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Artigo de periodico
Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): temperature effects and O-vacancy formation (2024)
Mocelim, Maurício ; Santos, Mylena N ; Bittencourt, Albert F. B ; Lourenço, Tuanan da Costa ; Silva, Juarez Lopes Ferreira da
Fonte: The Journal of Chemical Physics. Unidade: IQSC
Assuntos: CATÁLISE, CATALISADORES, PROCESSOS QUÍMICOS, NANOPARTÍCULAS
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ABNT
MOCELIM, Maurício et al. Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): temperature effects and O-vacancy formation. The Journal of Chemical Physics, v. 160, 2024Tradução . . Disponível em: https://doi.org/10.1063/5.0196840. Acesso em: 14 out. 2024.
APA
Mocelim, M., Santos, M. N., Bittencourt, A. F. B., Lourenço, T. da C., & Silva, J. L. F. da. (2024). Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): temperature effects and O-vacancy formation. The Journal of Chemical Physics, 160. doi:10.1063/5.0196840
NLM
Mocelim M, Santos MN, Bittencourt AFB, Lourenço T da C, Silva JLF da. Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): temperature effects and O-vacancy formation [Internet]. The Journal of Chemical Physics. 2024 ; 160[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/5.0196840
Vancouver
Mocelim M, Santos MN, Bittencourt AFB, Lourenço T da C, Silva JLF da. Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): temperature effects and O-vacancy formation [Internet]. The Journal of Chemical Physics. 2024 ; 160[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/5.0196840
Artigo de periodico
Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation (2024)
Peraça, Carina S. T.; Bittencourt, Albert F. B ; Bezerra, Raquel C.; Silva, Juarez Lopes Ferreira da
Fonte: The Journal of Chemical Physics. Unidade: IQSC
Assuntos: CÉRIO, LANTÂNIO, METANO
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ABNT
PERAÇA, Carina S. T. et al. Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation. The Journal of Chemical Physics, v. 160, p. 244108-1, 2024Tradução . . Disponível em: https://doi.org/10.1063/5.0198986. Acesso em: 14 out. 2024.
APA
Peraça, C. S. T., Bittencourt, A. F. B., Bezerra, R. C., & Silva, J. L. F. da. (2024). Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation. The Journal of Chemical Physics, 160, 244108-1. doi:10.1063/5.0198986
NLM
Peraça CST, Bittencourt AFB, Bezerra RC, Silva JLF da. Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation [Internet]. The Journal of Chemical Physics. 2024 ;160 244108-1.[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/5.0198986
Vancouver
Peraça CST, Bittencourt AFB, Bezerra RC, Silva JLF da. Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation [Internet]. The Journal of Chemical Physics. 2024 ;160 244108-1.[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/5.0198986
Artigo de periodico
Computational screening of silver-based single-atom alloys catalysts for CO2 reduction (2024)
B. Neto, Marionir M. C.; Verga, Lucas Garcia ; Silva, Juarez Lopes Ferreira da ; Galvão, Breno R. L.
Fonte: The Journal of Chemical Physics. Unidade: IQSC
Assuntos: CATALISADORES, PRATA
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ABNT
B. NETO, Marionir M. C. et al. Computational screening of silver-based single-atom alloys catalysts for CO2 reduction. The Journal of Chemical Physics, v. 160, p. 094706, 2024Tradução . . Disponível em: https://doi.org/10.1063/5.0192055. Acesso em: 14 out. 2024.
APA
B. Neto, M. M. C., Verga, L. G., Silva, J. L. F. da, & Galvão, B. R. L. (2024). Computational screening of silver-based single-atom alloys catalysts for CO2 reduction. The Journal of Chemical Physics, 160, 094706. doi:10.1063/5.0192055
NLM
B. Neto MMC, Verga LG, Silva JLF da, Galvão BRL. Computational screening of silver-based single-atom alloys catalysts for CO2 reduction [Internet]. The Journal of Chemical Physics. 2024 ;160 094706.[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/5.0192055
Vancouver
B. Neto MMC, Verga LG, Silva JLF da, Galvão BRL. Computational screening of silver-based single-atom alloys catalysts for CO2 reduction [Internet]. The Journal of Chemical Physics. 2024 ;160 094706.[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/5.0192055
Artigo de periodico
Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters (2022)
Collacique, Matheus N; Restrepo, Vivianne k ; Silva, Juarez Lopes Ferreira da
Fonte: The Journal of Chemical Physics. Unidade: IQSC
Assuntos: CLUSTERS, ADSORÇÃO
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COLLACIQUE, Matheus N e RESTREPO, Vivianne k e SILVA, Juarez Lopes Ferreira da. Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters. The Journal of Chemical Physics, v. 156, p. 124106-1, 2022Tradução . . Disponível em: https://aip.scitation.org/doi/pdf/10.1063/5.0085364. Acesso em: 14 out. 2024.
APA
Collacique, M. N., Restrepo, V. k, & Silva, J. L. F. da. (2022). Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters. The Journal of Chemical Physics, 156, 124106-1. doi:10.1063/5.0085364
NLM
Collacique MN, Restrepo V k, Silva JLF da. Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters [Internet]. The Journal of Chemical Physics. 2022 ;156 124106-1.[citado 2024 out. 14 ] Available from: https://aip.scitation.org/doi/pdf/10.1063/5.0085364
Vancouver
Collacique MN, Restrepo V k, Silva JLF da. Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters [Internet]. The Journal of Chemical Physics. 2022 ;156 124106-1.[citado 2024 out. 14 ] Available from: https://aip.scitation.org/doi/pdf/10.1063/5.0085364
Artigo de periodico
Ab initio study of the adsorption properties of CO2 reduction intermediates: the effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface (2022)
Sousa, Rafael A. De; Ocampo-Restrepo, Vivianne K. ; Verga, Lucas Garcia ; Silva, Juarez Lopes Ferreira da
Fonte: The Journal of Chemical Physics. Unidade: IQSC
Assuntos: FÍSICO-QUÍMICA, ADSORÇÃO, REDUÇÃO, GÁS CARBÔNICO
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ABNT
SOUSA, Rafael A. De et al. Ab initio study of the adsorption properties of CO2 reduction intermediates: the effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface. The Journal of Chemical Physics, v. 156, p. 214106, 2022Tradução . . Disponível em: https://doi.org/10.1063/5.0091145. Acesso em: 14 out. 2024.
APA
Sousa, R. A. D., Ocampo-Restrepo, V. K., Verga, L. G., & Silva, J. L. F. da. (2022). Ab initio study of the adsorption properties of CO2 reduction intermediates: the effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface. The Journal of Chemical Physics, 156, 214106. doi:10.1063/5.0091145
NLM
Sousa RAD, Ocampo-Restrepo VK, Verga LG, Silva JLF da. Ab initio study of the adsorption properties of CO2 reduction intermediates: the effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface [Internet]. The Journal of Chemical Physics. 2022 ; 156 214106.[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/5.0091145
Vancouver
Sousa RAD, Ocampo-Restrepo VK, Verga LG, Silva JLF da. Ab initio study of the adsorption properties of CO2 reduction intermediates: the effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface [Internet]. The Journal of Chemical Physics. 2022 ; 156 214106.[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/5.0091145
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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ABNT
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: 14 out. 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 out. 14 ] 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 out. 14 ] Available from: https://doi.org/10.1063/5.0035446
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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ABNT
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: 14 out. 2024.
APA
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 out. 14 ] 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 out. 14 ] Available from: https://doi.org/10.1063/5.0053881
Artigo de periodico
Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties (2019)
Cezar, Henrique Musseli ; Rondina, Gustavo Garcia ; Silva, Juarez Lopes Ferreira da
Fonte: The Journal of Chemical Physics. Unidades: IQSC, IF
Assunto: TERMODINÂMICA
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CEZAR, Henrique Musseli e RONDINA, Gustavo Garcia e SILVA, Juarez Lopes Ferreira da. Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties. The Journal of Chemical Physics, v. 151, 2019Tradução . . Disponível em: https://doi.org/10.1063/1.5125689. Acesso em: 14 out. 2024.
APA
Cezar, H. M., Rondina, G. G., & Silva, J. L. F. da. (2019). Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties. The Journal of Chemical Physics, 151. doi:10.1063/1.5125689
NLM
Cezar HM, Rondina GG, Silva JLF da. Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties [Internet]. The Journal of Chemical Physics. 2019 ; 151[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.5125689
Vancouver
Cezar HM, Rondina GG, Silva JLF da. Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties [Internet]. The Journal of Chemical Physics. 2019 ; 151[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.5125689
Artigo de periodico
Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2 (2019)
Restrepo, Vivianne k ; Besse, Larissa Zibordi ; Silva, Juarez Lopes Ferreira da
Fonte: The Journal of Chemical Physics. Unidade: IQSC
Assuntos: CLUSTERS, MOLÉCULA
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ABNT
RESTREPO, Vivianne k e BESSE, Larissa Zibordi e SILVA, Juarez Lopes Ferreira da. Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2. The Journal of Chemical Physics, v. 151, 2019Tradução . . Disponível em: https://doi.org/10.1063/1.5125769. Acesso em: 14 out. 2024.
APA
Restrepo, V. k, Besse, L. Z., & Silva, J. L. F. da. (2019). Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2. The Journal of Chemical Physics, 151. doi:10.1063/1.5125769
NLM
Restrepo V k, Besse LZ, Silva JLF da. Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2 [Internet]. The Journal of Chemical Physics. 2019 ; 151[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.5125769
Vancouver
Restrepo V k, Besse LZ, Silva JLF da. Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2 [Internet]. The Journal of Chemical Physics. 2019 ; 151[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.5125769
Artigo de periodico
Accurate nuclear quadrupole moment of ruthenium from the molecular method (2019)
Gusmão, Eriosvaldo Florentino ; Santiago, Regis Tadeu ; Haiduke, Roberto Luiz Andrade
Fonte: The Journal of Chemical Physics. Unidade: IQSC
Assuntos: QUÍMICA TEÓRICA, RUTÊNIO
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ABNT
GUSMÃO, Eriosvaldo Florentino e SANTIAGO, Regis Tadeu e HAIDUKE, Roberto Luiz Andrade. Accurate nuclear quadrupole moment of ruthenium from the molecular method. The Journal of Chemical Physics, v. 151. 194306 (1-5), 2019Tradução . . Disponível em: https://doi.org/10.1063/1.5128655. Acesso em: 14 out. 2024.
APA
Gusmão, E. F., Santiago, R. T., & Haiduke, R. L. A. (2019). Accurate nuclear quadrupole moment of ruthenium from the molecular method. The Journal of Chemical Physics, 151. 194306 (1-5). doi:10.1063/1.5128655
NLM
Gusmão EF, Santiago RT, Haiduke RLA. Accurate nuclear quadrupole moment of ruthenium from the molecular method [Internet]. The Journal of Chemical Physics. 2019 ; 151. 194306 (1-5)[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.5128655
Vancouver
Gusmão EF, Santiago RT, Haiduke RLA. Accurate nuclear quadrupole moment of ruthenium from the molecular method [Internet]. The Journal of Chemical Physics. 2019 ; 151. 194306 (1-5)[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.5128655
Artigo de periodico
A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y–Tc and Pt (2016)
Batista, Krys E. A.; Piotrowski, Maurício Jeomar; Chaves, Anderson Silva; Silva, Juarez Lopes Ferreira da
Fonte: The Journal of Chemical Physics. Unidade: IQSC
Assuntos: ÁTOMOS, FÍSICA TEÓRICA
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ABNT
BATISTA, Krys E. A. et al. A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y–Tc and Pt. The Journal of Chemical Physics, v. 144, 2016Tradução . . Disponível em: https://doi.org/10.1063/1.4941295. Acesso em: 14 out. 2024.
APA
Batista, K. E. A., Piotrowski, M. J., Chaves, A. S., & Silva, J. L. F. da. (2016). A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y–Tc and Pt. The Journal of Chemical Physics, 144. doi:10.1063/1.4941295
NLM
Batista KEA, Piotrowski MJ, Chaves AS, Silva JLF da. A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y–Tc and Pt [Internet]. The Journal of Chemical Physics. 2016 ; 144[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.4941295
Vancouver
Batista KEA, Piotrowski MJ, Chaves AS, Silva JLF da. A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y–Tc and Pt [Internet]. The Journal of Chemical Physics. 2016 ; 144[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.4941295
Artigo de periodico
On alternative forms of the second order perturbation series for the coordinate or the momentum operators (1976)
Adler, R J; Trsic, Milan; Laidlaw, William G
Fonte: The Journal of Chemical Physics. Unidade: IQSC
Assunto: QUÍMICA
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ABNT
ADLER, R J e TRSIC, Milan e LAIDLAW, William G. On alternative forms of the second order perturbation series for the coordinate or the momentum operators. The Journal of Chemical Physics, v. 64, n. 11, p. 4802-4803, 1976Tradução . . Disponível em: https://doi.org/10.1063/1.432037. Acesso em: 14 out. 2024.
APA
Adler, R. J., Trsic, M., & Laidlaw, W. G. (1976). On alternative forms of the second order perturbation series for the coordinate or the momentum operators. The Journal of Chemical Physics, 64( 11), 4802-4803. doi:10.1063/1.432037
NLM
Adler RJ, Trsic M, Laidlaw WG. On alternative forms of the second order perturbation series for the coordinate or the momentum operators [Internet]. The Journal of Chemical Physics. 1976 ; 64( 11): 4802-4803.[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.432037
Vancouver
Adler RJ, Trsic M, Laidlaw WG. On alternative forms of the second order perturbation series for the coordinate or the momentum operators [Internet]. The Journal of Chemical Physics. 1976 ; 64( 11): 4802-4803.[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.432037
Artigo de periodico
Comment: On a modified Rayleigh-Schrödinger perturbation expansion (1973)
Trsic, Milan; Espinoza, L
Fonte: The Journal of Chemical Physics. Unidade: IQSC
Assunto: QUÍMICA
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ABNT
TRSIC, Milan e ESPINOZA, L. Comment: On a modified Rayleigh-Schrödinger perturbation expansion. The Journal of Chemical Physics, v. 59, n. 5, p. 2776, 1973Tradução . . Disponível em: https://doi.org/10.1063/1.1680408. Acesso em: 14 out. 2024.
APA
Trsic, M., & Espinoza, L. (1973). Comment: On a modified Rayleigh-Schrödinger perturbation expansion. The Journal of Chemical Physics, 59( 5), 2776. doi:10.1063/1.1680408
NLM
Trsic M, Espinoza L. Comment: On a modified Rayleigh-Schrödinger perturbation expansion [Internet]. The Journal of Chemical Physics. 1973 ; 59( 5): 2776.[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.1680408
Vancouver
Trsic M, Espinoza L. Comment: On a modified Rayleigh-Schrödinger perturbation expansion [Internet]. The Journal of Chemical Physics. 1973 ; 59( 5): 2776.[citado 2024 out. 14 ] Available from: https://doi.org/10.1063/1.1680408

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