade: EP

    Subjects: TERMOQUÍMICA, QUÍMICA QUÂNTICA, DIÓXIDO DE CARBONO

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      PACHECO, Kelvin André; BRESCIANI, Antonio Esio; NASCIMENTO, Cláudio Augusto Oller do; ALVES, Rita Maria de Brito. Assessment of property estimation methods for the thermodynamics of carbon dioxide-based products. Energy Conversion and Management, London, v. 211, p. 1-9, 2020. Disponível em: < https://doi.org/10.1016/j.enconman.2020.112756 > DOI: 10.1016/j.enconman.2020.112756.
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      Pacheco, K. A., Bresciani, A. E., Nascimento, C. A. O. do, & Alves, R. M. de B. (2020). Assessment of property estimation methods for the thermodynamics of carbon dioxide-based products. Energy Conversion and Management, 211, 1-9. doi:10.1016/j.enconman.2020.112756
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      Pacheco KA, Bresciani AE, Nascimento CAO do, Alves RM de B. Assessment of property estimation methods for the thermodynamics of carbon dioxide-based products [Internet]. Energy Conversion and Management. 2020 ; 211 1-9.Available from: https://doi.org/10.1016/j.enconman.2020.112756
    • Vancouver

      Pacheco KA, Bresciani AE, Nascimento CAO do, Alves RM de B. Assessment of property estimation methods for the thermodynamics of carbon dioxide-based products [Internet]. Energy Conversion and Management. 2020 ; 211 1-9.Available from: https://doi.org/10.1016/j.enconman.2020.112756
  • Source: Abstracts. Conference titles: Congresso da Sociedade Brasileira de Biofísica. Unidade: IQ

    Assunto: QUÍMICA QUÂNTICA

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      CAMILA, Sofia Rodrigues Guedes; ARANTES, Guilherme Menegon. Theoretical study of proton coupled electron transfer (PCET) involved in bioenergetic processes. Anais.. Santos: Sociedade Brasileira de Biofísica/SBBf, 2019.
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      Camila, S. R. G., & Arantes, G. M. (2019). Theoretical study of proton coupled electron transfer (PCET) involved in bioenergetic processes. In Abstracts. Santos: Sociedade Brasileira de Biofísica/SBBf.
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      Camila SRG, Arantes GM. Theoretical study of proton coupled electron transfer (PCET) involved in bioenergetic processes. Abstracts. 2019 ;
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      Camila SRG, Arantes GM. Theoretical study of proton coupled electron transfer (PCET) involved in bioenergetic processes. Abstracts. 2019 ;
  • Source: Applied Organometallic Chemistry. Unidade: IQ

    Subjects: QUÍMICA QUÂNTICA, COMPOSTOS ORGÂNICOS

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      RAFIQ, Muhammad; KHALID, Muhammad; TAHIR, Muhammad Nawaz; et al. Synthesis, XRD, spectral (IR, UV-Vis, NMR) characterization and quantum chemical exploration of benzoimidazole-based hydrazones: a synergistic experimental-computational analysis. Applied Organometallic Chemistry, Hoboken, v. 33, p. 1-17 art. e5182, 2019. Disponível em: < http://dx.doi.org/10.1002/aoc.5182 > DOI: 10.1002/aoc.5182.
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      Rafiq, M., Khalid, M., Tahir, M. N., Ahmad, M. U., Khan, M. U., Naseer, M. M., et al. (2019). Synthesis, XRD, spectral (IR, UV-Vis, NMR) characterization and quantum chemical exploration of benzoimidazole-based hydrazones: a synergistic experimental-computational analysis. Applied Organometallic Chemistry, 33, 1-17 art. e5182. doi:10.1002/aoc.5182
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      Rafiq M, Khalid M, Tahir MN, Ahmad MU, Khan MU, Naseer MM, Braga AAC, Muhammad S, Shafiq Z. Synthesis, XRD, spectral (IR, UV-Vis, NMR) characterization and quantum chemical exploration of benzoimidazole-based hydrazones: a synergistic experimental-computational analysis [Internet]. Applied Organometallic Chemistry. 2019 ; 33 1-17 art. e5182.Available from: http://dx.doi.org/10.1002/aoc.5182
    • Vancouver

      Rafiq M, Khalid M, Tahir MN, Ahmad MU, Khan MU, Naseer MM, Braga AAC, Muhammad S, Shafiq Z. Synthesis, XRD, spectral (IR, UV-Vis, NMR) characterization and quantum chemical exploration of benzoimidazole-based hydrazones: a synergistic experimental-computational analysis [Internet]. Applied Organometallic Chemistry. 2019 ; 33 1-17 art. e5182.Available from: http://dx.doi.org/10.1002/aoc.5182
  • Source: Journal of the Brazilian Chemical Society. Unidade: IQ

    Subjects: QUÍMICA QUÂNTICA, PIGMENTOS

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      HE, Juanjuan; LI, Xue; SILVA, Gustavo Thalmer de Medeiros; QUINA, Frank Herbert; AQUINO, Adélia J A. Quantum chemical investigation of the intramolecular copigmentation complex of an acylated anthocyanin. Journal of the Brazilian Chemical Society, São Paulo, v. 30, n. 3, p. 492-498, 2019. Disponível em: < http://dx.doi.org/10.21577/0103-5053.20180233 > DOI: 10.21577/0103-5053.20180233.
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      He, J., Li, X., Silva, G. T. de M., Quina, F. H., & Aquino, A. J. A. (2019). Quantum chemical investigation of the intramolecular copigmentation complex of an acylated anthocyanin. Journal of the Brazilian Chemical Society, 30( 3), 492-498. doi:10.21577/0103-5053.20180233
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      He J, Li X, Silva GT de M, Quina FH, Aquino AJA. Quantum chemical investigation of the intramolecular copigmentation complex of an acylated anthocyanin [Internet]. Journal of the Brazilian Chemical Society. 2019 ; 30( 3): 492-498.Available from: http://dx.doi.org/10.21577/0103-5053.20180233
    • Vancouver

      He J, Li X, Silva GT de M, Quina FH, Aquino AJA. Quantum chemical investigation of the intramolecular copigmentation complex of an acylated anthocyanin [Internet]. Journal of the Brazilian Chemical Society. 2019 ; 30( 3): 492-498.Available from: http://dx.doi.org/10.21577/0103-5053.20180233
  • Source: Abstracts. Conference titles: European Summerschool of Quantum Chemistry/ESQC. Unidade: IQ

    Assunto: QUÍMICA QUÂNTICA

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      CURTOLO, Felipe; ARANTES, Guilherme Menegon. Hydride transfer from flavin cofactors as a multiconfigurational electronic process. Anais.. France: Université de Toulouse, 2019.
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      Curtolo, F., & Arantes, G. M. (2019). Hydride transfer from flavin cofactors as a multiconfigurational electronic process. In Abstracts. France: Université de Toulouse.
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      Curtolo F, Arantes GM. Hydride transfer from flavin cofactors as a multiconfigurational electronic process. Abstracts. 2019 ;
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      Curtolo F, Arantes GM. Hydride transfer from flavin cofactors as a multiconfigurational electronic process. Abstracts. 2019 ;
  • Source: Journal of the Brazilian Chemical Society. Unidade: IQSC

    Subjects: QUÍMICA QUÂNTICA, INTERPOLAÇÃO

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    • ABNT

      RATUCHNE, Fernando; MORA, Ana C; CELESTE, Ricardo; SILVA, Alberico Borges Ferreira da. On the Use of an Interpolation Approach for the Choice of Gaussian Polarization Functions. Journal of the Brazilian Chemical Society, São Paulo, v. 30, n. 1, p. 173-179, 2019. Disponível em: < http://jbcs.sbq.org.br/imagebank/pdf/2018-0103AR.pdf > DOI: 10.21577/0103-5053.20180168.
    • APA

      Ratuchne, F., Mora, A. C., Celeste, R., & Silva, A. B. F. da. (2019). On the Use of an Interpolation Approach for the Choice of Gaussian Polarization Functions. Journal of the Brazilian Chemical Society, 30( 1), 173-179. doi:10.21577/0103-5053.20180168
    • NLM

      Ratuchne F, Mora AC, Celeste R, Silva ABF da. On the Use of an Interpolation Approach for the Choice of Gaussian Polarization Functions [Internet]. Journal of the Brazilian Chemical Society. 2019 ;30( 1): 173-179.Available from: http://jbcs.sbq.org.br/imagebank/pdf/2018-0103AR.pdf
    • Vancouver

      Ratuchne F, Mora AC, Celeste R, Silva ABF da. On the Use of an Interpolation Approach for the Choice of Gaussian Polarization Functions [Internet]. Journal of the Brazilian Chemical Society. 2019 ;30( 1): 173-179.Available from: http://jbcs.sbq.org.br/imagebank/pdf/2018-0103AR.pdf
  • Unidade: FFCLRP

    Subjects: QUÍMICA QUÂNTICA, REDES NEURAIS, ENERGIA, DENSIDADE, DIÓXIDO DE CARBONO

    Acesso à fonteHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
    • ABNT

      VICENTINI, Eduardo Dias; OLIVEIRA FILHO, Antonio Gustavo Sampaio de. Superfície de energia potencial e cinética da reação entre CO2 e ferro. 2019.Universidade de São Paulo, Ribeirão Preto, 2019. Disponível em: < http://www.teses.usp.br/teses/disponiveis/59/59138/tde-07112019-161449/ >.
    • APA

      Vicentini, E. D., & Oliveira Filho, A. G. S. de. (2019). Superfície de energia potencial e cinética da reação entre CO2 e ferro. Universidade de São Paulo, Ribeirão Preto. Recuperado de http://www.teses.usp.br/teses/disponiveis/59/59138/tde-07112019-161449/
    • NLM

      Vicentini ED, Oliveira Filho AGS de. Superfície de energia potencial e cinética da reação entre CO2 e ferro [Internet]. 2019 ;Available from: http://www.teses.usp.br/teses/disponiveis/59/59138/tde-07112019-161449/
    • Vancouver

      Vicentini ED, Oliveira Filho AGS de. Superfície de energia potencial e cinética da reação entre CO2 e ferro [Internet]. 2019 ;Available from: http://www.teses.usp.br/teses/disponiveis/59/59138/tde-07112019-161449/

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