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Artigo de periodico
A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis (2025)
Bühler, Raphael ; Schütz, Max ; Andriani, Karla Furtado ; Quiles, Marcos Gonçalves ; Mendonça, João Paulo Almeida de ; Ocampo-Restrepo, Vivianne K. ; Stephan, Johannes ; Ling, Sophia; Kahlal, Samia; Saillard, Jean-Yves ; Gemel, Christian; Silva, Juarez Lopes Ferreira da ; Fischer, Roland A
Fonte: Nature Chemistry. Unidade: IQSC
Assuntos: FÍSICO-QUÍMICA, CATÁLISE, METAIS, NANOTECNOLOGIA
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ABNT
BÜHLER, Raphael et al. A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis. Nature Chemistry, v. 17, p. 525–531, 2025Tradução . . Disponível em: https://repositorio.usp.br/directbitstream/ca7a7220-4ff1-474b-a789-dc69b26765e4/P21689.pdf. Acesso em: 07 out. 2025.
APA
Bühler, R., Schütz, M., Andriani, K. F., Quiles, M. G., Mendonça, J. P. A. de, Ocampo-Restrepo, V. K., et al. (2025). A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis. Nature Chemistry, 17, 525–531. doi:10.1038/s41557-024-01726-3
NLM
Bühler R, Schütz M, Andriani KF, Quiles MG, Mendonça JPA de, Ocampo-Restrepo VK, Stephan J, Ling S, Kahlal S, Saillard J-Y, Gemel C, Silva JLF da, Fischer RA. A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis [Internet]. Nature Chemistry. 2025 ; 17 525–531.[citado 2025 out. 07 ] Available from: https://repositorio.usp.br/directbitstream/ca7a7220-4ff1-474b-a789-dc69b26765e4/P21689.pdf
Vancouver
Bühler R, Schütz M, Andriani KF, Quiles MG, Mendonça JPA de, Ocampo-Restrepo VK, Stephan J, Ling S, Kahlal S, Saillard J-Y, Gemel C, Silva JLF da, Fischer RA. A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis [Internet]. Nature Chemistry. 2025 ; 17 525–531.[citado 2025 out. 07 ] Available from: https://repositorio.usp.br/directbitstream/ca7a7220-4ff1-474b-a789-dc69b26765e4/P21689.pdf
Trabalho de evento-resumo
Exploring methane activation and conversion via computational chemistry and Data Science approaches (2024)
Andriani, Karla Furtado ; Felício-Sousa, Priscilla ; Peraça, Carina de Souza Teixeira; Moraes, Pedro Ivo R. ; Silva, Juarez Lopes Ferreira da
Fonte: Abstract Book. Nome do evento: Latin American Conference on Physical Organic Chemistry - CLAFQO. Unidade: IQSC
Assuntos: METANO, QUÍMICA ORGÂNICA
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ABNT
ANDRIANI, Karla Furtado et al. Exploring methane activation and conversion via computational chemistry and Data Science approaches. 2024, Anais.. Florianópolis: Instituto de Química de São Carlos, Universidade de São Paulo, 2024. Disponível em: https://www.even3.com.br/clafqo16/. Acesso em: 07 out. 2025.
APA
Andriani, K. F., Felício-Sousa, P., Peraça, C. de S. T., Moraes, P. I. R., & Silva, J. L. F. da. (2024). Exploring methane activation and conversion via computational chemistry and Data Science approaches. In Abstract Book. Florianópolis: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://www.even3.com.br/clafqo16/
NLM
Andriani KF, Felício-Sousa P, Peraça C de ST, Moraes PIR, Silva JLF da. Exploring methane activation and conversion via computational chemistry and Data Science approaches [Internet]. Abstract Book. 2024 ;[citado 2025 out. 07 ] Available from: https://www.even3.com.br/clafqo16/
Vancouver
Andriani KF, Felício-Sousa P, Peraça C de ST, Moraes PIR, Silva JLF da. Exploring methane activation and conversion via computational chemistry and Data Science approaches [Internet]. Abstract Book. 2024 ;[citado 2025 out. 07 ] Available from: https://www.even3.com.br/clafqo16/
Artigo de periodico
Theoretical Insights into Methane Activation on Transition-Metal Single-Atom Catalysts Supported on the CeO2(111) Surface (2023)
MORAES, PEDRO IVO RODRIGUES; Bittencourt, Albert F. B ; Andriani, Karla Furtado ; Silva, Juarez Lopes Ferreira da
Fonte: Journal of Physical Chemistry C. Unidade: IQSC
Assuntos: HIDROCARBONOS, ENERGIA, ÍONS
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ABNT
MORAES, PEDRO IVO RODRIGUES et al. Theoretical Insights into Methane Activation on Transition-Metal Single-Atom Catalysts Supported on the CeO2(111) Surface. Journal of Physical Chemistry C, v. 127, p. 16357–16366, 2023Tradução . . Disponível em: https://doi.org/10.1021/acs.jpcc.3c02653. Acesso em: 07 out. 2025.
APA
MORAES, P. E. D. R. O. I. V. O. R. O. D. R. I. G. U. E. S., Bittencourt, A. F. B., Andriani, K. F., & Silva, J. L. F. da. (2023). Theoretical Insights into Methane Activation on Transition-Metal Single-Atom Catalysts Supported on the CeO2(111) Surface. Journal of Physical Chemistry C, 127, 16357–16366. doi:10.1021/acs.jpcc.3c02653
NLM
MORAES PEDROIVORODRIGUES, Bittencourt AFB, Andriani KF, Silva JLF da. Theoretical Insights into Methane Activation on Transition-Metal Single-Atom Catalysts Supported on the CeO2(111) Surface [Internet]. Journal of Physical Chemistry C. 2023 ; 127 16357–16366.[citado 2025 out. 07 ] Available from: https://doi.org/10.1021/acs.jpcc.3c02653
Vancouver
MORAES PEDROIVORODRIGUES, Bittencourt AFB, Andriani KF, Silva JLF da. Theoretical Insights into Methane Activation on Transition-Metal Single-Atom Catalysts Supported on the CeO2(111) Surface [Internet]. Journal of Physical Chemistry C. 2023 ; 127 16357–16366.[citado 2025 out. 07 ] Available from: https://doi.org/10.1021/acs.jpcc.3c02653
Trabalho de evento-resumo
A DFT Investigation of CH4 Activation and Dehydrogenation on Ceria Clusters (2023)
Peraça, Carina S. T; Andriani, Karla Furtado ; Piotrowski, Maurício Jeomar ; Silva, Juarez Lopes Ferreira da
Fonte: Anais. Nome do evento: Reunião Anual da Sociedade Brasileira de Química - RASBQ. Unidade: IQSC
Assuntos: METANO, CLUSTERS
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ABNT
PERAÇA, Carina S. T et al. A DFT Investigation of CH4 Activation and Dehydrogenation on Ceria Clusters. 2023, Anais.. São Paulo: Instituto de Química de São Carlos, Universidade de São Paulo, 2023. Disponível em: https://www.eventweb.com.br/46rasbq/specific-files/manuscripts/46rasbq/219_1675445121.pdf. Acesso em: 07 out. 2025.
APA
Peraça, C. S. T., Andriani, K. F., Piotrowski, M. J., & Silva, J. L. F. da. (2023). A DFT Investigation of CH4 Activation and Dehydrogenation on Ceria Clusters. In Anais. São Paulo: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://www.eventweb.com.br/46rasbq/specific-files/manuscripts/46rasbq/219_1675445121.pdf
NLM
Peraça CST, Andriani KF, Piotrowski MJ, Silva JLF da. A DFT Investigation of CH4 Activation and Dehydrogenation on Ceria Clusters [Internet]. Anais. 2023 ;[citado 2025 out. 07 ] Available from: https://www.eventweb.com.br/46rasbq/specific-files/manuscripts/46rasbq/219_1675445121.pdf
Vancouver
Peraça CST, Andriani KF, Piotrowski MJ, Silva JLF da. A DFT Investigation of CH4 Activation and Dehydrogenation on Ceria Clusters [Internet]. Anais. 2023 ;[citado 2025 out. 07 ] Available from: https://www.eventweb.com.br/46rasbq/specific-files/manuscripts/46rasbq/219_1675445121.pdf
Artigo de periodico
Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)10 Cluster (2022)
Peraça, Carina S. T.; Andriani, Karla Furtado ; Piotrowski, Maurício J.; Silva, Juarez Lopes Ferreira da
Fonte: The Journal of Physical Chemistry Part C. Unidade: IQSC
Assuntos: ADSORÇÃO, ENERGIA, MOLÉCULA, REAÇÕES ORGÂNICAS
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ABNT
PERAÇA, Carina S. T. et al. Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)10 Cluster. The Journal of Physical Chemistry Part C, v. 126, p. 11937−11948, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jpcc.2c02038. Acesso em: 07 out. 2025.
APA
Peraça, C. S. T., Andriani, K. F., Piotrowski, M. J., & Silva, J. L. F. da. (2022). Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)10 Cluster. The Journal of Physical Chemistry Part C, 126, 11937−11948. doi:10.1021/acs.jpcc.2c02038
NLM
Peraça CST, Andriani KF, Piotrowski MJ, Silva JLF da. Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)10 Cluster [Internet]. The Journal of Physical Chemistry Part C. 2022 ; 126 11937−11948.[citado 2025 out. 07 ] Available from: https://doi.org/10.1021/acs.jpcc.2c02038
Vancouver
Peraça CST, Andriani KF, Piotrowski MJ, Silva JLF da. Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)10 Cluster [Internet]. The Journal of Physical Chemistry Part C. 2022 ; 126 11937−11948.[citado 2025 out. 07 ] Available from: https://doi.org/10.1021/acs.jpcc.2c02038
Trabalho de evento-resumo
The quantum-size effects on the first dehydrogenation of CH4 on 3d TMn (TM = Fe, Co, Ni, Cu where n = 4 - 15) clusters: DFT combined with data mining (2022)
Sousa, Priscilla Felício ; Andriani, Karla Furtado ; Morais, Felipe Orlando ; Silva, Juarez Lopes Ferreira da
Fonte: Anais. Nome do evento: Reunião Anual da Sociedade Brasileira de Química - RASBQ. Unidades: IQSC, IFSC
Assuntos: METANO, CATALISADORES, MINERAÇÃO DE DADOS
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ABNT
SOUSA, Priscilla Felício et al. The quantum-size effects on the first dehydrogenation of CH4 on 3d TMn (TM = Fe, Co, Ni, Cu where n = 4 - 15) clusters: DFT combined with data mining. 2022, Anais.. São Paulo: Sociedade Brasileira de Química - SBQ, 2022. Disponível em: https://www.eventweb.com.br/45rasbq/specific-files/manuscripts/45rasbq/1173_1647817321.pdf. Acesso em: 07 out. 2025.
APA
Sousa, P. F., Andriani, K. F., Morais, F. O., & Silva, J. L. F. da. (2022). The quantum-size effects on the first dehydrogenation of CH4 on 3d TMn (TM = Fe, Co, Ni, Cu where n = 4 - 15) clusters: DFT combined with data mining. In Anais. São Paulo: Sociedade Brasileira de Química - SBQ. Recuperado de https://www.eventweb.com.br/45rasbq/specific-files/manuscripts/45rasbq/1173_1647817321.pdf
NLM
Sousa PF, Andriani KF, Morais FO, Silva JLF da. The quantum-size effects on the first dehydrogenation of CH4 on 3d TMn (TM = Fe, Co, Ni, Cu where n = 4 - 15) clusters: DFT combined with data mining [Internet]. Anais. 2022 ;[citado 2025 out. 07 ] Available from: https://www.eventweb.com.br/45rasbq/specific-files/manuscripts/45rasbq/1173_1647817321.pdf
Vancouver
Sousa PF, Andriani KF, Morais FO, Silva JLF da. The quantum-size effects on the first dehydrogenation of CH4 on 3d TMn (TM = Fe, Co, Ni, Cu where n = 4 - 15) clusters: DFT combined with data mining [Internet]. Anais. 2022 ;[citado 2025 out. 07 ] Available from: https://www.eventweb.com.br/45rasbq/specific-files/manuscripts/45rasbq/1173_1647817321.pdf
Artigo de periodico
Role of quantum-size effects in the dehydrogenation of CH4 on 3d TMn clusters: DFT calculations combined with data mining (2022)
Andriani, Karla Furtado ; Sousa, Priscilla Felício ; Morais, Felipe Orlando ; Silva, Juarez Lopes Ferreira da
Fonte: Catalysis Science and Technology. Unidades: IQSC, IFSC
Assuntos: METANO, CATALISADORES
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ABNT
ANDRIANI, Karla Furtado et al. Role of quantum-size effects in the dehydrogenation of CH4 on 3d TMn clusters: DFT calculations combined with data mining. Catalysis Science and Technology, v. 12, n. 3, p. 916-926, 2022Tradução . . Disponível em: https://doi.org/10.1039/d1cy01785c. Acesso em: 07 out. 2025.
APA
Andriani, K. F., Sousa, P. F., Morais, F. O., & Silva, J. L. F. da. (2022). Role of quantum-size effects in the dehydrogenation of CH4 on 3d TMn clusters: DFT calculations combined with data mining. Catalysis Science and Technology, 12( 3), 916-926. doi:10.1039/d1cy01785c
NLM
Andriani KF, Sousa PF, Morais FO, Silva JLF da. Role of quantum-size effects in the dehydrogenation of CH4 on 3d TMn clusters: DFT calculations combined with data mining [Internet]. Catalysis Science and Technology. 2022 ; 12( 3): 916-926.[citado 2025 out. 07 ] Available from: https://doi.org/10.1039/d1cy01785c
Vancouver
Andriani KF, Sousa PF, Morais FO, Silva JLF da. Role of quantum-size effects in the dehydrogenation of CH4 on 3d TMn clusters: DFT calculations combined with data mining [Internet]. Catalysis Science and Technology. 2022 ; 12( 3): 916-926.[citado 2025 out. 07 ] Available from: https://doi.org/10.1039/d1cy01785c
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
Fonte: Journal of Catalysis. Unidade: IQSC
Assuntos: 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: 07 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. 07 ] 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. 07 ] Available from: https://doi.org/10.1016/j.jcat.2021.08.050
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
Fonte: Physical Chemistry Chemical Physics. Unidade: IQSC
Assuntos: 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: 07 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. 07 ] 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. 07 ] Available from: https://doi.org/10.1039/D0CP06091G
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
Fonte: 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: 07 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. 07 ] 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. 07 ] Available from: https://doi.org/10.1021/acs.jcim.1c00253
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
Fonte: Program. Nome do evento: Brazil MRS Meeting. Unidades: IQSC, IFSC
Assuntos: NANOPARTÍCULAS, FÍSICA TEÓRICA
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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: 07 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. 07 ] 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. 07 ] Available from: https://repositorio.usp.br/directbitstream/b0e5e02f-ce0b-4465-adbb-fec0eff3c48d/3039675.pdf

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