Filtros : "ESTRUTURA ELETRÔNICA" "IQSC-SQM" Removido: "Indexado no: Web of Science" Limpar

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  • Source: Journal of Molecular Structure. Unidade: IQSC

    Subjects: RUTÊNIO, ANTIPARASITÁRIOS, ESTRUTURA ELETRÔNICA

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    • ABNT

      MACÊDO, Roberta R. et al. Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations. Journal of Molecular Structure, 2026Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2025.144215. Acesso em: 04 nov. 2025.
    • APA

      Macêdo, R. R., Miranda, V. M., Costa, T. S. R. da, Teixeira, R. M. S., Silva, S. de S. e, Machado, A. E. H., et al. (2026). Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations. Journal of Molecular Structure. doi:10.1016/j.molstruc.2025.144215
    • NLM

      Macêdo RR, Miranda VM, Costa TSR da, Teixeira RMS, Silva S de S e, Machado AEH, Oliveira GS de, Araujo DM da S, Deflon VM, Maia PI da S, Yoneyama KAG, Von Poelhsitz G. Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations [Internet]. Journal of Molecular Structure. 2026 ;[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.molstruc.2025.144215
    • Vancouver

      Macêdo RR, Miranda VM, Costa TSR da, Teixeira RMS, Silva S de S e, Machado AEH, Oliveira GS de, Araujo DM da S, Deflon VM, Maia PI da S, Yoneyama KAG, Von Poelhsitz G. Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations [Internet]. Journal of Molecular Structure. 2026 ;[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.molstruc.2025.144215
  • Source: Abstracts. Conference titles: International Congress of Theoretical Chemists of Latin Expression Cartagena - Quitel. Unidade: IQSC

    Subjects: MOLÉCULA, ESTRUTURA ELETRÔNICA, QUÍMICA

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      HAIDUKE, Roberto Luiz Andrade. Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2. 2025, Anais.. Cartagena: Instituto de Química de São Carlos, Universidade de São Paulo, 2025. Disponível em: https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf. Acesso em: 04 nov. 2025.
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      Haiduke, R. L. A. (2025). Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2. In Abstracts. Cartagena: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf
    • NLM

      Haiduke RLA. Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2 [Internet]. Abstracts. 2025 ;[citado 2025 nov. 04 ] Available from: https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf
    • Vancouver

      Haiduke RLA. Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2 [Internet]. Abstracts. 2025 ;[citado 2025 nov. 04 ] Available from: https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf
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  • Source: ACS Applied Electronic Materials. Unidade: IQSC

    Subjects: POLÍMEROS (QUÍMICA ORGÂNICA), ESTRUTURA ELETRÔNICA

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      GARCIA, Francis Dayan Rivas et al. Interplay between optical and electronic characteristics of castor oil-derived hybrid polymers. ACS Applied Electronic Materials, v. 7, n. 17, p. 8034–8044, 2025Tradução . . Disponível em: https://doi.org/10.1021/acsaelm.5c00826. Acesso em: 04 nov. 2025.
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      Garcia, F. D. R., Nieto, E. F. P., Onishi, B. S. D., Santos, R. B., Freitas, B. D. de, Santos, A. dos, et al. (2025). Interplay between optical and electronic characteristics of castor oil-derived hybrid polymers. ACS Applied Electronic Materials, 7( 17), 8034–8044. doi:10.1021/acsaelm.5c00826
    • NLM

      Garcia FDR, Nieto EFP, Onishi BSD, Santos RB, Freitas BD de, Santos A dos, Manzani D, Bueno PR, Ribeiro SJL. Interplay between optical and electronic characteristics of castor oil-derived hybrid polymers [Internet]. ACS Applied Electronic Materials. 2025 ; 7( 17): 8034–8044.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1021/acsaelm.5c00826
    • Vancouver

      Garcia FDR, Nieto EFP, Onishi BSD, Santos RB, Freitas BD de, Santos A dos, Manzani D, Bueno PR, Ribeiro SJL. Interplay between optical and electronic characteristics of castor oil-derived hybrid polymers [Internet]. ACS Applied Electronic Materials. 2025 ; 7( 17): 8034–8044.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1021/acsaelm.5c00826
  • Source: Journal of Computational Chemistry. Unidade: IQSC

    Subjects: ESTRUTURA ELETRÔNICA, CÉSIO

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    • ABNT

      GUSMÃO, Eriosvaldo Florentino e HAIDUKE, Roberto Luiz Andrade. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon. Journal of Computational Chemistry, v. 44, p. 2478–2485, 2023Tradução . . Disponível em: https://doi.org/10.1002/jcc.27212. Acesso em: 04 nov. 2025.
    • APA

      Gusmão, E. F., & Haiduke, R. L. A. (2023). Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon. Journal of Computational Chemistry, 44, 2478–2485. doi:10.1002/jcc.27212
    • NLM

      Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon [Internet]. Journal of Computational Chemistry. 2023 ;44 2478–2485.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1002/jcc.27212
    • Vancouver

      Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon [Internet]. Journal of Computational Chemistry. 2023 ;44 2478–2485.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1002/jcc.27212
  • Source: Journal of Photochemistry and Photobiology, A: Chemistry. Unidade: IQSC

    Subjects: ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA

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    • ABNT

      MENDES, Rodrigo Araujo e MATA, V.A.S. da e HAIDUKE, Roberto Luiz Andrade. An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors. Journal of Photochemistry and Photobiology, A: Chemistry, v. 441, p. 114738, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.jphotochem.2023.114738. Acesso em: 04 nov. 2025.
    • APA

      Mendes, R. A., Mata, V. A. S. da, & Haiduke, R. L. A. (2023). An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors. Journal of Photochemistry and Photobiology, A: Chemistry, 441, 114738. doi:10.1016/j.jphotochem.2023.114738
    • NLM

      Mendes RA, Mata VAS da, Haiduke RLA. An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors [Internet]. Journal of Photochemistry and Photobiology, A: Chemistry. 2023 ;441 114738.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.jphotochem.2023.114738
    • Vancouver

      Mendes RA, Mata VAS da, Haiduke RLA. An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors [Internet]. Journal of Photochemistry and Photobiology, A: Chemistry. 2023 ;441 114738.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.jphotochem.2023.114738
  • Source: Journal of Molecular Modeling. Unidade: IQSC

    Subjects: ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA, HIDROGÊNIO

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      VICHIETTI, Rafael M. et al. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment. Journal of Molecular Modeling, v. 28, p. 229, 2022Tradução . . Disponível em: https://doi.org/10.1007/s00894-022-05207-7. Acesso em: 04 nov. 2025.
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      Vichietti, R. M., Spada, R. F. K., Machado, F. B. C., & Haiduke, R. L. A. (2022). Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment. Journal of Molecular Modeling, 28, 229. doi:10.1007/s00894-022-05207-7
    • NLM

      Vichietti RM, Spada RFK, Machado FBC, Haiduke RLA. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment [Internet]. Journal of Molecular Modeling. 2022 ;28 229.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1007/s00894-022-05207-7
    • Vancouver

      Vichietti RM, Spada RFK, Machado FBC, Haiduke RLA. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment [Internet]. Journal of Molecular Modeling. 2022 ;28 229.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1007/s00894-022-05207-7
  • Source: European Journal of Inorganic Chemistry. Unidade: IQSC

    Subjects: ESTRUTURA ELETRÔNICA, CATALISADORES, MECANISMOS

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      CURICHIMBA, Jeyson Esquivel e HAIDUKE, Roberto Luiz Andrade. An Electronic Structure Study of the Conversion from 1,2-diphenylacetylene to (E)-1,2-diphenylethene Using a Bidentate Ru(II) - NC Catalyst. European Journal of Inorganic Chemistry, p. e202200525, 2022Tradução . . Disponível em: https://doi.org/10.1002/ejic.202200525. Acesso em: 04 nov. 2025.
    • APA

      Curichimba, J. E., & Haiduke, R. L. A. (2022). An Electronic Structure Study of the Conversion from 1,2-diphenylacetylene to (E)-1,2-diphenylethene Using a Bidentate Ru(II) - NC Catalyst. European Journal of Inorganic Chemistry, e202200525. doi:10.1002/ejic.202200525
    • NLM

      Curichimba JE, Haiduke RLA. An Electronic Structure Study of the Conversion from 1,2-diphenylacetylene to (E)-1,2-diphenylethene Using a Bidentate Ru(II) - NC Catalyst [Internet]. European Journal of Inorganic Chemistry. 2022 ;e202200525.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1002/ejic.202200525
    • Vancouver

      Curichimba JE, Haiduke RLA. An Electronic Structure Study of the Conversion from 1,2-diphenylacetylene to (E)-1,2-diphenylethene Using a Bidentate Ru(II) - NC Catalyst [Internet]. European Journal of Inorganic Chemistry. 2022 ;e202200525.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1002/ejic.202200525
  • Source: Livro de Resumos. Conference titles: Simpósio de Estrutura Eletrônica e Dinâmica Molecular - SEEDMOL. Unidade: IQSC

    Subjects: ESTRUTURA ELETRÔNICA, NITRILAS

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      BONATTO, Vinícius et al. A new strategy to model the mechanism of action of covalent inhibitors. 2022, Anais.. Brasília: Instituto de Química de São Carlos, Universidade de São Paulo, 2022. Disponível em: https://repositorio.usp.br/directbitstream/91f0655c-30cf-45d4-ab03-731ea11970ad/P22199.pdf. Acesso em: 04 nov. 2025.
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      Bonatto, V., Lameira, J., Luque, F. J., & Montanari, C. A. (2022). A new strategy to model the mechanism of action of covalent inhibitors. In Livro de Resumos. Brasília: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://repositorio.usp.br/directbitstream/91f0655c-30cf-45d4-ab03-731ea11970ad/P22199.pdf
    • NLM

      Bonatto V, Lameira J, Luque FJ, Montanari CA. A new strategy to model the mechanism of action of covalent inhibitors [Internet]. Livro de Resumos. 2022 ;[citado 2025 nov. 04 ] Available from: https://repositorio.usp.br/directbitstream/91f0655c-30cf-45d4-ab03-731ea11970ad/P22199.pdf
    • Vancouver

      Bonatto V, Lameira J, Luque FJ, Montanari CA. A new strategy to model the mechanism of action of covalent inhibitors [Internet]. Livro de Resumos. 2022 ;[citado 2025 nov. 04 ] Available from: https://repositorio.usp.br/directbitstream/91f0655c-30cf-45d4-ab03-731ea11970ad/P22199.pdf
  • Source: Journal of Computational Chemistry. Unidade: IQSC

    Subjects: ESTRUTURA ELETRÔNICA, HIDROGÊNIO, XENÔNIO

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      GUSMÃO, Eriosvaldo Florentino e HAIDUKE, Roberto Luiz Andrade. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon. Journal of Computational Chemistry, p. 1-10, 2022Tradução . . Disponível em: https://doi.org/10.1002/jcc.26990. Acesso em: 04 nov. 2025.
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      Gusmão, E. F., & Haiduke, R. L. A. (2022). Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon. Journal of Computational Chemistry, 1-10. doi:10.1002/jcc.26990
    • NLM

      Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon [Internet]. Journal of Computational Chemistry. 2022 ;1-10.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1002/jcc.26990
    • Vancouver

      Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon [Internet]. Journal of Computational Chemistry. 2022 ;1-10.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1002/jcc.26990
  • Source: Physical Chemistry Chemical Physics. Unidades: IQSC, IFSC

    Subjects: FÍSICA DO ESTADO SÓLIDO, FÍSICA TEÓRICA, DENSIDADE (TEORIA), ESTRUTURA ELETRÔNICA, ENERGIA

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      ORESTES, E. e SILVA, Alberico Borges Ferreira da e CAPELLE, Klaus. Excitation energies from ground-state density-functionals by means of generator coordinates. Physical Chemistry Chemical Physics, v. 11, n. 22, p. 4564-4569, 2009Tradução . . Disponível em: https://doi.org/10.1039/b902529d. Acesso em: 04 nov. 2025.
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      Orestes, E., Silva, A. B. F. da, & Capelle, K. (2009). Excitation energies from ground-state density-functionals by means of generator coordinates. Physical Chemistry Chemical Physics, 11( 22), 4564-4569. doi:10.1039/b902529d
    • NLM

      Orestes E, Silva ABF da, Capelle K. Excitation energies from ground-state density-functionals by means of generator coordinates [Internet]. Physical Chemistry Chemical Physics. 2009 ; 11( 22): 4564-4569.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1039/b902529d
    • Vancouver

      Orestes E, Silva ABF da, Capelle K. Excitation energies from ground-state density-functionals by means of generator coordinates [Internet]. Physical Chemistry Chemical Physics. 2009 ; 11( 22): 4564-4569.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1039/b902529d
  • Source: Resumos. Conference titles: Escola Brasileira de Estrutura Eletrônica. Unidades: IQSC, IFSC

    Subjects: FÍSICA MOLECULAR, FÍSICA TEÓRICA, DENSIDADE, ESTRUTURA ELETRÔNICA, ENERGIA

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      ORESTES, Ednilsom e SILVA, Alberico Borges Ferreira da e CAPELLE, Klaus. Excitation energies from ground-state density-functionals by means of generator coordinates. 2008, Anais.. São Paulo: Sociedade Brasileira de Física, 2008. . Acesso em: 04 nov. 2025.
    • APA

      Orestes, E., Silva, A. B. F. da, & Capelle, K. (2008). Excitation energies from ground-state density-functionals by means of generator coordinates. In Resumos. São Paulo: Sociedade Brasileira de Física.
    • NLM

      Orestes E, Silva ABF da, Capelle K. Excitation energies from ground-state density-functionals by means of generator coordinates. Resumos. 2008 ;[citado 2025 nov. 04 ]
    • Vancouver

      Orestes E, Silva ABF da, Capelle K. Excitation energies from ground-state density-functionals by means of generator coordinates. Resumos. 2008 ;[citado 2025 nov. 04 ]
  • Source: Journal of Molecular Structure : Theochem. Unidade: IQSC

    Subjects: QUÍMICA TEÓRICA, ESTRUTURA ELETRÔNICA

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      OLIVEIRA, Kélson Mota Teixeira de e TRSIC, Milan. Comparative theoretical study of the electronic structures and electronic spectra of 'Fe POT.2+'-,'Fe POT.+3'-porphyrin and free base porphyrin. Journal of Molecular Structure : Theochem, v. 539, p. 107-117, 2001Tradução . . Acesso em: 04 nov. 2025.
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      Oliveira, K. M. T. de, & Trsic, M. (2001). Comparative theoretical study of the electronic structures and electronic spectra of 'Fe POT.2+'-,'Fe POT.+3'-porphyrin and free base porphyrin. Journal of Molecular Structure : Theochem, 539, 107-117.
    • NLM

      Oliveira KMT de, Trsic M. Comparative theoretical study of the electronic structures and electronic spectra of 'Fe POT.2+'-,'Fe POT.+3'-porphyrin and free base porphyrin. Journal of Molecular Structure : Theochem. 2001 ; 539 107-117.[citado 2025 nov. 04 ]
    • Vancouver

      Oliveira KMT de, Trsic M. Comparative theoretical study of the electronic structures and electronic spectra of 'Fe POT.2+'-,'Fe POT.+3'-porphyrin and free base porphyrin. Journal of Molecular Structure : Theochem. 2001 ; 539 107-117.[citado 2025 nov. 04 ]
  • Source: Spectrochimica Acta. Part A. Unidade: IQSC

    Subjects: QUÍMICA, RUTÊNIO, ESTRUTURA ELETRÔNICA

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      SILVA, Sebastião Claudino da e FRANCO, Douglas Wagner. Metastable excited state and electronic structure of '[Ru'(N'H IND.3') IND.5'NO] POT.3+' and '[Ru'(N'H IND.3') IND.4'(OH)NO] POT.2+'. Spectrochimica Acta. Part A, v. 55, p. 1515-1525, 1999Tradução . . Acesso em: 04 nov. 2025.
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      Silva, S. C. da, & Franco, D. W. (1999). Metastable excited state and electronic structure of '[Ru'(N'H IND.3') IND.5'NO] POT.3+' and '[Ru'(N'H IND.3') IND.4'(OH)NO] POT.2+'. Spectrochimica Acta. Part A, 55, 1515-1525.
    • NLM

      Silva SC da, Franco DW. Metastable excited state and electronic structure of '[Ru'(N'H IND.3') IND.5'NO] POT.3+' and '[Ru'(N'H IND.3') IND.4'(OH)NO] POT.2+'. Spectrochimica Acta. Part A. 1999 ;55 1515-1525.[citado 2025 nov. 04 ]
    • Vancouver

      Silva SC da, Franco DW. Metastable excited state and electronic structure of '[Ru'(N'H IND.3') IND.5'NO] POT.3+' and '[Ru'(N'H IND.3') IND.4'(OH)NO] POT.2+'. Spectrochimica Acta. Part A. 1999 ;55 1515-1525.[citado 2025 nov. 04 ]

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