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Artigo de periodico
Synthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites ratio (2021)
Brasil, Henrique ; Bittencourt, Albert F. B ; Yokoo, Kathlen C.E.S. ; Mendes, Paulo de Carvalho Dias ; Verga, Lucas Garcia ; Andriani, Karla Furtado ; Landers, Richard ; Silva, Juarez Lopes Ferreira da ; Valença, Gustavo P
Source: Journal of Catalysis. Unidade: IQSC
Subjects: CATÁLISE, ETANOL
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ABNT
BRASIL, Henrique et al. Synthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites ratio. Journal of Catalysis, p. 802-813, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.jcat.2021.08.050. Acesso em: 08 out. 2025.
APA
Brasil, H., Bittencourt, A. F. B., Yokoo, K. C. E. S., Mendes, P. de C. D., Verga, L. G., Andriani, K. F., et al. (2021). Synthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites ratio. Journal of Catalysis, 802-813. doi:10.1016/j.jcat.2021.08.050
NLM
Brasil H, Bittencourt AFB, Yokoo KCES, Mendes P de CD, Verga LG, Andriani KF, Landers R, Silva JLF da, Valença GP. Synthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites ratio [Internet]. Journal of Catalysis. 2021 ; 802-813.[citado 2025 out. 08 ] Available from: https://doi.org/10.1016/j.jcat.2021.08.050
Vancouver
Brasil H, Bittencourt AFB, Yokoo KCES, Mendes P de CD, Verga LG, Andriani KF, Landers R, Silva JLF da, Valença GP. Synthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites ratio [Internet]. Journal of Catalysis. 2021 ; 802-813.[citado 2025 out. 08 ] Available from: https://doi.org/10.1016/j.jcat.2021.08.050
Artigo de periodico
The role of site coordination on the CO2 electroreduction pathway on stepped and defective copper surfaces (2021)
Verga, Lucas Garcia ; Mendes, Paulo de Carvalho Dias ; Ocampo-Restrepo, Vivianne K. ; Silva, Juarez Lopes Ferreira da
Source: Catalysis Science & Technology. Unidade: IQSC
Subjects: ELETROCATÁLISE, COBRE, REDUÇÃO, DIÓXIDO DE CARBONO
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ABNT
VERGA, Lucas Garcia et al. The role of site coordination on the CO2 electroreduction pathway on stepped and defective copper surfaces. Catalysis Science & Technology, v. 11, p. 2770-2781 Feb 2021, 2021Tradução . . Disponível em: https://doi.org/10.1039/D0CY02337J. Acesso em: 08 out. 2025.
APA
Verga, L. G., Mendes, P. de C. D., Ocampo-Restrepo, V. K., & Silva, J. L. F. da. (2021). The role of site coordination on the CO2 electroreduction pathway on stepped and defective copper surfaces. Catalysis Science & Technology, 11, 2770-2781 Feb 2021. doi:10.1039/D0CY02337J
NLM
Verga LG, Mendes P de CD, Ocampo-Restrepo VK, Silva JLF da. The role of site coordination on the CO2 electroreduction pathway on stepped and defective copper surfaces [Internet]. Catalysis Science & Technology. 2021 ; 11 2770-2781 Feb 2021.[citado 2025 out. 08 ] Available from: https://doi.org/10.1039/D0CY02337J
Vancouver
Verga LG, Mendes P de CD, Ocampo-Restrepo VK, Silva JLF da. The role of site coordination on the CO2 electroreduction pathway on stepped and defective copper surfaces [Internet]. Catalysis Science & Technology. 2021 ; 11 2770-2781 Feb 2021.[citado 2025 out. 08 ] Available from: https://doi.org/10.1039/D0CY02337J
Artigo de periodico
Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters (2021)
Sousa, Priscilla Felício; Andriani, Karla Furtado ; Silva, Juarez Lopes Ferreira da
Source: Physical Chemistry Chemical Physics. Unidade: IQSC
Subjects: ADSORÇÃO, QUÍMICA TEÓRICA
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ABNT
SOUSA, Priscilla Felício e ANDRIANI, Karla Furtado e SILVA, Juarez Lopes Ferreira da. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters. Physical Chemistry Chemical Physics, v. 23, p. 8739–8751, 2021Tradução . . Disponível em: https://doi.org/10.1039/D0CP06091G. Acesso em: 08 out. 2025.
APA
Sousa, P. F., Andriani, K. F., & Silva, J. L. F. da. (2021). Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters. Physical Chemistry Chemical Physics, 23, 8739–8751. doi:10.1039/D0CP06091G
NLM
Sousa PF, Andriani KF, Silva JLF da. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23 8739–8751.[citado 2025 out. 08 ] Available from: https://doi.org/10.1039/D0CP06091G
Vancouver
Sousa PF, Andriani KF, Silva JLF da. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23 8739–8751.[citado 2025 out. 08 ] Available from: https://doi.org/10.1039/D0CP06091G
Artigo de periodico
Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites:: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations (2021)
Freitas, Luis Paulo M.; Santo, Anderson A. Espírito; Lourenço, Tuanan da Costa ; Silva, Juarez Lopes Ferreira da ; Feliciano, Gustavo Troiano
Source: Langmuir. Unidade: IQSC
Subjects: COBRE, ENERGIA
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ABNT
FREITAS, Luis Paulo M. et al. Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites:: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations. Langmuir, v. 37, p. 8014-8023, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.langmuir.1c01078. Acesso em: 08 out. 2025.
APA
Freitas, L. P. M., Santo, A. A. E., Lourenço, T. da C., Silva, J. L. F. da, & Feliciano, G. T. (2021). Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites:: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations. Langmuir, 37, 8014-8023. doi:10.1021/acs.langmuir.1c01078
NLM
Freitas LPM, Santo AAE, Lourenço T da C, Silva JLF da, Feliciano GT. Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites:: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations [Internet]. Langmuir. 2021 ;37 8014-8023.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.langmuir.1c01078
Vancouver
Freitas LPM, Santo AAE, Lourenço T da C, Silva JLF da, Feliciano GT. Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites:: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations [Internet]. Langmuir. 2021 ;37 8014-8023.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.langmuir.1c01078
Trabalho de evento-resumo
DFT investigation on the energetic stability of Cu-Ag 55-atom nanoalloys (2021)
Silva, Lucas Rodrigues da; Morais, Felipe Orlando; Mendonça, João Paulo Almeida de; Silva, Juarez Lopes Ferreira da
Source: Program. Conference titles: Brazil MRS Meeting. Unidades: IQSC, IFSC
Subjects: NANOPARTÍCULAS, FÍSICA TEÓRICA
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ABNT
SILVA, Lucas Rodrigues da et al. DFT investigation on the energetic stability of Cu-Ag 55-atom nanoalloys. 2021, Anais.. Rio de Janeiro: Sociedade Brasileira de Pesquisa em Materiais - SBPMat, 2021. Disponível em: https://repositorio.usp.br/directbitstream/13b5afbf-a6fc-4733-9426-a35bca0b4bea/3039695.pdf. Acesso em: 08 out. 2025.
APA
Silva, L. R. da, Morais, F. O., Mendonça, J. P. A. de, & Silva, J. L. F. da. (2021). DFT investigation on the energetic stability of Cu-Ag 55-atom nanoalloys. In Program. Rio de Janeiro: Sociedade Brasileira de Pesquisa em Materiais - SBPMat. Recuperado de https://repositorio.usp.br/directbitstream/13b5afbf-a6fc-4733-9426-a35bca0b4bea/3039695.pdf
NLM
Silva LR da, Morais FO, Mendonça JPA de, Silva JLF da. DFT investigation on the energetic stability of Cu-Ag 55-atom nanoalloys [Internet]. Program. 2021 ;[citado 2025 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/13b5afbf-a6fc-4733-9426-a35bca0b4bea/3039695.pdf
Vancouver
Silva LR da, Morais FO, Mendonça JPA de, Silva JLF da. DFT investigation on the energetic stability of Cu-Ag 55-atom nanoalloys [Internet]. Program. 2021 ;[citado 2025 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/13b5afbf-a6fc-4733-9426-a35bca0b4bea/3039695.pdf
Artigo de periodico
Excitonic Effects on Two-Dimensional Transition-Metal Dichalcogenide Monolayers: Impact on Solar Cell Efficiency (2021)
Dias, A. C.; Bragança, Helena; Mendonça, João Paulo Almeida de; Silva, Juarez Lopes Ferreira da
Source: ACS Applied Energy Materials. Unidade: IQSC
Subjects: METAIS, SEMICONDUTORES (FÍSICO-QUÍMICA)
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ABNT
DIAS, A. C. et al. Excitonic Effects on Two-Dimensional Transition-Metal Dichalcogenide Monolayers: Impact on Solar Cell Efficiency. ACS Applied Energy Materials, v. 4, n. 4, p. 3265–3278, 2021Tradução . . Disponível em: https://doi.org/10.1021/acsaem.0c03039. Acesso em: 08 out. 2025.
APA
Dias, A. C., Bragança, H., Mendonça, J. P. A. de, & Silva, J. L. F. da. (2021). Excitonic Effects on Two-Dimensional Transition-Metal Dichalcogenide Monolayers: Impact on Solar Cell Efficiency. ACS Applied Energy Materials, 4( 4), 3265–3278. doi:10.1021/acsaem.0c03039
NLM
Dias AC, Bragança H, Mendonça JPA de, Silva JLF da. Excitonic Effects on Two-Dimensional Transition-Metal Dichalcogenide Monolayers: Impact on Solar Cell Efficiency [Internet]. ACS Applied Energy Materials. 2021 ; 4( 4): 3265–3278.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acsaem.0c03039
Vancouver
Dias AC, Bragança H, Mendonça JPA de, Silva JLF da. Excitonic Effects on Two-Dimensional Transition-Metal Dichalcogenide Monolayers: Impact on Solar Cell Efficiency [Internet]. ACS Applied Energy Materials. 2021 ; 4( 4): 3265–3278.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acsaem.0c03039
Artigo de periodico
Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries (2021)
Lourenço, Tuanan da Costa ; Dias, Luis Gustavo ; Silva, Juarez Lopes Ferreira da
Source: ACS Applied Energy Materials. Unidades: IQSC, FFCLRP
Subjects: LÍQUIDOS IÔNICOS, ELETRÓLITOS, SÓDIO
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ABNT
LOURENÇO, Tuanan da Costa e DIAS, Luis Gustavo e SILVA, Juarez Lopes Ferreira da. Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries. ACS Applied Energy Materials, v. 4, n. 5, p. 4444–4458, 2021Tradução . . Disponível em: https://doi.org/10.1021/acsaem.1c00059. Acesso em: 08 out. 2025.
APA
Lourenço, T. da C., Dias, L. G., & Silva, J. L. F. da. (2021). Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries. ACS Applied Energy Materials, 4( 5), 4444–4458. doi:10.1021/acsaem.1c00059
NLM
Lourenço T da C, Dias LG, Silva JLF da. Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries [Internet]. ACS Applied Energy Materials. 2021 ; 4( 5): 4444–4458.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acsaem.1c00059
Vancouver
Lourenço T da C, Dias LG, Silva JLF da. Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries [Internet]. ACS Applied Energy Materials. 2021 ; 4( 5): 4444–4458.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acsaem.1c00059
Artigo de periodico
Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid (2021)
Souza, Rafael Maglia de ; Lourenço, Tuanan da Costa ; Siqueira, Leonardo José Amaral de; Karttunen, Mikko; Silva, Juarez Lopes Ferreira da ; Dias, Luis Gustavo
Source: Journal of Molecular Liquids. Unidades: IQSC, FFCLRP
Subjects: ELETRÓLITOS, LÍQUIDOS IÔNICOS
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ABNT
SOUZA, Rafael Maglia de et al. Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid. Journal of Molecular Liquids, v. 338, p. 116648, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.molliq.2021.116648. Acesso em: 08 out. 2025.
APA
Souza, R. M. de, Lourenço, T. da C., Siqueira, L. J. A. de, Karttunen, M., Silva, J. L. F. da, & Dias, L. G. (2021). Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid. Journal of Molecular Liquids, 338, 116648. doi:10.1016/j.molliq.2021.116648
NLM
Souza RM de, Lourenço T da C, Siqueira LJA de, Karttunen M, Silva JLF da, Dias LG. Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid [Internet]. Journal of Molecular Liquids. 2021 ; 338 116648.[citado 2025 out. 08 ] Available from: https://doi.org/10.1016/j.molliq.2021.116648
Vancouver
Souza RM de, Lourenço T da C, Siqueira LJA de, Karttunen M, Silva JLF da, Dias LG. Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid [Internet]. Journal of Molecular Liquids. 2021 ; 338 116648.[citado 2025 out. 08 ] Available from: https://doi.org/10.1016/j.molliq.2021.116648
Artigo de periodico
Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters (2021)
Bezerra, Raquel C.; Mendonça, João Paulo A. de; Mendes, Paulo de Carvalho Dias ; Raimundo R. Passos; Silva, Juarez Lopes Ferreira da
Source: Physical Chemistry Chemical Physics. Unidade: IQSC
Subjects: METANOL, ETANOL, METAIS
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ABNT
BEZERRA, Raquel C. et al. Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters. Physical Chemistry Chemical Physics, v. 23, p. 17553-17566, 2021Tradução . . Disponível em: https://doi.org/10.1039/d1cp01806j. Acesso em: 08 out. 2025.
APA
Bezerra, R. C., Mendonça, J. P. A. de, Mendes, P. de C. D., Raimundo R. Passos,, & Silva, J. L. F. da. (2021). Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters. Physical Chemistry Chemical Physics, 23, 17553-17566. doi:10.1039/d1cp01806j
NLM
Bezerra RC, Mendonça JPA de, Mendes P de CD, Raimundo R. Passos, Silva JLF da. Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23 17553-17566.[citado 2025 out. 08 ] Available from: https://doi.org/10.1039/d1cp01806j
Vancouver
Bezerra RC, Mendonça JPA de, Mendes P de CD, Raimundo R. Passos, Silva JLF da. Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23 17553-17566.[citado 2025 out. 08 ] Available from: https://doi.org/10.1039/d1cp01806j
Artigo de periodico
Ab Initio study of the C–O bond dissociation in CO2 reduction by redox and carboxyl routes on 3d transition metal systems (2021)
Ocampo-Restrepo, Vivianne K. ; Verga, Lucas Garcia ; Silva, Juarez Lopes Ferreira da
Source: The Journal of Physical Chemistry Part C. Unidade: IQSC
Subjects: FÍSICO-QUÍMICA, GÁS CARBÔNICO, IMPACTOS AMBIENTAIS, REDUÇÃO
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ABNT
OCAMPO-RESTREPO, Vivianne K. e VERGA, Lucas Garcia e SILVA, Juarez Lopes Ferreira da. Ab Initio study of the C–O bond dissociation in CO2 reduction by redox and carboxyl routes on 3d transition metal systems. The Journal of Physical Chemistry Part C, v. 125, p. 26296–26306, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jpcc.1c05468. Acesso em: 08 out. 2025.
APA
Ocampo-Restrepo, V. K., Verga, L. G., & Silva, J. L. F. da. (2021). Ab Initio study of the C–O bond dissociation in CO2 reduction by redox and carboxyl routes on 3d transition metal systems. The Journal of Physical Chemistry Part C, 125, 26296–26306. doi:10.1021/acs.jpcc.1c05468
NLM
Ocampo-Restrepo VK, Verga LG, Silva JLF da. Ab Initio study of the C–O bond dissociation in CO2 reduction by redox and carboxyl routes on 3d transition metal systems [Internet]. The Journal of Physical Chemistry Part C. 2021 ; 125 26296–26306.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jpcc.1c05468
Vancouver
Ocampo-Restrepo VK, Verga LG, Silva JLF da. Ab Initio study of the C–O bond dissociation in CO2 reduction by redox and carboxyl routes on 3d transition metal systems [Internet]. The Journal of Physical Chemistry Part C. 2021 ; 125 26296–26306.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jpcc.1c05468
Artigo de periodico
Acid-base properties of hydroxyapatite (0001) by the adsorption of probe molecules:: An ab initio investigation (2021)
Bittencourt, Albert F. B ; Mendes, Paulo de Carvalho Dias ; Valença, Gustavo P.; Silva, Juarez Lopes Ferreira da
Source: Physical Review Materials. Unidade: IQSC
Subjects: ÁCIDOS, BASES (QUÍMICA INORGÂNICA)
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ABNT
BITTENCOURT, Albert F. B et al. Acid-base properties of hydroxyapatite (0001) by the adsorption of probe molecules:: An ab initio investigation. Physical Review Materials, v. 5, 2021Tradução . . Disponível em: https://doi.org/10.1103/PhysRevMaterials.5.075003. Acesso em: 08 out. 2025.
APA
Bittencourt, A. F. B., Mendes, P. de C. D., Valença, G. P., & Silva, J. L. F. da. (2021). Acid-base properties of hydroxyapatite (0001) by the adsorption of probe molecules:: An ab initio investigation. Physical Review Materials, 5. doi:10.1103/PhysRevMaterials.5.075003
NLM
Bittencourt AFB, Mendes P de CD, Valença GP, Silva JLF da. Acid-base properties of hydroxyapatite (0001) by the adsorption of probe molecules:: An ab initio investigation [Internet]. Physical Review Materials. 2021 ;5[citado 2025 out. 08 ] Available from: https://doi.org/10.1103/PhysRevMaterials.5.075003
Vancouver
Bittencourt AFB, Mendes P de CD, Valença GP, Silva JLF da. Acid-base properties of hydroxyapatite (0001) by the adsorption of probe molecules:: An ab initio investigation [Internet]. Physical Review Materials. 2021 ;5[citado 2025 out. 08 ] Available from: https://doi.org/10.1103/PhysRevMaterials.5.075003
Artigo de periodico
Investigation of the stability mechanisms of eight-atom binary metal clusters using DFT calculations and k‑means clustering algorithm (2021)
Morais, Felipe Orlando; Andriani, Karla Furtado ; Silva, Juarez Lopes Ferreira da
Source: Journal of Chemical Information and Modeling. Unidades: IQSC, IFSC
Assunto: METAIS
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ABNT
MORAIS, Felipe Orlando e ANDRIANI, Karla Furtado e SILVA, Juarez Lopes Ferreira da. Investigation of the stability mechanisms of eight-atom binary metal clusters using DFT calculations and k‑means clustering algorithm. Journal of Chemical Information and Modeling, v. 61, n. 7, p. 3411-3420, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00253. Acesso em: 08 out. 2025.
APA
Morais, F. O., Andriani, K. F., & Silva, J. L. F. da. (2021). Investigation of the stability mechanisms of eight-atom binary metal clusters using DFT calculations and k‑means clustering algorithm. Journal of Chemical Information and Modeling, 61( 7), 3411-3420. doi:10.1021/acs.jcim.1c00253
NLM
Morais FO, Andriani KF, Silva JLF da. Investigation of the stability mechanisms of eight-atom binary metal clusters using DFT calculations and k‑means clustering algorithm [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 7): 3411-3420.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.1c00253
Vancouver
Morais FO, Andriani KF, Silva JLF da. Investigation of the stability mechanisms of eight-atom binary metal clusters using DFT calculations and k‑means clustering algorithm [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 7): 3411-3420.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.1c00253
Artigo de periodico
Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition (2021)
Azevedo, Luis Cesar de; Pinheiro, Gabriel A.; Quiles, Marcos G.; Silva, Juarez Lopes Ferreira da ; Prati, Ronaldo C.
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: QUÍMICA QUÂNTICA, ALGORITMOS
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ABNT
AZEVEDO, Luis Cesar de et al. Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. Journal of Chemical Information and Modeling, v. 61, p. 4210−4223, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00503. Acesso em: 08 out. 2025.
APA
Azevedo, L. C. de, Pinheiro, G. A., Quiles, M. G., Silva, J. L. F. da, & Prati, R. C. (2021). Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. Journal of Chemical Information and Modeling, 61, 4210−4223. doi:10.1021/acs.jcim.1c00503
NLM
Azevedo LC de, Pinheiro GA, Quiles MG, Silva JLF da, Prati RC. Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 4210−4223.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.1c00503
Vancouver
Azevedo LC de, Pinheiro GA, Quiles MG, Silva JLF da, Prati RC. Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 4210−4223.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.1c00503
Artigo de periodico
Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes (2021)
Fonseca, Henrique A. B.; Verga, Lucas Garcia ; Silva, Juarez Lopes Ferreira da
Source: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. Unidade: IQSC
Subjects: FÍSICO-QUÍMICA, GÁS CARBÔNICO
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ABNT
FONSECA, Henrique A. B. e VERGA, Lucas Garcia e SILVA, Juarez Lopes Ferreira da. Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, v. 125, n. 36, p. 7769–7777, 2021Tradução . . Disponível em: https://doi-org.ez67.periodicos.capes.gov.br/10.1021/acs.jpca.1c04436. Acesso em: 08 out. 2025.
APA
Fonseca, H. A. B., Verga, L. G., & Silva, J. L. F. da. (2021). Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 125( 36), 7769–7777. doi:10.1021/acs.jpca.1c04436
NLM
Fonseca HAB, Verga LG, Silva JLF da. Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes [Internet]. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2021 ; 125( 36): 7769–7777.[citado 2025 out. 08 ] Available from: https://doi-org.ez67.periodicos.capes.gov.br/10.1021/acs.jpca.1c04436
Vancouver
Fonseca HAB, Verga LG, Silva JLF da. Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes [Internet]. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2021 ; 125( 36): 7769–7777.[citado 2025 out. 08 ] Available from: https://doi-org.ez67.periodicos.capes.gov.br/10.1021/acs.jpca.1c04436
Artigo de periodico
Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures (2021)
Besse, Rafael ; Silveira, Julian Francisco Rama Vieira ; Jiang, Zeyu; West, Damien; Zhang, Shengbai; Silva, Juarez Lopes Ferreira da
Source: 2D Materials. Unidades: IQSC, IFSC
Subjects: FÍSICO-QUÍMICA, HIBRIDIZAÇÃO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
BESSE, Rafael et al. Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures. 2D Materials, v. 8, n. 4, p. 041002-1-041002-7, 2021Tradução . . Disponível em: https://doi.org/10.1088/2053-1583/ac1902. Acesso em: 08 out. 2025.
APA
Besse, R., Silveira, J. F. R. V., Jiang, Z., West, D., Zhang, S., & Silva, J. L. F. da. (2021). Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures. 2D Materials, 8( 4), 041002-1-041002-7. doi:10.1088/2053-1583/ac1902
NLM
Besse R, Silveira JFRV, Jiang Z, West D, Zhang S, Silva JLF da. Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures [Internet]. 2D Materials. 2021 ; 8( 4): 041002-1-041002-7.[citado 2025 out. 08 ] Available from: https://doi.org/10.1088/2053-1583/ac1902
Vancouver
Besse R, Silveira JFRV, Jiang Z, West D, Zhang S, Silva JLF da. Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures [Internet]. 2D Materials. 2021 ; 8( 4): 041002-1-041002-7.[citado 2025 out. 08 ] Available from: https://doi.org/10.1088/2053-1583/ac1902
Artigo de periodico
Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites (2021)
Dias, Alexandre Cavalheiro; Lim, Matheus P.; Silva, Juarez Lopes Ferreira da
Source: The Journal of Physical Chemistry Part C. Unidade: IQSC
Assunto: ÓPTICA ELETRÔNICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
DIAS, Alexandre Cavalheiro e LIM, Matheus P. e SILVA, Juarez Lopes Ferreira da. Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites. The Journal of Physical Chemistry Part C, v. 125, n. 35, p. 19142–19155, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jpcc.1c05245. Acesso em: 08 out. 2025.
APA
Dias, A. C., Lim, M. P., & Silva, J. L. F. da. (2021). Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites. The Journal of Physical Chemistry Part C, 125( 35), 19142–19155. doi:10.1021/acs.jpcc.1c05245
NLM
Dias AC, Lim MP, Silva JLF da. Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites [Internet]. The Journal of Physical Chemistry Part C. 2021 ; 125( 35): 19142–19155.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jpcc.1c05245
Vancouver
Dias AC, Lim MP, Silva JLF da. Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites [Internet]. The Journal of Physical Chemistry Part C. 2021 ; 125( 35): 19142–19155.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jpcc.1c05245
Artigo de periodico
Molecular dynamics investigation of the structural and energetic properties of CeO2–MOx (M = Gd, La, Ce, Zr) nanoparticles (2021)
Mendonça, João Paulo A. de ; Lourenço, Tuanan da Costa ; Freitas, Luis Paulo M ; Anderson A. E. Santo ; Feliciano, Gustavo T ; Silva, Juarez Lopes Ferreira da
Source: Materials Advances. Unidade: IQSC
Subjects: FÍSICO-QUÍMICA, CATÁLISE, NANOPARTÍCULAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
MENDONÇA, João Paulo A. de et al. Molecular dynamics investigation of the structural and energetic properties of CeO2–MOx (M = Gd, La, Ce, Zr) nanoparticles. Materials Advances, v. 2, p. se2021, 2021Tradução . . Disponível em: https://doi.org/10.1039/D1MA00543J. Acesso em: 08 out. 2025.
APA
Mendonça, J. P. A. de, Lourenço, T. da C., Freitas, L. P. M., Anderson A. E. Santo,, Feliciano, G. T., & Silva, J. L. F. da. (2021). Molecular dynamics investigation of the structural and energetic properties of CeO2–MOx (M = Gd, La, Ce, Zr) nanoparticles. Materials Advances, 2, se2021. doi:10.1039/D1MA00543J
NLM
Mendonça JPA de, Lourenço T da C, Freitas LPM, Anderson A. E. Santo, Feliciano GT, Silva JLF da. Molecular dynamics investigation of the structural and energetic properties of CeO2–MOx (M = Gd, La, Ce, Zr) nanoparticles [Internet]. Materials Advances. 2021 ; 2 se2021.[citado 2025 out. 08 ] Available from: https://doi.org/10.1039/D1MA00543J
Vancouver
Mendonça JPA de, Lourenço T da C, Freitas LPM, Anderson A. E. Santo, Feliciano GT, Silva JLF da. Molecular dynamics investigation of the structural and energetic properties of CeO2–MOx (M = Gd, La, Ce, Zr) nanoparticles [Internet]. Materials Advances. 2021 ; 2 se2021.[citado 2025 out. 08 ] Available from: https://doi.org/10.1039/D1MA00543J
Trabalho de evento-resumo
A DFT investigation of 8-atom MnZn8-n binary clusters (2021)
Morais, Felipe Orlando; Adriani, Karla Furtado; Silva, Juarez Lopes Ferreira da
Source: Program. Conference titles: Brazil MRS Meeting. Unidades: IQSC, IFSC
Subjects: NANOPARTÍCULAS, FÍSICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
MORAIS, Felipe Orlando e ADRIANI, Karla Furtado e SILVA, Juarez Lopes Ferreira da. A DFT investigation of 8-atom MnZn8-n binary clusters. 2021, Anais.. Rio de Janeiro: Sociedade Brasileira de Pesquisa em Materiais - SBPMat, 2021. Disponível em: https://repositorio.usp.br/directbitstream/b0e5e02f-ce0b-4465-adbb-fec0eff3c48d/3039675.pdf. Acesso em: 08 out. 2025.
APA
Morais, F. O., Adriani, K. F., & Silva, J. L. F. da. (2021). A DFT investigation of 8-atom MnZn8-n binary clusters. In Program. Rio de Janeiro: Sociedade Brasileira de Pesquisa em Materiais - SBPMat. Recuperado de https://repositorio.usp.br/directbitstream/b0e5e02f-ce0b-4465-adbb-fec0eff3c48d/3039675.pdf
NLM
Morais FO, Adriani KF, Silva JLF da. A DFT investigation of 8-atom MnZn8-n binary clusters [Internet]. Program. 2021 ;[citado 2025 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/b0e5e02f-ce0b-4465-adbb-fec0eff3c48d/3039675.pdf
Vancouver
Morais FO, Adriani KF, Silva JLF da. A DFT investigation of 8-atom MnZn8-n binary clusters [Internet]. Program. 2021 ;[citado 2025 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/b0e5e02f-ce0b-4465-adbb-fec0eff3c48d/3039675.pdf

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