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Filtros : "IQSC" "HAIDUKE, ROBERTO LUIZ ANDRADE" Limpar

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  • Artigo de periodico

    A charge−charge flux−dipole flux analysis of simple molecular 2 systems with halogen bonds (2024)

    Martins Filho, Paulo Eduardo Cavalcanti ; Haiduke, Roberto Luiz Andrade

    Fonte: The Journal of Physical Chemistry Part A. Unidade: IQSC

    Assuntos: FÍSICO-QUÍMICA, MOLÉCULA, HALOGÊNIOS

    Disponível em 27/03/2025Acesso à fonteDOIComo citar
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    • ABNT

      MARTINS FILHO, Paulo Eduardo Cavalcanti e HAIDUKE, Roberto Luiz Andrade. A charge−charge flux−dipole flux analysis of simple molecular 2 systems with halogen bonds. The Journal of Physical Chemistry Part A, 2024Tradução . . Disponível em: https://pubs.acs.org/doi/epdf/10.1021/acs.jpca.3c08229. Acesso em: 18 abr. 2024.

    • APA

      Martins Filho, P. E. C., & Haiduke, R. L. A. (2024). A charge−charge flux−dipole flux analysis of simple molecular 2 systems with halogen bonds. The Journal of Physical Chemistry Part A. doi:10.1021/acs.jpca.3c08229

    • NLM

      Martins Filho PEC, Haiduke RLA. A charge−charge flux−dipole flux analysis of simple molecular 2 systems with halogen bonds [Internet]. The Journal of Physical Chemistry Part A. 2024 ;[citado 2024 abr. 18 ] Available from: https://pubs.acs.org/doi/epdf/10.1021/acs.jpca.3c08229

    • Vancouver

      Martins Filho PEC, Haiduke RLA. A charge−charge flux−dipole flux analysis of simple molecular 2 systems with halogen bonds [Internet]. The Journal of Physical Chemistry Part A. 2024 ;[citado 2024 abr. 18 ] Available from: https://pubs.acs.org/doi/epdf/10.1021/acs.jpca.3c08229

  • Artigo de periodico

    Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra (2024)

    Steffler, Fernando ; Haiduke, Roberto Luiz Andrade

    Fonte: Journal of Cluster Science. Unidade: IQSC

    Assunto: QUÍMICA TEÓRICA

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      STEFFLER, Fernando e HAIDUKE, Roberto Luiz Andrade. Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra. Journal of Cluster Science, v. 35, p. 359–370, 2024Tradução . . Disponível em: https://doi.org/10.1007/s10876-023-02484-x. Acesso em: 18 abr. 2024.

    • APA

      Steffler, F., & Haiduke, R. L. A. (2024). Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra. Journal of Cluster Science, 35, 359–370. doi:10.1007/s10876-023-02484-x

    • NLM

      Steffler F, Haiduke RLA. Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra [Internet]. Journal of Cluster Science. 2024 ;35 359–370.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1007/s10876-023-02484-x

    • Vancouver

      Steffler F, Haiduke RLA. Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra [Internet]. Journal of Cluster Science. 2024 ;35 359–370.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1007/s10876-023-02484-x

  • 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

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

    Assuntos: ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA

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      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: 18 abr. 2024.

    • 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 2024 abr. 18 ] 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 2024 abr. 18 ] 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

    Fonte: Journal of Computational Chemistry. Unidade: IQSC

    Assuntos: ESTRUTURA ELETRÔNICA, CÉSIO

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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 cesium through radon. Journal of Computational Chemistry, v. 44, p. 2478–2485, 2023Tradução . . Disponível em: https://doi.org/10.1002/jcc.27212. Acesso em: 18 abr. 2024.

    • 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 2024 abr. 18 ] 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 2024 abr. 18 ] Available from: https://doi.org/10.1002/jcc.27212

  • Artigo de periodico

    Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters (2023)

    Angelotti, Wagner F.D.; Haiduke, Roberto Luiz Andrade ; Silva, Alberico Borges Ferreira da

    Fonte: Chemical Physics. Unidade: IQSC

    Assuntos: METAIS ALCALINOS, QUÍMICA TEÓRICA

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      ANGELOTTI, Wagner F.D. e HAIDUKE, Roberto Luiz Andrade e SILVA, Alberico Borges Ferreira da. Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters. Chemical Physics, v. 565, p. 111767, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.chemphys.2022.111767. Acesso em: 18 abr. 2024.

    • APA

      Angelotti, W. F. D., Haiduke, R. L. A., & Silva, A. B. F. da. (2023). Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters. Chemical Physics, 565, 111767. doi:10.1016/j.chemphys.2022.111767

    • NLM

      Angelotti WFD, Haiduke RLA, Silva ABF da. Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters [Internet]. Chemical Physics. 2023 ;565 111767.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1016/j.chemphys.2022.111767

    • Vancouver

      Angelotti WFD, Haiduke RLA, Silva ABF da. Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters [Internet]. Chemical Physics. 2023 ;565 111767.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1016/j.chemphys.2022.111767

  • Artigo de periodico

    The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions (2022)

    Macedo, Gabriel Kossaka; Haiduke, Roberto Luiz Andrade

    Fonte: Journal of Computational Chemistry. Unidade: IQSC

    Assuntos: QUÍMICA TEÓRICA, QUÍMICA QUÂNTICA, REAÇÕES QUÍMICAS

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      MACEDO, Gabriel Kossaka e HAIDUKE, Roberto Luiz Andrade. The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions. Journal of Computational Chemistry, p. 1-9, 2022Tradução . . Disponível em: https://doi.org/10.1002/jcc.26985. Acesso em: 18 abr. 2024.

    • APA

      Macedo, G. K., & Haiduke, R. L. A. (2022). The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions. Journal of Computational Chemistry, 1-9. doi:10.1002/jcc.26985

    • NLM

      Macedo GK, Haiduke RLA. The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions [Internet]. Journal of Computational Chemistry. 2022 ;1-9.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1002/jcc.26985

    • Vancouver

      Macedo GK, Haiduke RLA. The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions [Internet]. Journal of Computational Chemistry. 2022 ;1-9.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1002/jcc.26985

  • 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

    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: 18 abr. 2024.

    • 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 2024 abr. 18 ] 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 2024 abr. 18 ] Available from: https://doi.org/10.1007/s00894-022-05207-7

  • Artigo de periodico

    Successive protonation of Lindqvist hexaniobate, [Nb6O19] 8: electronic properties and structural distortions (2022)

    Steffler, Fernando ; Haiduke, Roberto Luiz Andrade

    Fonte: Physical Chemistry Chemical Physics. Unidade: IQSC

    Assuntos: FÍSICO-QUÍMICA, QUÍMICA INORGÂNICA

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      STEFFLER, Fernando e HAIDUKE, Roberto Luiz Andrade. Successive protonation of Lindqvist hexaniobate, [Nb6O19] 8: electronic properties and structural distortions. Physical Chemistry Chemical Physics, v. 24, p. 13083-13093, 2022Tradução . . Disponível em: https://doi.org/10.1039/d2cp00607c. Acesso em: 18 abr. 2024.

    • APA

      Steffler, F., & Haiduke, R. L. A. (2022). Successive protonation of Lindqvist hexaniobate, [Nb6O19] 8: electronic properties and structural distortions. Physical Chemistry Chemical Physics, 24, 13083-13093. doi:10.1039/d2cp00607c

    • NLM

      Steffler F, Haiduke RLA. Successive protonation of Lindqvist hexaniobate, [Nb6O19] 8: electronic properties and structural distortions [Internet]. Physical Chemistry Chemical Physics. 2022 ; 24 13083-13093.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1039/d2cp00607c

    • Vancouver

      Steffler F, Haiduke RLA. Successive protonation of Lindqvist hexaniobate, [Nb6O19] 8: electronic properties and structural distortions [Internet]. Physical Chemistry Chemical Physics. 2022 ; 24 13083-13093.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1039/d2cp00607c

  • 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

    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: 18 abr. 2024.

    • 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 2024 abr. 18 ] 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 2024 abr. 18 ] Available from: https://doi.org/10.1002/ejic.202200525

  • Artigo de periodico

    Sustainable synthesis of benzylidenemalononitrile compounds under microwave irradiation (2022)

    Jimenez, David Esteban Quintero ; Zanin, Lucas Lima ; Ferreira, Irlon Maciel ; Deflon, Victor Marcelo ; Diniz, Luan F. ; Ellena, Javier ; Haiduke, Roberto Luiz Andrade ; Porto, Andre Luiz Meleiro

    Fonte: Current Organic Chemistry. Unidades: IQSC, IFSC

    Assuntos: DIFRAÇÃO POR RAIOS X, FOTOQUÍMICA, QUÍMICA VERDE

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      JIMENEZ, David Esteban Quintero et al. Sustainable synthesis of benzylidenemalononitrile compounds under microwave irradiation. Current Organic Chemistry, v. 26, n. 16, p. 1552-1564 + supplementary material, 2022Tradução . . Disponível em: https://doi.org/10.2174/1385272827666221125091631. Acesso em: 18 abr. 2024.

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      Jimenez, D. E. Q., Zanin, L. L., Ferreira, I. M., Deflon, V. M., Diniz, L. F., Ellena, J., et al. (2022). Sustainable synthesis of benzylidenemalononitrile compounds under microwave irradiation. Current Organic Chemistry, 26( 16), 1552-1564 + supplementary material. doi:10.2174/1385272827666221125091631

    • NLM

      Jimenez DEQ, Zanin LL, Ferreira IM, Deflon VM, Diniz LF, Ellena J, Haiduke RLA, Porto ALM. Sustainable synthesis of benzylidenemalononitrile compounds under microwave irradiation [Internet]. Current Organic Chemistry. 2022 ; 26( 16): 1552-1564 + supplementary material.[citado 2024 abr. 18 ] Available from: https://doi.org/10.2174/1385272827666221125091631

    • Vancouver

      Jimenez DEQ, Zanin LL, Ferreira IM, Deflon VM, Diniz LF, Ellena J, Haiduke RLA, Porto ALM. Sustainable synthesis of benzylidenemalononitrile compounds under microwave irradiation [Internet]. Current Organic Chemistry. 2022 ; 26( 16): 1552-1564 + supplementary material.[citado 2024 abr. 18 ] Available from: https://doi.org/10.2174/1385272827666221125091631

  • 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

    Fonte: Journal of Computational Chemistry. Unidade: IQSC

    Assuntos: 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: 18 abr. 2024.

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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 2024 abr. 18 ] 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 2024 abr. 18 ] Available from: https://doi.org/10.1002/jcc.26990

  • Artigo de periodico

    Chemical kinetic properties of HNgF→HF+Ng (Ng=Ar, Kr, Xe, and Rn) reactions:: an example of fortuitous cancelling of relevant relativistic effects (2022)

    Santiago, Regis Tadeu ; Haiduke, Roberto Luiz Andrade

    Fonte: Journal of Molecular Structure. Unidade: IQSC

    Assuntos: CINÉTICA QUÍMICA, GASES NOBRES

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      SANTIAGO, Regis Tadeu e HAIDUKE, Roberto Luiz Andrade. Chemical kinetic properties of HNgF→HF+Ng (Ng=Ar, Kr, Xe, and Rn) reactions:: an example of fortuitous cancelling of relevant relativistic effects. Journal of Molecular Structure, v. 1249, p. 131572, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.131572. Acesso em: 18 abr. 2024.

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      Santiago, R. T., & Haiduke, R. L. A. (2022). Chemical kinetic properties of HNgF→HF+Ng (Ng=Ar, Kr, Xe, and Rn) reactions:: an example of fortuitous cancelling of relevant relativistic effects. Journal of Molecular Structure, 1249, 131572. doi:10.1016/j.molstruc.2021.131572

    • NLM

      Santiago RT, Haiduke RLA. Chemical kinetic properties of HNgF→HF+Ng (Ng=Ar, Kr, Xe, and Rn) reactions:: an example of fortuitous cancelling of relevant relativistic effects [Internet]. Journal of Molecular Structure. 2022 ; 1249 131572.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131572

    • Vancouver

      Santiago RT, Haiduke RLA. Chemical kinetic properties of HNgF→HF+Ng (Ng=Ar, Kr, Xe, and Rn) reactions:: an example of fortuitous cancelling of relevant relativistic effects [Internet]. Journal of Molecular Structure. 2022 ; 1249 131572.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131572

  • Artigo de periodico

    Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes (2021)

    Mendes, Rodrigo Araujo ; Haiduke, Roberto Luiz Andrade

    Fonte: Theoretical Chemistry Accounts: theory, computation and modeling. Unidade: IQSC

    Assunto: METAIS

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      MENDES, Rodrigo Araujo e HAIDUKE, Roberto Luiz Andrade. Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes. Theoretical Chemistry Accounts: theory, computation and modeling, p. 140-146, 2021Tradução . . Disponível em: https://doi.org/10.1007/s00214-021-02844-8. Acesso em: 18 abr. 2024.

    • APA

      Mendes, R. A., & Haiduke, R. L. A. (2021). Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes. Theoretical Chemistry Accounts: theory, computation and modeling, 140-146. doi:10.1007/s00214-021-02844-8

    • NLM

      Mendes RA, Haiduke RLA. Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes [Internet]. Theoretical Chemistry Accounts: theory, computation and modeling. 2021 ;140-146.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1007/s00214-021-02844-8

    • Vancouver

      Mendes RA, Haiduke RLA. Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes [Internet]. Theoretical Chemistry Accounts: theory, computation and modeling. 2021 ;140-146.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1007/s00214-021-02844-8

  • Artigo de periodico

    The Devil’s Triangle of Kohn–Sham density functional theory and excited states (2021)

    Mendes, Rodrigo Araujo ; Haiduke, Roberto Luiz Andrade ; Bartlett, Rodney J

    Fonte: The Journal of Chemical Physics. Unidade: IQSC

    Assunto: QUÍMICA QUÂNTICA

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      MENDES, Rodrigo Araujo e HAIDUKE, Roberto Luiz Andrade e BARTLETT, Rodney J. The Devil’s Triangle of Kohn–Sham density functional theory and excited states. The Journal of Chemical Physics, v. 154, p. 074106, 2021Tradução . . Disponível em: https://doi.org/10.1063/5.0035446. Acesso em: 18 abr. 2024.

    • APA

      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

    • NLM

      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.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1063/5.0035446

    • Vancouver

      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.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1063/5.0035446

  • Artigo de periodico

    Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-) (2021)

    Steffler, Fernando ; Haiduke, Roberto Luiz Andrade

    Fonte: Journal of Molecular Structure. Unidade: IQSC

    Assunto: QUÍMICA TEÓRICA

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      STEFFLER, Fernando e HAIDUKE, Roberto Luiz Andrade. Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-). Journal of Molecular Structure, v. 1246, p. 131156, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2021.131156. Acesso em: 18 abr. 2024.

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      Steffler, F., & Haiduke, R. L. A. (2021). Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-). Journal of Molecular Structure, 1246, 131156. doi:10.1016/j.molstruc.2021.131156

    • NLM

      Steffler F, Haiduke RLA. Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-) [Internet]. Journal of Molecular Structure. 2021 ; 1246 131156.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131156

    • Vancouver

      Steffler F, Haiduke RLA. Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-) [Internet]. Journal of Molecular Structure. 2021 ; 1246 131156.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1016/j.molstruc.2021.131156

  • Artigo de periodico

    Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions (2021)

    Silva, Natieli Alves da ; Bruns, Edward Roy

    Fonte: Journal of Physical Organic Chemistry. Unidade: IQSC

    Assuntos: ENERGIA, CINÉTICA

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      SILVA, Natieli Alves da e BRUNS, Edward Roy. Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions. Journal of Physical Organic Chemistry, 2021Tradução . . Disponível em: https://doi.org/10.1002/poc.4252. Acesso em: 18 abr. 2024.

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      Silva, N. A. da, & Bruns, E. R. (2021). Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions. Journal of Physical Organic Chemistry. doi:10.1002/poc.4252

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      Silva NA da, Bruns ER. Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions [Internet]. Journal of Physical Organic Chemistry. 2021 ;[citado 2024 abr. 18 ] Available from: https://doi.org/10.1002/poc.4252

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      Silva NA da, Bruns ER. Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions [Internet]. Journal of Physical Organic Chemistry. 2021 ;[citado 2024 abr. 18 ] Available from: https://doi.org/10.1002/poc.4252

  • Artigo de periodico

    The relativistic effects on the methane activation by gold(I) cations (2021)

    Santiago, Regis Tadeu ; Vichietti, Rafael M.; Machado, Francisco B. C.; Haiduke, Roberto Luiz Andrade

    Fonte: The Journal of Chemical Physics. Unidade: IQSC

    Assuntos: METANO, OURO

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      SANTIAGO, Regis Tadeu et al. The relativistic effects on the methane activation by gold(I) cations. The Journal of Chemical Physics, v. 154, p. 244113, 2021Tradução . . Disponível em: https://doi.org/10.1063/5.0053881. Acesso em: 18 abr. 2024.

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      Santiago, R. T., Vichietti, R. M., Machado, F. B. C., & Haiduke, R. L. A. (2021). The relativistic effects on the methane activation by gold(I) cations. The Journal of Chemical Physics, 154, 244113. doi:10.1063/5.0053881

    • NLM

      Santiago RT, Vichietti RM, Machado FBC, Haiduke RLA. The relativistic effects on the methane activation by gold(I) cations [Internet]. The Journal of Chemical Physics. 2021 ;154 244113.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1063/5.0053881

    • Vancouver

      Santiago RT, Vichietti RM, Machado FBC, Haiduke RLA. The relativistic effects on the methane activation by gold(I) cations [Internet]. The Journal of Chemical Physics. 2021 ;154 244113.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1063/5.0053881

  • Artigo de periodico

    A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives (2020)

    Macedo, Gabriel Kossaka; Haiduke, Roberto Luiz Andrade

    Fonte: ACS Omega. Unidade: IQSC

    Assuntos: QUÍMICA QUÂNTICA, MOLÉCULA, ÁTOMOS

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      MACEDO, Gabriel Kossaka e HAIDUKE, Roberto Luiz Andrade. A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives. ACS Omega, v. 5, p. 9041−9045 April 9, 2020Tradução . . Disponível em: https://doi.org/10.1021/acsomega.0c01081. Acesso em: 18 abr. 2024.

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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

    • NLM

      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.[citado 2024 abr. 18 ] Available from: https://doi.org/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.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1021/acsomega.0c01081

  • Artigo de periodico

    Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature (2020)

    Nuñez-Reyes, Dianailys; Hickson, Kevin M.; Loison, Jean-Christophe; Spada, Rene Felipe Keidel ; Vichietti, Rafael M ; Machado, Francisco Bolivar Correto ; Haiduke, Roberto Luiz Andrade

    Fonte: Journal of Physical Chemistry A. Unidade: IQSC

    Assuntos: AMINOÁCIDOS, RESÍDUOS

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      NUÑEZ-REYES, Dianailys et al. Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature. Journal of Physical Chemistry A, v. 124, n. 51, p. 10717–10725, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jpca.0c08070. Acesso em: 18 abr. 2024.

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      Nuñez-Reyes, D., Hickson, K. M., Loison, J. -C., Spada, R. F. K., Vichietti, R. M., Machado, F. B. C., & Haiduke, R. L. A. (2020). Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature. Journal of Physical Chemistry A, 124( 51), 10717–10725. doi:10.1021/acs.jpca.0c08070

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      Nuñez-Reyes D, Hickson KM, Loison J-C, Spada RFK, Vichietti RM, Machado FBC, Haiduke RLA. Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature [Internet]. Journal of Physical Chemistry A. 2020 ; 124( 51): 10717–10725.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1021/acs.jpca.0c08070

    • Vancouver

      Nuñez-Reyes D, Hickson KM, Loison J-C, Spada RFK, Vichietti RM, Machado FBC, Haiduke RLA. Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature [Internet]. Journal of Physical Chemistry A. 2020 ; 124( 51): 10717–10725.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1021/acs.jpca.0c08070

  • Artigo de periodico

    Determination of molecular properties for moscovium halides (McF and McCl) (2020)

    Santiago, Regis Tadeu ; Haiduke, Roberto Luiz Andrade

    Fonte: Theoretical Chemistry Accounts. Unidade: IQSC

    Assuntos: QUÍMICA QUÂNTICA, ESPECTROSCOPIA

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      SANTIAGO, Regis Tadeu e HAIDUKE, Roberto Luiz Andrade. Determination of molecular properties for moscovium halides (McF and McCl). Theoretical Chemistry Accounts, v. 139, p. 1-4, 2020Tradução . . Disponível em: https://doi.org/10.1007/s00214-020-2573-4. Acesso em: 18 abr. 2024.

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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

    • NLM

      Santiago RT, Haiduke RLA. Determination of molecular properties for moscovium halides (McF and McCl) [Internet]. Theoretical Chemistry Accounts. 2020 ; 139 1-4.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1007/s00214-020-2573-4

    • Vancouver

      Santiago RT, Haiduke RLA. Determination of molecular properties for moscovium halides (McF and McCl) [Internet]. Theoretical Chemistry Accounts. 2020 ; 139 1-4.[citado 2024 abr. 18 ] Available from: https://doi.org/10.1007/s00214-020-2573-4

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