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  • Fonte: Journal of Computational Chemistry. Unidade: IQSC

    Assuntos: 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.
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      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
  • Fonte: Journal of Photochemistry and Photobiology, A: Chemistry. Unidade: IQSC

    Assuntos: 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.
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      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
  • Fonte: Journal of Molecular Modeling. Unidade: IQSC

    Assuntos: 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
  • Fonte: European Journal of Inorganic Chemistry. Unidade: IQSC

    Assuntos: 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
  • Fonte: Journal of Computational Chemistry. Unidade: IQSC

    Assuntos: ESTRUTURA ELETRÔNICA, HIDROGÊNIO, XENÔNIO

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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 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
  • Fonte: Journal of Alloys and Compounds. Unidade: IF

    Assuntos: CRISTALOGRAFIA FÍSICA, ESTRUTURA ELETRÔNICA, MATERIAIS NANOESTRUTURADOS, ELETRODO, DIFRAÇÃO POR RAIOS X, ESPECTROSCOPIA DE ABSORÇÃO ATÔMICA, NANOTUBOS, COBALTO, FERRO

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    • ABNT

      GÓMEZ, Augusto E. Mejía et al. Crystal structure, cobalt and iron speciation and oxygen non-stoichiometry of La0.6Sr0.4Co1-yFeyO3-δ nanorods for IT-SOFC cathodes. Journal of Alloys and Compounds, v. 817, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.jallcom.2019.153250. Acesso em: 04 nov. 2025.
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      Gómez, A. E. M., Sacanell, J., Huck-Iriart, C., Ramos, C., Soldati, A. L., Figueroa, S. J. A., et al. (2020). Crystal structure, cobalt and iron speciation and oxygen non-stoichiometry of La0.6Sr0.4Co1-yFeyO3-δ nanorods for IT-SOFC cathodes. Journal of Alloys and Compounds, 817. doi:10.1016/j.jallcom.2019.153250
    • NLM

      Gómez AEM, Sacanell J, Huck-Iriart C, Ramos C, Soldati AL, Figueroa SJA, Tabacniks M, Fantini M, Craievich AF, Lamas DG. Crystal structure, cobalt and iron speciation and oxygen non-stoichiometry of La0.6Sr0.4Co1-yFeyO3-δ nanorods for IT-SOFC cathodes [Internet]. Journal of Alloys and Compounds. 2020 ; 817[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.jallcom.2019.153250
    • Vancouver

      Gómez AEM, Sacanell J, Huck-Iriart C, Ramos C, Soldati AL, Figueroa SJA, Tabacniks M, Fantini M, Craievich AF, Lamas DG. Crystal structure, cobalt and iron speciation and oxygen non-stoichiometry of La0.6Sr0.4Co1-yFeyO3-δ nanorods for IT-SOFC cathodes [Internet]. Journal of Alloys and Compounds. 2020 ; 817[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.jallcom.2019.153250
  • Fonte: Inorganic Chemistry. Unidade: IFSC

    Assuntos: MATERIAIS, ESTRUTURA ELETRÔNICA, FILMES FINOS

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      CHANTELLE, Laís et al. Probing the site-selective doping in SrSnO3:Eu oxides and its impact on the crystal and electronic structures using synchrotron radiation and DFT simulations. Inorganic Chemistry, v. 59, n. 11, p. 7666-7680, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.inorgchem.0c00664. Acesso em: 04 nov. 2025.
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      Chantelle, L., Oliveira, A. L. M. de, Kennedy, B. J., Maul, J., Silva, M. R. S., Duarte, T. M., et al. (2020). Probing the site-selective doping in SrSnO3:Eu oxides and its impact on the crystal and electronic structures using synchrotron radiation and DFT simulations. Inorganic Chemistry, 59( 11), 7666-7680. doi:10.1021/acs.inorgchem.0c00664
    • NLM

      Chantelle L, Oliveira ALM de, Kennedy BJ, Maul J, Silva MRS, Duarte TM, Albuquerque AR, Sambrano JR, Landers R, Siu Li M, Longo E, Santos IMG dos. Probing the site-selective doping in SrSnO3:Eu oxides and its impact on the crystal and electronic structures using synchrotron radiation and DFT simulations [Internet]. Inorganic Chemistry. 2020 ; 59( 11): 7666-7680.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1021/acs.inorgchem.0c00664
    • Vancouver

      Chantelle L, Oliveira ALM de, Kennedy BJ, Maul J, Silva MRS, Duarte TM, Albuquerque AR, Sambrano JR, Landers R, Siu Li M, Longo E, Santos IMG dos. Probing the site-selective doping in SrSnO3:Eu oxides and its impact on the crystal and electronic structures using synchrotron radiation and DFT simulations [Internet]. Inorganic Chemistry. 2020 ; 59( 11): 7666-7680.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1021/acs.inorgchem.0c00664
  • Fonte: EPL (Europhysics Letters). Unidade: IF

    Assuntos: FÍSICA DA MATÉRIA CONDENSADA, ESPECTROSCOPIA DE RAIO X, FOTODETECTORES, ESTRUTURA ELETRÔNICA

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      STOEBERL, V. et al. Partial contributions to the valence band of MO2, RuO2, and Rh2O3: Cooper minimum and extended cluster model calculations. EPL (Europhysics Letters), v. 132, n. 4, 2020Tradução . . Disponível em: https://doi.org/10.1209/0295-5075/132/47004. Acesso em: 04 nov. 2025.
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      Stoeberl, V., Guedes, E. B., Abud, F. S. A., Jardim, R. de F., Abbate, M., & Mossanek, R. (2020). Partial contributions to the valence band of MO2, RuO2, and Rh2O3: Cooper minimum and extended cluster model calculations. EPL (Europhysics Letters), 132( 4). doi:10.1209/0295-5075/132/47004
    • NLM

      Stoeberl V, Guedes EB, Abud FSA, Jardim R de F, Abbate M, Mossanek R. Partial contributions to the valence band of MO2, RuO2, and Rh2O3: Cooper minimum and extended cluster model calculations [Internet]. EPL (Europhysics Letters). 2020 ; 132( 4):[citado 2025 nov. 04 ] Available from: https://doi.org/10.1209/0295-5075/132/47004
    • Vancouver

      Stoeberl V, Guedes EB, Abud FSA, Jardim R de F, Abbate M, Mossanek R. Partial contributions to the valence band of MO2, RuO2, and Rh2O3: Cooper minimum and extended cluster model calculations [Internet]. EPL (Europhysics Letters). 2020 ; 132( 4):[citado 2025 nov. 04 ] Available from: https://doi.org/10.1209/0295-5075/132/47004
  • Fonte: Journal of Physical Chemistry C. Unidade: IFSC

    Assuntos: PIRÓLISE, TERRAS RARAS, ESTRUTURA ELETRÔNICA

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      TRANQUILIN, R. L. et al. Understanding the white-emitting CaMoO4 co-doped Eu3+, Tb3+, and Tm3+ phosphor through experiment and computation. Journal of Physical Chemistry C, v. 123, n. 30, p. 18536-18550, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jpcc.9b04123. Acesso em: 04 nov. 2025.
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      Tranquilin, R. L., Lovisa, L. X., Almeida, C. R. R., Paskocimas, C. A., Siu Li, M., Oliveira, M. C., et al. (2019). Understanding the white-emitting CaMoO4 co-doped Eu3+, Tb3+, and Tm3+ phosphor through experiment and computation. Journal of Physical Chemistry C, 123( 30), 18536-18550. doi:10.1021/acs.jpcc.9b04123
    • NLM

      Tranquilin RL, Lovisa LX, Almeida CRR, Paskocimas CA, Siu Li M, Oliveira MC, Gracia L, Andres J, Longo E, Motta FV, Bomio MRD. Understanding the white-emitting CaMoO4 co-doped Eu3+, Tb3+, and Tm3+ phosphor through experiment and computation [Internet]. Journal of Physical Chemistry C. 2019 ; 123( 30): 18536-18550.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1021/acs.jpcc.9b04123
    • Vancouver

      Tranquilin RL, Lovisa LX, Almeida CRR, Paskocimas CA, Siu Li M, Oliveira MC, Gracia L, Andres J, Longo E, Motta FV, Bomio MRD. Understanding the white-emitting CaMoO4 co-doped Eu3+, Tb3+, and Tm3+ phosphor through experiment and computation [Internet]. Journal of Physical Chemistry C. 2019 ; 123( 30): 18536-18550.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1021/acs.jpcc.9b04123
  • Fonte: Ceramics International. Unidade: IFSC

    Assuntos: FOTOLUMINESCÊNCIA, ESTRUTURA ELETRÔNICA, HIDROXIAPATITA

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      MACHADO, Thales R. et al. Structural properties and self-activated photoluminescence emissions in hydroxyapatite with distinct particle shapes. Ceramics International, v. 44, n. Ja 2018, p. 236-245, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.ceramint.2017.09.164. Acesso em: 04 nov. 2025.
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      Machado, T. R., Sczancoski, J. C., Beltrán-Mir, H., Siu Li, M., Andrés, J., Cordoncillo, E., et al. (2018). Structural properties and self-activated photoluminescence emissions in hydroxyapatite with distinct particle shapes. Ceramics International, 44( Ja 2018), 236-245. doi:10.1016/j.ceramint.2017.09.164
    • NLM

      Machado TR, Sczancoski JC, Beltrán-Mir H, Siu Li M, Andrés J, Cordoncillo E, Leite E, Longo E. Structural properties and self-activated photoluminescence emissions in hydroxyapatite with distinct particle shapes [Internet]. Ceramics International. 2018 ; 44( Ja 2018): 236-245.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.ceramint.2017.09.164
    • Vancouver

      Machado TR, Sczancoski JC, Beltrán-Mir H, Siu Li M, Andrés J, Cordoncillo E, Leite E, Longo E. Structural properties and self-activated photoluminescence emissions in hydroxyapatite with distinct particle shapes [Internet]. Ceramics International. 2018 ; 44( Ja 2018): 236-245.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.ceramint.2017.09.164
  • Fonte: Ceramics International. Unidade: IFSC

    Assuntos: FOTOLUMINESCÊNCIA, ESTRUTURA ELETRÔNICA

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      OLIVEIRA, Regiane Cristina et al. α- and β-AgVO3 polymorphs as photoluminescent materials: an example of temperature-driven synthesis. Ceramics International, v. 44, n. 6, p. 5939-5944, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.ceramint.2017.12.161. Acesso em: 04 nov. 2025.
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      Oliveira, R. C., Teixeira, M. M., Costa, J. P. C., Penha, M., Francisco, E. M., Silva, J. S. da, et al. (2018). α- and β-AgVO3 polymorphs as photoluminescent materials: an example of temperature-driven synthesis. Ceramics International, 44( 6), 5939-5944. doi:10.1016/j.ceramint.2017.12.161
    • NLM

      Oliveira RC, Teixeira MM, Costa JPC, Penha M, Francisco EM, Silva JS da, Siu Li M, Longo E, Gracia L, Andrés J. α- and β-AgVO3 polymorphs as photoluminescent materials: an example of temperature-driven synthesis [Internet]. Ceramics International. 2018 ; 44( 6): 5939-5944.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.ceramint.2017.12.161
    • Vancouver

      Oliveira RC, Teixeira MM, Costa JPC, Penha M, Francisco EM, Silva JS da, Siu Li M, Longo E, Gracia L, Andrés J. α- and β-AgVO3 polymorphs as photoluminescent materials: an example of temperature-driven synthesis [Internet]. Ceramics International. 2018 ; 44( 6): 5939-5944.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.ceramint.2017.12.161
  • Fonte: Journal of Solid State Chemistry. Unidade: IFSC

    Assuntos: FOTOLUMINESCÊNCIA, ESTRUTURA ELETRÔNICA, HIDROXIAPATITA

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      MACHADO, Thales R. et al. A novel approach to obtain highly intense self-activated photoluminescence emissions in hydroxyapatite nanoparticles. Journal of Solid State Chemistry, v. 249, p. 64-66, 2017Tradução . . Disponível em: https://doi.org/10.1016/j.jssc.2016.12.018. Acesso em: 04 nov. 2025.
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      Machado, T. R., Sczancoski, J. C., Beltrán-Mir, H., Nogueira, I. C., Siu Li, M., Andrés, J., et al. (2017). A novel approach to obtain highly intense self-activated photoluminescence emissions in hydroxyapatite nanoparticles. Journal of Solid State Chemistry, 249, 64-66. doi:10.1016/j.jssc.2016.12.018
    • NLM

      Machado TR, Sczancoski JC, Beltrán-Mir H, Nogueira IC, Siu Li M, Andrés J, Cordoncillo E, Longo E. A novel approach to obtain highly intense self-activated photoluminescence emissions in hydroxyapatite nanoparticles [Internet]. Journal of Solid State Chemistry. 2017 ; 249 64-66.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.jssc.2016.12.018
    • Vancouver

      Machado TR, Sczancoski JC, Beltrán-Mir H, Nogueira IC, Siu Li M, Andrés J, Cordoncillo E, Longo E. A novel approach to obtain highly intense self-activated photoluminescence emissions in hydroxyapatite nanoparticles [Internet]. Journal of Solid State Chemistry. 2017 ; 249 64-66.[citado 2025 nov. 04 ] Available from: https://doi.org/10.1016/j.jssc.2016.12.018

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