ReP USP - Resultado da busca

Artigo de periodico
Effects of dopants on the structural, electronic, and energetic properties of (ZrO2)16 clusters (2025)
Sousa, Priscilla Felício ; Andriani, Karla Furtado ; Quiles, Marcos Gonçalves ; Silva, Juarez Lopes Ferreira da
Source: ACS Omega. Unidade: IQSC
Subjects: ADSORÇÃO, ENERGIA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SOUSA, Priscilla Felício et al. Effects of dopants on the structural, electronic, and energetic properties of (ZrO2)16 clusters. ACS Omega, v. 10, p. 5006−5015, 2025Tradução . . Disponível em: https://doi.org/10.1021/acsomega.4c10718. Acesso em: 08 out. 2025.
APA
Sousa, P. F., Andriani, K. F., Quiles, M. G., & Silva, J. L. F. da. (2025). Effects of dopants on the structural, electronic, and energetic properties of (ZrO2)16 clusters. ACS Omega, 10, 5006−5015. doi:10.1021/acsomega.4c10718
NLM
Sousa PF, Andriani KF, Quiles MG, Silva JLF da. Effects of dopants on the structural, electronic, and energetic properties of (ZrO2)16 clusters [Internet]. ACS Omega. 2025 ;10 5006−5015.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acsomega.4c10718
Vancouver
Sousa PF, Andriani KF, Quiles MG, Silva JLF da. Effects of dopants on the structural, electronic, and energetic properties of (ZrO2)16 clusters [Internet]. ACS Omega. 2025 ;10 5006−5015.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acsomega.4c10718
Artigo de periodico
Exploring the adsorption properties of small molecules on CeZr-Based nanoclusters (2025)
Bezerra, Raquel C ; Calderan, Felipe V ; Sousa, Priscilla Felício ; Peraça, Carina S. T ; Quiles, Marcos Gonçalves ; Silva, Juarez Lopes Ferreira da
Source: ACS Omega. Unidade: IQSC
Subjects: FÍSICO-QUÍMICA, CATÁLISE, ADSORÇÃO, MOLÉCULA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
BEZERRA, Raquel C et al. Exploring the adsorption properties of small molecules on CeZr-Based nanoclusters. ACS Omega, v. 10, n. 37, p. 42746–42759, 2025Tradução . . Disponível em: https://doi.org/10.1021/acsomega.5c05036. Acesso em: 08 out. 2025.
APA
Bezerra, R. C., Calderan, F. V., Sousa, P. F., Peraça, C. S. T., Quiles, M. G., & Silva, J. L. F. da. (2025). Exploring the adsorption properties of small molecules on CeZr-Based nanoclusters. ACS Omega, 10( 37), 42746–42759. doi:10.1021/acsomega.5c05036
NLM
Bezerra RC, Calderan FV, Sousa PF, Peraça CST, Quiles MG, Silva JLF da. Exploring the adsorption properties of small molecules on CeZr-Based nanoclusters [Internet]. ACS Omega. 2025 ; 10( 37): 42746–42759.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acsomega.5c05036
Vancouver
Bezerra RC, Calderan FV, Sousa PF, Peraça CST, Quiles MG, Silva JLF da. Exploring the adsorption properties of small molecules on CeZr-Based nanoclusters [Internet]. ACS Omega. 2025 ; 10( 37): 42746–42759.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acsomega.5c05036
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
Source: Nature Chemistry. Unidade: IQSC
Subjects: FÍSICO-QUÍMICA, CATÁLISE, METAIS, NANOTECNOLOGIA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 08 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. 08 ] 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. 08 ] Available from: https://repositorio.usp.br/directbitstream/ca7a7220-4ff1-474b-a789-dc69b26765e4/P21689.pdf
Trabalho de evento
Mitigating data scarcity in polymer property prediction via multi-task auxiliary learning (2024)
Pinheiro, Gabriel A.; Quiles, Marcos Gonçalves; Silva, Juarez Lopes Ferreira da; Fern, Xiaoli Z.
Source: Corvallis : College of Engineering Oregon State University, 2024. Conference titles: Chemical, Biological, and Environmental Engineering Seminar - CBEE. Unidade: IQSC
Subjects: POLÍMEROS (MATERIAIS), APRENDIZADO COMPUTACIONAL
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PINHEIRO, Gabriel A. et al. Mitigating data scarcity in polymer property prediction via multi-task auxiliary learning. 2024, Anais.. Corvallis: Instituto de Química de São Carlos, Universidade de São Paulo, 2024. Disponível em: https://repositorio.usp.br/directbitstream/6d62f8cb-1d90-47c2-bf5f-e454e6e85238/P22205.pdf. Acesso em: 08 out. 2025.
APA
Pinheiro, G. A., Quiles, M. G., Silva, J. L. F. da, & Fern, X. Z. (2024). Mitigating data scarcity in polymer property prediction via multi-task auxiliary learning. In Corvallis : College of Engineering Oregon State University, 2024. Corvallis: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://repositorio.usp.br/directbitstream/6d62f8cb-1d90-47c2-bf5f-e454e6e85238/P22205.pdf
NLM
Pinheiro GA, Quiles MG, Silva JLF da, Fern XZ. Mitigating data scarcity in polymer property prediction via multi-task auxiliary learning [Internet]. Corvallis : College of Engineering Oregon State University, 2024. 2024 ;[citado 2025 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/6d62f8cb-1d90-47c2-bf5f-e454e6e85238/P22205.pdf
Vancouver
Pinheiro GA, Quiles MG, Silva JLF da, Fern XZ. Mitigating data scarcity in polymer property prediction via multi-task auxiliary learning [Internet]. Corvallis : College of Engineering Oregon State University, 2024. 2024 ;[citado 2025 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/6d62f8cb-1d90-47c2-bf5f-e454e6e85238/P22205.pdf
Trabalho de evento
Optimizing molecular descriptors for reliable adsorption energy prediction on transition metal nanoclusters (2024)
Pena, Lucas B; Calderan, Felipe V ; Quiles, Marcos Gonçalves ; Galvão, Breno R. L. ; Silva, Juarez Lopes Ferreira da
Source: Livro de Resumos. Conference titles: Simpósio de Estrutura Eletrônica e Dinâmica Molecular - SEEDMOL. Unidade: IQSC
Subjects: ESTRUTURA ELETRÔNICA, ADSORÇÃO, METAIS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PENA, Lucas B et al. Optimizing molecular descriptors for reliable adsorption energy prediction on transition metal nanoclusters. 2024, Anais.. Pirenópolis: Instituto de Química de São Carlos, Universidade de São Paulo, 2024. Disponível em: https://www.seedmol.com.br/. Acesso em: 08 out. 2025.
APA
Pena, L. B., Calderan, F. V., Quiles, M. G., Galvão, B. R. L., & Silva, J. L. F. da. (2024). Optimizing molecular descriptors for reliable adsorption energy prediction on transition metal nanoclusters. In Livro de Resumos. Pirenópolis: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://www.seedmol.com.br/
NLM
Pena LB, Calderan FV, Quiles MG, Galvão BRL, Silva JLF da. Optimizing molecular descriptors for reliable adsorption energy prediction on transition metal nanoclusters [Internet]. Livro de Resumos. 2024 ;[citado 2025 out. 08 ] Available from: https://www.seedmol.com.br/
Vancouver
Pena LB, Calderan FV, Quiles MG, Galvão BRL, Silva JLF da. Optimizing molecular descriptors for reliable adsorption energy prediction on transition metal nanoclusters [Internet]. Livro de Resumos. 2024 ;[citado 2025 out. 08 ] Available from: https://www.seedmol.com.br/
Artigo de periodico
The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling (2024)
Prati, Ronaldo C.; Rodrigues, Bruno S. M.; Aragão, Iberis; Silva, Thereza Amélia Soares da; Quiles, Marcos Gonçalves ; Silva, Juarez Lopes Ferreira da
Source: Journal of Chemical Information and Modeling. Unidades: IQSC, FFCLRP
Subjects: BIOENGENHARIA, BIOTECNOLOGIA, BIOLOGIA, MATERIAIS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PRATI, Ronaldo C. et al. The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling. Journal of Chemical Information and Modeling, v. 64, n. 4, p. 1107–1111, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.3c02014. Acesso em: 08 out. 2025.
APA
Prati, R. C., Rodrigues, B. S. M., Aragão, I., Silva, T. A. S. da, Quiles, M. G., & Silva, J. L. F. da. (2024). The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling. Journal of Chemical Information and Modeling, 64( 4), 1107–1111. doi:10.1021/acs.jcim.3c02014
NLM
Prati RC, Rodrigues BSM, Aragão I, Silva TAS da, Quiles MG, Silva JLF da. The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling [Internet]. Journal of Chemical Information and Modeling. 2024 ;64( 4): 1107–1111.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.3c02014
Vancouver
Prati RC, Rodrigues BSM, Aragão I, Silva TAS da, Quiles MG, Silva JLF da. The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling [Internet]. Journal of Chemical Information and Modeling. 2024 ;64( 4): 1107–1111.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.3c02014
Parte de monografia/livro
Guided clustering for selecting representatives samples in chemical databases (2023)
Calderan, Felipe V ; Mendonça, João Paulo A. de ; Silva, Juarez Lopes Ferreira da ; Quiles, Marcos Gonçalves
Source: Computational Science and Its Applications. ICCSA 2023. Lecture Notes in Computer Science. Unidade: IQSC
Subjects: CIÊNCIA DA COMPUTAÇÃO, QUÍMICA, MATERIAIS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
CALDERAN, Felipe V et al. Guided clustering for selecting representatives samples in chemical databases. Computational Science and Its Applications. ICCSA 2023. Lecture Notes in Computer Science. Tradução . Cham: Instituto de Química de São Carlos, Universidade de São Paulo, 2023. . Disponível em: https://doi.org/10.1007/978-3-031-37126-4_10. Acesso em: 08 out. 2025.
APA
Calderan, F. V., Mendonça, J. P. A. de, Silva, J. L. F. da, & Quiles, M. G. (2023). Guided clustering for selecting representatives samples in chemical databases. In Computational Science and Its Applications. ICCSA 2023. Lecture Notes in Computer Science. Cham: Instituto de Química de São Carlos, Universidade de São Paulo. doi:10.1007/978-3-031-37126-4_10
NLM
Calderan FV, Mendonça JPA de, Silva JLF da, Quiles MG. Guided clustering for selecting representatives samples in chemical databases [Internet]. In: Computational Science and Its Applications. ICCSA 2023. Lecture Notes in Computer Science. Cham: Instituto de Química de São Carlos, Universidade de São Paulo; 2023. [citado 2025 out. 08 ] Available from: https://doi.org/10.1007/978-3-031-37126-4_10
Vancouver
Calderan FV, Mendonça JPA de, Silva JLF da, Quiles MG. Guided clustering for selecting representatives samples in chemical databases [Internet]. In: Computational Science and Its Applications. ICCSA 2023. Lecture Notes in Computer Science. Cham: Instituto de Química de São Carlos, Universidade de São Paulo; 2023. [citado 2025 out. 08 ] Available from: https://doi.org/10.1007/978-3-031-37126-4_10
Trabalho de evento
The impact of low-cost molecular geometry optimization in property prediction via graph neural network (2022)
Pinheiro, Gabriel A ; Calderan, Felipe V ; Silva, Juarez Lopes Ferreira da ; Quiles, Marcos Gonçalves
Source: Book of Abstracts. Conference titles: IEEE International Conference on Machine Learning and Applications (ICMLA). Unidade: IQSC
Subjects: ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA), REDES NEURAIS, ALGORITMOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PINHEIRO, Gabriel A et al. The impact of low-cost molecular geometry optimization in property prediction via graph neural network. 2022, Anais.. Nassau: Instituto de Química de São Carlos, Universidade de São Paulo, 2022. p. 603-608. Disponível em: https://doi.org/10.1109/ICMLA55696.2022.00092. Acesso em: 08 out. 2025.
APA
Pinheiro, G. A., Calderan, F. V., Silva, J. L. F. da, & Quiles, M. G. (2022). The impact of low-cost molecular geometry optimization in property prediction via graph neural network. In Book of Abstracts (p. 603-608). Nassau: Instituto de Química de São Carlos, Universidade de São Paulo. doi:10.1109/ICMLA55696.2022.00092
NLM
Pinheiro GA, Calderan FV, Silva JLF da, Quiles MG. The impact of low-cost molecular geometry optimization in property prediction via graph neural network [Internet]. Book of Abstracts. 2022 ; 603-608.[citado 2025 out. 08 ] Available from: https://doi.org/10.1109/ICMLA55696.2022.00092
Vancouver
Pinheiro GA, Calderan FV, Silva JLF da, Quiles MG. The impact of low-cost molecular geometry optimization in property prediction via graph neural network [Internet]. Book of Abstracts. 2022 ; 603-608.[citado 2025 out. 08 ] Available from: https://doi.org/10.1109/ICMLA55696.2022.00092
Artigo de periodico
Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder (2022)
Oliveira, Andre F ; Silva, Juarez Lopes Ferreira da ; Quiles, Marcos Gonçalves
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: ENERGIA, MOLÉCULA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
OLIVEIRA, Andre F e SILVA, Juarez Lopes Ferreira da e QUILES, Marcos Gonçalves. Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder. Journal of Chemical Information and Modeling, v. 62, p. 817−828, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c01573. Acesso em: 08 out. 2025.
APA
Oliveira, A. F., Silva, J. L. F. da, & Quiles, M. G. (2022). Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder. Journal of Chemical Information and Modeling, 62, 817−828. doi:10.1021/acs.jcim.1c01573
NLM
Oliveira AF, Silva JLF da, Quiles MG. Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62 817−828.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.1c01573
Vancouver
Oliveira AF, Silva JLF da, Quiles MG. Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62 817−828.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.1c01573
Artigo de periodico
SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning (2022)
Pinheiro, Gabriel A.; Silva, Juarez Lopes Ferreira da ; Quiles, Marcos Gonçalves
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: MODELAGEM MOLECULAR, MOLÉCULA, QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PINHEIRO, Gabriel A. e SILVA, Juarez Lopes Ferreira da e QUILES, Marcos Gonçalves. SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning. Journal of Chemical Information and Modeling, v. 62, n. 17, p. 3948–3960, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00521. Acesso em: 08 out. 2025.
APA
Pinheiro, G. A., Silva, J. L. F. da, & Quiles, M. G. (2022). SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning. Journal of Chemical Information and Modeling, 62( 17), 3948–3960. doi:10.1021/acs.jcim.2c00521
NLM
Pinheiro GA, Silva JLF da, Quiles MG. SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 17): 3948–3960.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.2c00521
Vancouver
Pinheiro GA, Silva JLF da, Quiles MG. SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 17): 3948–3960.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jcim.2c00521
Trabalho de evento-anais periodico
Graph-Based Clustering Analysis of the QM9 Dataset via SMILES Descriptors (2020)
Pinheiro, Gabriel A; Silva, Juarez Lopes Ferreira da ; Soares, Marinalva Dias ; Quiles, Marcos Gonçalves
Source: Lecture Notes in Computer Science. Conference titles: Computational Science and Its Applications – ICCSA. Unidade: IQSC
Assunto: QUÍMICA QUÂNTICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PINHEIRO, Gabriel A et al. Graph-Based Clustering Analysis of the QM9 Dataset via SMILES Descriptors. Lecture Notes in Computer Science. Heidelberg: Instituto de Química de São Carlos, Universidade de São Paulo. Disponível em: https://doi.org/10.1007/978-3-030-58799-4_31. Acesso em: 08 out. 2025. , 2020
APA
Pinheiro, G. A., Silva, J. L. F. da, Soares, M. D., & Quiles, M. G. (2020). Graph-Based Clustering Analysis of the QM9 Dataset via SMILES Descriptors. Lecture Notes in Computer Science. Heidelberg: Instituto de Química de São Carlos, Universidade de São Paulo. doi:10.1007/978-3-030-58799-4_31
NLM
Pinheiro GA, Silva JLF da, Soares MD, Quiles MG. Graph-Based Clustering Analysis of the QM9 Dataset via SMILES Descriptors [Internet]. Lecture Notes in Computer Science. 2020 ; 12249 421-433.[citado 2025 out. 08 ] Available from: https://doi.org/10.1007/978-3-030-58799-4_31
Vancouver
Pinheiro GA, Silva JLF da, Soares MD, Quiles MG. Graph-Based Clustering Analysis of the QM9 Dataset via SMILES Descriptors [Internet]. Lecture Notes in Computer Science. 2020 ; 12249 421-433.[citado 2025 out. 08 ] Available from: https://doi.org/10.1007/978-3-030-58799-4_31

USP Schools

ReP

Filtros

Authors

USP affiliated authors

Subjects

Source title

Countries/Territories

Funding Agencies

Non normalized affiliation