Quiles MG - Search Results

1

The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling.

Prati RC, Rodrigues BSM, Aragão I, Soares TA, Quiles MG, Da Silva JLF. Prati RC, et al. Among authors: quiles mg. J Chem Inf Model. 2024 Feb 26;64(4):1107-1111. doi: 10.1021/acs.jcim.3c02014. Epub 2024 Feb 12. J Chem Inf Model. 2024. PMID: 38346241

2

Correlation-Based Framework for Extraction of Insights from Quantum Chemistry Databases: Applications for Nanoclusters.

Mucelini J, Quiles MG, Prati RC, Da Silva JLF. Mucelini J, et al. Among authors: quiles mg. J Chem Inf Model. 2021 Mar 22;61(3):1125-1135. doi: 10.1021/acs.jcim.0c01267. Epub 2021 Mar 8. J Chem Inf Model. 2021. PMID: 33685128

3

Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition.

Cesar de Azevedo L, Pinheiro GA, Quiles MG, Da Silva JLF, Prati RC. Cesar de Azevedo L, et al. Among authors: quiles mg. J Chem Inf Model. 2021 Sep 27;61(9):4210-4223. doi: 10.1021/acs.jcim.1c00503. Epub 2021 Aug 13. J Chem Inf Model. 2021. PMID: 34387994

4

Ab Initio Investigation of CO₂ Adsorption on 13-Atom 4d Clusters.

Batista KEA, Ocampo-Restrepo VK, Soares MD, Quiles MG, Piotrowski MJ, Da Silva JLF. Batista KEA, et al. Among authors: quiles mg. J Chem Inf Model. 2020 Feb 24;60(2):537-545. doi: 10.1021/acs.jcim.9b00792. Epub 2020 Jan 21. J Chem Inf Model. 2020. PMID: 31917570

5

Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters.

Batista KEA, Soares MD, Quiles MG, Piotrowski MJ, Da Silva JLF. Batista KEA, et al. Among authors: quiles mg. J Chem Inf Model. 2021 May 24;61(5):2294-2301. doi: 10.1021/acs.jcim.1c00097. Epub 2021 May 3. J Chem Inf Model. 2021. PMID: 33939914

6

Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder.

Oliveira AF, Da Silva JLF, Quiles MG. Oliveira AF, et al. Among authors: quiles mg. J Chem Inf Model. 2022 Feb 28;62(4):817-828. doi: 10.1021/acs.jcim.1c01573. Epub 2022 Feb 17. J Chem Inf Model. 2022. PMID: 35174705

7

SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning.

Pinheiro GA, Da Silva JLF, Quiles MG. Pinheiro GA, et al. Among authors: quiles mg. J Chem Inf Model. 2022 Sep 12;62(17):3948-3960. doi: 10.1021/acs.jcim.2c00521. Epub 2022 Aug 31. J Chem Inf Model. 2022. PMID: 36044610

8

Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining.

Moraes AS, Pinheiro GA, Lourenço TC, Lopes MC, Quiles MG, Dias LG, Da Silva JLF. Moraes AS, et al. Among authors: quiles mg. J Chem Inf Model. 2022 Oct 10;62(19):4702-4712. doi: 10.1021/acs.jcim.2c00748. Epub 2022 Sep 19. J Chem Inf Model. 2022. PMID: 36122418

9

Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite-Size Particles.

de Mendonça JPA, Calderan FV, Lourenço TC, Quiles MG, Da Silva JLF. de Mendonça JPA, et al. Among authors: quiles mg. J Chem Inf Model. 2022 Nov 28;62(22):5503-5512. doi: 10.1021/acs.jcim.2c00957. Epub 2022 Oct 27. J Chem Inf Model. 2022. PMID: 36302503

10

Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset.

Pinheiro GA, Mucelini J, Soares MD, Prati RC, Da Silva JLF, Quiles MG. Pinheiro GA, et al. Among authors: quiles mg. J Phys Chem A. 2020 Nov 25;124(47):9854-9866. doi: 10.1021/acs.jpca.0c05969. Epub 2020 Nov 11. J Phys Chem A. 2020. PMID: 33174750

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