Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
Herzog, Basile, Chagas da Silva, Maurício, Casier, Bastien, Badawi, Michael, Pascale, Fabien, Bučko, Tomáš, Lebègue, Sébastien, Rocca, Dario
Published in Journal of chemical theory and computation (08.03.2022)
Published in Journal of chemical theory and computation (08.03.2022)
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Journal Article
Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids
Casier, Bastien, Chagas da Silva, Mauricio, Badawi, Michael, Pascale, Fabien, Bučko, Tomáš, Lebègue, Sébastien, Rocca, Dario
Published in Journal of computational chemistry (30.07.2021)
Published in Journal of computational chemistry (30.07.2021)
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Journal Article
Exploring charge density distribution and electronic properties of hybrid organic-germanium layers
Bento de Oliveira, Flávio, Lima, Erika Nascimento, da Silva, Mauricio Chagas, da Rosa, Andreia Luisa, Frauenheim, Thomas
Published in Physical chemistry chemical physics : PCCP (07.10.2020)
Published in Physical chemistry chemical physics : PCCP (07.10.2020)
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Journal Article
Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers
da Rosa, Andreia L, Lima, Erika Nascimento, Chagas da Silva, Maurício, Pontes, Renato Borges, de Almeida, Jailton Souza, Schmidt, Tome Mauro, Frauenheim, Thomas
Published in Journal of physical chemistry. C (28.05.2020)
Published in Journal of physical chemistry. C (28.05.2020)
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Journal Article
An adaptive design approach for defects distribution modeling in materials from first-principle calculations
Lourenço, Maicon Pierre, dos Santos Anastácio, Alexandre, Rosa, Andreia L., Frauenheim, Thomas, da Silva, Maurício Chagas
Published in Journal of molecular modeling (01.07.2020)
Published in Journal of molecular modeling (01.07.2020)
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Journal Article
Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach
da Silva, Maurício Chagas, dos Santos, Egon Campos, Lourenço, Maicon Pierre, Duarte, Hélio Anderson
Published in Journal of molecular modeling (01.05.2013)
Published in Journal of molecular modeling (01.05.2013)
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Journal Article
Self-consistent potential correction for charged periodic systems
Mauricio Chagas da Silva, Lorke, Michael, Aradi, Bálint, Tabriz, Meisam Farzalipour, Frauenheim, Thomas, Rubio, Angel, Rocca, Dario, Deák, Peter
Published in arXiv.org (02.12.2020)
Published in arXiv.org (02.12.2020)
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Paper
Journal Article
Exploring charge density distribution and electronic properties of hybrid organic-germanium layers
Flavio Bento de Oliveira, Nascimento Lima, Erika, da Rosa, Andreia Luisa, Mauricio Chagas da Silva, Frauenheim, Thomas
Published in arXiv.org (01.06.2020)
Published in arXiv.org (01.06.2020)
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Journal Article
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
Herzog, Basile, da Silva, Mauricio Chagas, Casier, Bastien, Badawi, Michael, Pascale, Fabien, Bucko, Tomas, Lebegue, Sebastien, Rocca, Dario
Year of Publication 13.10.2021
Year of Publication 13.10.2021
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Journal Article
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids
Casier, Bastien, da Silva, Mauricio Chagas, Badawi, Michael, Pascale, Fabien, Bučko, Tomáš, Lebègue, Sébastien, Rocca, Dario
Year of Publication 14.11.2020
Year of Publication 14.11.2020
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Journal Article
Electronic, optical and charge transfer properties of topologically protected states in hybrid bismuthene layers
Lima, Erika Nascimento, da Rosa, Andreia Luisa, Pontes, Renato Borges, Schmidt, Tome Mauro, Almeida, Jailton, Frauenheim, Thomas, da Silva, Mauricio Chagas
Year of Publication 21.12.2019
Year of Publication 21.12.2019
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Journal Article
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
Herzog, Basile, Mauricio Chagas da Silva, Casier, Bastien, Badawi, Michael, Pascale, Fabien, Bucko, Tomas, Lebegue, Sebastien, Rocca, Dario
Published in arXiv.org (13.10.2021)
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Published in arXiv.org (13.10.2021)
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