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  • Artigo de periodico

    Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations (2026)

    Macêdo, Roberta R.; Miranda, Victor M ; Costa, Tássia S. R. da ; Teixeira, Renata M.S.; Silva, Samuel de Souza e; Machado, Antônio E. H. ; Oliveira, Guedmiller Souza de ; Araujo, Diesley Martins da Silva ; Deflon, Victor Marcelo ; Maia, Pedro Ivo da Silva ; Yoneyama, Kelly A.G.; Von Poelhsitz, Gustavo

    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: 25 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. 25 ] 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. 25 ] Available from: https://doi.org/10.1016/j.molstruc.2025.144215

  • Trabalho de evento-resumo

    Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2 (2025)

    Haiduke, Roberto Luiz Andrade

    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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    • ABNT

      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: 25 nov. 2025.

    • APA

      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. 25 ] 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. 25 ] Available from: https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf
    GDS 04. Quality educationGDS 07. Affordable and clean energyGDS 09. Industry, innovation and infrastructure

  • Artigo de periodico

    Interplay between optical and electronic characteristics of castor oil-derived hybrid polymers (2025)

    Garcia, Francis Dayan Rivas ; Nieto, Edgar F. Pinzón; Onishi, Bruno Seiki Domingos ; Santos, Ricardo Bortoletto ; Freitas, Beatriz Damasio de ; Santos, Adriano dos; Manzani, Danilo ; Bueno, Paulo Roberto; Ribeiro, Sidney José Lima

    Source: ACS Applied Electronic Materials. Unidade: IQSC

    Subjects: POLÍMEROS (QUÍMICA ORGÂNICA), ESTRUTURA ELETRÔNICA

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    • ABNT

      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: 25 nov. 2025.

    • APA

      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. 25 ] 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. 25 ] Available from: https://doi.org/10.1021/acsaelm.5c00826

  • Artigo de periodico

    Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study (2024)

    Sousa, O M ; Assali, Lucy Vitoria Credidio ; Lalic, M V; Araujo, C M ; Eriksson, O ; Petrilli, Helena Maria ; Klautau, A B

    Source: Journal of Physics: Energy. Unidade: IF

    Assunto: ESTRUTURA ELETRÔNICA

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    • ABNT

      SOUSA, O M et al. Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study. Journal of Physics: Energy, p. 025025/1-025025/13, 2024Tradução . . Disponível em: https://doi.org/10.1088/2515-7655/ad39dc. Acesso em: 25 nov. 2025.

    • APA

      Sousa, O. M., Assali, L. V. C., Lalic, M. V., Araujo, C. M., Eriksson, O., Petrilli, H. M., & Klautau, A. B. (2024). Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study. Journal of Physics: Energy, 025025/1-025025/13. doi:10.1088/2515-7655/ad39dc

    • NLM

      Sousa OM, Assali LVC, Lalic MV, Araujo CM, Eriksson O, Petrilli HM, Klautau AB. Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study [Internet]. Journal of Physics: Energy. 2024 ; 025025/1-025025/13.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1088/2515-7655/ad39dc

    • Vancouver

      Sousa OM, Assali LVC, Lalic MV, Araujo CM, Eriksson O, Petrilli HM, Klautau AB. Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study [Internet]. Journal of Physics: Energy. 2024 ; 025025/1-025025/13.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1088/2515-7655/ad39dc

  • Artigo de periodico

    Role of the solvent and intramolecular hydrogen bonds in the antioxidative mechanism of prenylisoflavone from leaves of vatairea guianensis (2023)

    Fonseca, Savio; Santos, Neidy S. S. dos; Torres, Alberto Martinez ; Siqueira, Marcelo; Cunha, Antonio da; Manzoni, Vinicius; Provasi, Patricio F.; Gester, Rodrigo do Monte ; Canuto, Sylvio Roberto Accioly

    Source: The Journal of Physical Chemistry A. Unidade: IF

    Subjects: ESTRUTURA ELETRÔNICA, FÍSICA MOLECULAR

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    • ABNT

      FONSECA, Savio et al. Role of the solvent and intramolecular hydrogen bonds in the antioxidative mechanism of prenylisoflavone from leaves of vatairea guianensis. The Journal of Physical Chemistry A, v. 127, n. 51, p. 10807-10816, 2023Tradução . . Disponível em: https://doi.org/10.1021/acs.jpca.3c05725. Acesso em: 25 nov. 2025.

    • APA

      Fonseca, S., Santos, N. S. S. dos, Torres, A. M., Siqueira, M., Cunha, A. da, Manzoni, V., et al. (2023). Role of the solvent and intramolecular hydrogen bonds in the antioxidative mechanism of prenylisoflavone from leaves of vatairea guianensis. The Journal of Physical Chemistry A, 127( 51), 10807-10816. doi:10.1021/acs.jpca.3c05725

    • NLM

      Fonseca S, Santos NSS dos, Torres AM, Siqueira M, Cunha A da, Manzoni V, Provasi PF, Gester R do M, Canuto SRA. Role of the solvent and intramolecular hydrogen bonds in the antioxidative mechanism of prenylisoflavone from leaves of vatairea guianensis [Internet]. The Journal of Physical Chemistry A. 2023 ; 127( 51): 10807-10816.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1021/acs.jpca.3c05725

    • Vancouver

      Fonseca S, Santos NSS dos, Torres AM, Siqueira M, Cunha A da, Manzoni V, Provasi PF, Gester R do M, Canuto SRA. Role of the solvent and intramolecular hydrogen bonds in the antioxidative mechanism of prenylisoflavone from leaves of vatairea guianensis [Internet]. The Journal of Physical Chemistry A. 2023 ; 127( 51): 10807-10816.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1021/acs.jpca.3c05725

  • Artigo de periodico

    Two-dimensional ferromagnetic extension of a topological insulator (2023)

    Kagerer, Philipp ; Morelhão, Sérgio Luiz

    Source: Physical Review Research. Unidade: IF

    Subjects: MATERIAIS, MATERIAIS MAGNÉTICOS, ESTRUTURA ELETRÔNICA, FERROMAGNETISMO, MEDIDA DE LEBESGUE

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    • ABNT

      KAGERER, Philipp e MORELHÃO, Sérgio Luiz. Two-dimensional ferromagnetic extension of a topological insulator. Physical Review Research, v. 5, n. 2, 2023Tradução . . Disponível em: https://doi.org/10.1103/PhysRevResearch.5.L022019. Acesso em: 25 nov. 2025.

    • APA

      Kagerer, P., & Morelhão, S. L. (2023). Two-dimensional ferromagnetic extension of a topological insulator. Physical Review Research, 5( 2). doi:10.1103/PhysRevResearch.5.L022019

    • NLM

      Kagerer P, Morelhão SL. Two-dimensional ferromagnetic extension of a topological insulator [Internet]. Physical Review Research. 2023 ; 5( 2):[citado 2025 nov. 25 ] Available from: https://doi.org/10.1103/PhysRevResearch.5.L022019

    • Vancouver

      Kagerer P, Morelhão SL. Two-dimensional ferromagnetic extension of a topological insulator [Internet]. Physical Review Research. 2023 ; 5( 2):[citado 2025 nov. 25 ] Available from: https://doi.org/10.1103/PhysRevResearch.5.L022019

  • Artigo de periodico

    An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors (2023)

    Mendes, Rodrigo Araujo ; Mata, V.A.S. da; Haiduke, Roberto Luiz Andrade

    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: 25 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. 25 ] 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. 25 ] Available from: https://doi.org/10.1016/j.jphotochem.2023.114738

  • Artigo de periodico

    Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon (2023)

    Gusmão, Eriosvaldo Florentino ; Haiduke, Roberto Luiz Andrade

    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: 25 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. 25 ] 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. 25 ] Available from: https://doi.org/10.1002/jcc.27212

  • Artigo de periodico

    Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study (2023)

    Sousa, O M ; Sorgenfrei, F.; Assali, Lucy Vitoria Credidio ; Lalic, Milan V.; Klautau, A. B.; Thunström, P.; Araujo, C.M.; Eriksson, O.; Petrilli, Helena Maria

    Source: Journal of Physics and Chemistry of Solids. Unidade: IF

    Subjects: FÍSICA DA MATÉRIA CONDENSADA, FÍSICO-QUÍMICA, ESTRUTURA ELETRÔNICA, SISTEMAS NANOELETROMECÂNICOS

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    • ABNT

      SOUSA, O M et al. Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study. Journal of Physics and Chemistry of Solids, v. 175, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.jpcs.2022.111198. Acesso em: 25 nov. 2025.

    • APA

      Sousa, O. M., Sorgenfrei, F., Assali, L. V. C., Lalic, M. V., Klautau, A. B., Thunström, P., et al. (2023). Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study. Journal of Physics and Chemistry of Solids, 175. doi:10.1016/j.jpcs.2022.111198

    • NLM

      Sousa OM, Sorgenfrei F, Assali LVC, Lalic MV, Klautau AB, Thunström P, Araujo CM, Eriksson O, Petrilli HM. Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study [Internet]. Journal of Physics and Chemistry of Solids. 2023 ; 175[citado 2025 nov. 25 ] Available from: https://doi.org/10.1016/j.jpcs.2022.111198

    • Vancouver

      Sousa OM, Sorgenfrei F, Assali LVC, Lalic MV, Klautau AB, Thunström P, Araujo CM, Eriksson O, Petrilli HM. Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study [Internet]. Journal of Physics and Chemistry of Solids. 2023 ; 175[citado 2025 nov. 25 ] Available from: https://doi.org/10.1016/j.jpcs.2022.111198

  • Artigo de periodico

    Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment (2022)

    Vichietti, Rafael M.; Spada, Rene F. K.; Machado, Francisco B. C.; Haiduke, Roberto Luiz Andrade

    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: 25 nov. 2025.

    • APA

      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. 25 ] 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. 25 ] Available from: https://doi.org/10.1007/s00894-022-05207-7

  • Artigo de periodico

    Thermodynamic and optoelectronic properties of GaAsM (M Fe,Cu) ternary compounds via first principles (2022)

    Gonzales Ormeño, Pablo Guillermo ; Mendoza, Miguel A. ; Schön, Cláudio Geraldo

    Source: Materials Today Communications. Unidade: EP

    Subjects: ESTRUTURA ELETRÔNICA, ENERGIA TÉRMICA, ÓPTICA

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    • ABNT

      GONZALES ORMEÑO, Pablo Guillermo e MENDOZA, Miguel A. e SCHÖN, Cláudio Geraldo. Thermodynamic and optoelectronic properties of GaAsM (M Fe,Cu) ternary compounds via first principles. Materials Today Communications, v. 31, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.mtcomm.2022.103200. Acesso em: 25 nov. 2025.

    • APA

      Gonzales Ormeño, P. G., Mendoza, M. A., & Schön, C. G. (2022). Thermodynamic and optoelectronic properties of GaAsM (M Fe,Cu) ternary compounds via first principles. Materials Today Communications, 31. doi:10.1016/j.mtcomm.2022.103200

    • NLM

      Gonzales Ormeño PG, Mendoza MA, Schön CG. Thermodynamic and optoelectronic properties of GaAsM (M Fe,Cu) ternary compounds via first principles [Internet]. Materials Today Communications. 2022 ;31[citado 2025 nov. 25 ] Available from: https://doi.org/10.1016/j.mtcomm.2022.103200

    • Vancouver

      Gonzales Ormeño PG, Mendoza MA, Schön CG. Thermodynamic and optoelectronic properties of GaAsM (M Fe,Cu) ternary compounds via first principles [Internet]. Materials Today Communications. 2022 ;31[citado 2025 nov. 25 ] Available from: https://doi.org/10.1016/j.mtcomm.2022.103200

  • Artigo de periodico

    Orbital localization and the role of the Fe and As 4 p orbitals in BaFe 2 As 2 probed by XANES (2022)

    Figueiredo, Alvaro Godoy de ; Cantarino, Marli dos Reis ; Silva Neto ; Pakuszewski, K. R. ; Grossi, Rogério Murilo ; Christovam, D. S. ; Souza, Jean ; Piva, Mario Moda ; Freitas, G. S.; Pagliuso, P. G.; Adriano, C.; Garcia, Fernando Assis

    Source: Physical Review B. Unidades: IF, IQ

    Subjects: FÍSICO-QUÍMICA, FÍSICA MODERNA, ESPECTROSCOPIA DE RAIO X, ESTRUTURA ELETRÔNICA, QUÍMICA QUÂNTICA, SUPERCONDUTIVIDADE

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      FIGUEIREDO, Alvaro Godoy de et al. Orbital localization and the role of the Fe and As 4 p orbitals in BaFe 2 As 2 probed by XANES. Physical Review B, v. 105, n. 4, 2022Tradução . . Disponível em: https://doi.org/10.1103/PhysRevB.105.045130. Acesso em: 25 nov. 2025.

    • APA

      Figueiredo, A. G. de, Cantarino, M. dos R., Silva Neto,, Pakuszewski, K. R., Grossi, R. M., Christovam, D. S., et al. (2022). Orbital localization and the role of the Fe and As 4 p orbitals in BaFe 2 As 2 probed by XANES. Physical Review B, 105( 4). doi:10.1103/PhysRevB.105.045130

    • NLM

      Figueiredo AG de, Cantarino M dos R, Silva Neto, Pakuszewski KR, Grossi RM, Christovam DS, Souza J, Piva MM, Freitas GS, Pagliuso PG, Adriano C, Garcia FA. Orbital localization and the role of the Fe and As 4 p orbitals in BaFe 2 As 2 probed by XANES [Internet]. Physical Review B. 2022 ; 105( 4):[citado 2025 nov. 25 ] Available from: https://doi.org/10.1103/PhysRevB.105.045130

    • Vancouver

      Figueiredo AG de, Cantarino M dos R, Silva Neto, Pakuszewski KR, Grossi RM, Christovam DS, Souza J, Piva MM, Freitas GS, Pagliuso PG, Adriano C, Garcia FA. Orbital localization and the role of the Fe and As 4 p orbitals in BaFe 2 As 2 probed by XANES [Internet]. Physical Review B. 2022 ; 105( 4):[citado 2025 nov. 25 ] Available from: https://doi.org/10.1103/PhysRevB.105.045130

  • Artigo de periodico

    An Electronic Structure Study of the Conversion from 1,2-diphenylacetylene to (E)-1,2-diphenylethene Using a Bidentate Ru(II) - NC Catalyst (2022)

    Curichimba, Jeyson Esquivel; Haiduke, Roberto Luiz Andrade

    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: 25 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. 25 ] 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. 25 ] Available from: https://doi.org/10.1002/ejic.202200525

  • Artigo de periodico

    Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon (2022)

    Gusmão, Eriosvaldo Florentino ; Haiduke, Roberto Luiz Andrade

    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: 25 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. 25 ] 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. 25 ] Available from: https://doi.org/10.1002/jcc.26990

  • Artigo de periodico

    Strain engineering the topological type-II Dirac semimetal (2021)

    Ferreira, Pedro Pires ; Manesco, Antonio L R ; Dorini, Thiago Trevizam ; Correa, Lucas Eduardo ; Weber, Gabrielle ; Machado, Antonio Jefferson da Silva ; Eleno, Luiz Tadeu Fernandes

    Source: Physical review b. Unidade: EEL

    Subjects: ESTRUTURA ELETRÔNICA, MATÉRIA CONDENSADA, ELASTICIDADE

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      FERREIRA, Pedro Pires et al. Strain engineering the topological type-II Dirac semimetal. Physical review b, v. 103, n. art. 125134, p. 1-13, 2021Tradução . . Disponível em: https://doi.org/10.1103/PhysRevB.103.125134. Acesso em: 25 nov. 2025.

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      Ferreira, P. P., Manesco, A. L. R., Dorini, T. T., Correa, L. E., Weber, G., Machado, A. J. da S., & Eleno, L. T. F. (2021). Strain engineering the topological type-II Dirac semimetal. Physical review b, 103( art. 125134), 1-13. doi:10.1103/PhysRevB.103.125134

    • NLM

      Ferreira PP, Manesco ALR, Dorini TT, Correa LE, Weber G, Machado AJ da S, Eleno LTF. Strain engineering the topological type-II Dirac semimetal [Internet]. Physical review b. 2021 ;103( art. 125134): 1-13.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1103/PhysRevB.103.125134

    • Vancouver

      Ferreira PP, Manesco ALR, Dorini TT, Correa LE, Weber G, Machado AJ da S, Eleno LTF. Strain engineering the topological type-II Dirac semimetal [Internet]. Physical review b. 2021 ;103( art. 125134): 1-13.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1103/PhysRevB.103.125134

  • Artigo de periodico

    Strain engineering the topological type-II Dirac semimetal NiTe2 (2021)

    Ferreira, Pedro Nunes ; Manesco, Antonio L R ; Dorini, Thiago Trevizam ; Correa, Lucas Eduardo ; Weber, Gabrielle ; Machado, Antonio Jefferson da Silva ; Eleno, Luiz Tadeu Fernandes

    Source: Physical review B. Unidade: EEL

    Subjects: ELASTICIDADE DAS ESTRUTURAS, SUPERCONDUTIVIDADE, FÍSICA DA MATÉRIA CONDENSADA, ESTRUTURA ELETRÔNICA

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      FERREIRA, Pedro Nunes et al. Strain engineering the topological type-II Dirac semimetal NiTe2. Physical review B, v. 103, p. 1-13, 2021Tradução . . Disponível em: https://doi.org/10.1103/physrevb.103.125134. Acesso em: 25 nov. 2025.

    • APA

      Ferreira, P. N., Manesco, A. L. R., Dorini, T. T., Correa, L. E., Weber, G., Machado, A. J. da S., & Eleno, L. T. F. (2021). Strain engineering the topological type-II Dirac semimetal NiTe2. Physical review B, 103, 1-13. doi:10.1103/physrevb.103.125134

    • NLM

      Ferreira PN, Manesco ALR, Dorini TT, Correa LE, Weber G, Machado AJ da S, Eleno LTF. Strain engineering the topological type-II Dirac semimetal NiTe2 [Internet]. Physical review B. 2021 ;103 1-13.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1103/physrevb.103.125134

    • Vancouver

      Ferreira PN, Manesco ALR, Dorini TT, Correa LE, Weber G, Machado AJ da S, Eleno LTF. Strain engineering the topological type-II Dirac semimetal NiTe2 [Internet]. Physical review B. 2021 ;103 1-13.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1103/physrevb.103.125134

  • Artigo de periodico

    Mechanisms behind large Gilbert damping anisotropies (2021)

    Miranda, Ivan ; Klautau, Angela ; Bergman, A.; Thonig, D.; Petrilli, Helena Maria ; Eriksson, Olle

    Source: Physical Review B. Unidade: IF

    Subjects: FÍSICA DA MATÉRIA CONDENSADA, RESSONÂNCIA MAGNÉTICA, FERROMAGNETISMO, ESTRUTURA ELETRÔNICA

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      MIRANDA, Ivan et al. Mechanisms behind large Gilbert damping anisotropies. Physical Review B, v. 103, n. 22, 2021Tradução . . Disponível em: https://doi.org/10.1103/PhysRevB.103.L220405. Acesso em: 25 nov. 2025.

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      Miranda, I., Klautau, A., Bergman, A., Thonig, D., Petrilli, H. M., & Eriksson, O. (2021). Mechanisms behind large Gilbert damping anisotropies. Physical Review B, 103( 22). doi:10.1103/PhysRevB.103.L220405

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      Miranda I, Klautau A, Bergman A, Thonig D, Petrilli HM, Eriksson O. Mechanisms behind large Gilbert damping anisotropies [Internet]. Physical Review B. 2021 ; 103( 22):[citado 2025 nov. 25 ] Available from: https://doi.org/10.1103/PhysRevB.103.L220405

    • Vancouver

      Miranda I, Klautau A, Bergman A, Thonig D, Petrilli HM, Eriksson O. Mechanisms behind large Gilbert damping anisotropies [Internet]. Physical Review B. 2021 ; 103( 22):[citado 2025 nov. 25 ] Available from: https://doi.org/10.1103/PhysRevB.103.L220405

  • Artigo de periodico

    Anion states of halocamphor molecules: insights into chirally sensitive dissociative electron attachment (2021)

    Ruivo, Julio ; Kossoski, Fábris ; Varella, Marcio

    Source: Physical Chemistry Chemical Physics. Unidade: IF

    Subjects: FÍSICO-QUÍMICA, ESPALHAMENTO, DENSIDADE, ENERGIA, ESTRUTURA ELETRÔNICA

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      RUIVO, Julio e KOSSOSKI, Fábris e VARELLA, Marcio. Anion states of halocamphor molecules: insights into chirally sensitive dissociative electron attachment. Physical Chemistry Chemical Physics, v. 23, n. 32, p. 17616-17624, 2021Tradução . . Disponível em: https://doi.org/10.1039/D1CP02316K. Acesso em: 25 nov. 2025.

    • APA

      Ruivo, J., Kossoski, F., & Varella, M. (2021). Anion states of halocamphor molecules: insights into chirally sensitive dissociative electron attachment. Physical Chemistry Chemical Physics, 23( 32), 17616-17624. doi:10.1039/D1CP02316K

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      Ruivo J, Kossoski F, Varella M. Anion states of halocamphor molecules: insights into chirally sensitive dissociative electron attachment [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23( 32): 17616-17624.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1039/D1CP02316K

    • Vancouver

      Ruivo J, Kossoski F, Varella M. Anion states of halocamphor molecules: insights into chirally sensitive dissociative electron attachment [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23( 32): 17616-17624.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1039/D1CP02316K

  • Artigo de periodico

    Electronic Structure of Water from Koopmans-Compliant Functionals (2021)

    Almeida, James Moraes de ; Nguyen, Ngoc Linh; Colonna, Nicola ; Chen, Wei ; Miranda, Caetano Rodrigues ; Pasquarello, Alfredo ; Marzari, Nicola

    Source: Journal of Chemical Theory and Computation. Unidade: IF

    Subjects: MATERIAIS, FÍSICO-QUÍMICA, ESPECTROSCOPIA DA LUZ, ESTRUTURA ELETRÔNICA, ÁGUA

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      ALMEIDA, James Moraes de et al. Electronic Structure of Water from Koopmans-Compliant Functionals. Journal of Chemical Theory and Computation, v. 17, n. 7, p. 3923-3930, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00063. Acesso em: 25 nov. 2025.

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      Almeida, J. M. de, Nguyen, N. L., Colonna, N., Chen, W., Miranda, C. R., Pasquarello, A., & Marzari, N. (2021). Electronic Structure of Water from Koopmans-Compliant Functionals. Journal of Chemical Theory and Computation, 17( 7), 3923-3930. doi:10.1021/acs.jctc.1c00063

    • NLM

      Almeida JM de, Nguyen NL, Colonna N, Chen W, Miranda CR, Pasquarello A, Marzari N. Electronic Structure of Water from Koopmans-Compliant Functionals [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 7): 3923-3930.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1021/acs.jctc.1c00063

    • Vancouver

      Almeida JM de, Nguyen NL, Colonna N, Chen W, Miranda CR, Pasquarello A, Marzari N. Electronic Structure of Water from Koopmans-Compliant Functionals [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 7): 3923-3930.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1021/acs.jctc.1c00063

  • Artigo de periodico

    Permutationally restrained diabatization by machine intelligence (2021)

    Shu, Yinan; Varga, Zoltan; Oliveira Filho, Antonio Gustavo Sampaio de ; Truhlar, Donald G.

    Source: Journal of Chemical Theory and Computation. Unidade: FFCLRP

    Subjects: APRENDIZADO COMPUTACIONAL, ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA, ACOPLAGEM

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      SHU, Yinan et al. Permutationally restrained diabatization by machine intelligence. Journal of Chemical Theory and Computation, v. 17, n. 2, p. 1106-1116, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.0c01110. Acesso em: 25 nov. 2025.

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      Shu, Y., Varga, Z., Oliveira Filho, A. G. S. de, & Truhlar, D. G. (2021). Permutationally restrained diabatization by machine intelligence. Journal of Chemical Theory and Computation, 17( 2), 1106-1116. doi:10.1021/acs.jctc.0c01110

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      Shu Y, Varga Z, Oliveira Filho AGS de, Truhlar DG. Permutationally restrained diabatization by machine intelligence [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 2): 1106-1116.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1021/acs.jctc.0c01110

    • Vancouver

      Shu Y, Varga Z, Oliveira Filho AGS de, Truhlar DG. Permutationally restrained diabatization by machine intelligence [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 2): 1106-1116.[citado 2025 nov. 25 ] Available from: https://doi.org/10.1021/acs.jctc.0c01110

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