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Molecular Simulation of Materials
![](https://static.wixstatic.com/media/758ea3_209b4a1c60d949838b06bba536991ebe.png/v1/fill/w_74,h_174,al_c,q_85,usm_0.66_1.00_0.01,enc_auto/758ea3_209b4a1c60d949838b06bba536991ebe.png)
![Ouro Preto-MG / Foto: Eduardo Tropia](https://static.wixstatic.com/media/758ea3_9598cefd847442dfbb5455321063cadf.jpg/v1/fill/w_800,h_334,al_c,q_80,enc_auto/758ea3_9598cefd847442dfbb5455321063cadf.jpg)
![Bilirubin processes](https://static.wixstatic.com/media/758ea3_7b17ce3ec2e9426b8d1cb1ff5cdadab3.png/v1/fill/w_699,h_250,al_c,q_85,enc_auto/758ea3_7b17ce3ec2e9426b8d1cb1ff5cdadab3.png)
![PPV film modeling](https://static.wixstatic.com/media/758ea3_3f71b4f56414409caa593c8a5e051a40.png/v1/fill/w_510,h_333,al_c,q_85,enc_auto/758ea3_3f71b4f56414409caa593c8a5e051a40.png)
![Ouro Preto-MG / Foto: Eduardo Tropia](https://static.wixstatic.com/media/758ea3_9598cefd847442dfbb5455321063cadf.jpg/v1/fill/w_800,h_334,al_c,q_80,enc_auto/758ea3_9598cefd847442dfbb5455321063cadf.jpg)
Nossa equipe
Nossa equipe é composta por cientistas com experiências/interesses multidisciplinares (químicos, físicos, engenheiros...). Visamos compreender fenômenos eletrônicos, estruturais e ópticos encontrados em sistemas com poltencialidades para serem utilizados como materiais semicondutores.
O MolSMat é um grupo de simulação molecular de materiais integrado ao Laboratório de Polímeros e Propriedades Eletrônicas de Materiais - LAPPEM (DEFIS/UFOP).
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Interesses de Pesquisa
Os pesquisadores deste grupo têm o interesse e experiência em compreender os fenômenos eletrônicos e estruturais de sistemas moleculares orgânicos, como: polímeros π-conjugados e biomateriais. Para isso, são empregados métodos baseados em Mecânica Quântica, Dinâmica Molecular Clássica e Métodos Híbridos. Em geral, estes materiais podem ser utilizados em dispositivos optoeletrônicos (semicondutores, sensores de radiação e materiais fotônicos).
Sistemas de interesse:
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Polímeros semicondutores orgânicos;
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Biomateriais;
Notícias
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*Publicações recentes:
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SAVEDRA, RANYLSON MARCELLO L. ; SIQUEIRA, Melissa F. . Spontaneous self-aggregation of bilirubin in water induced by non-covalent forces. JOURNAL OF MOLECULAR LIQUIDS, v. 398, p. 124255, 2024.
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SAVEDRA, RANYLSON MARCELLO L. ; DE MORAIS, MARLENE NOTÉLIO B.L. ; SIQUEIRA, Melissa F. . On the microstructures of the bulk of P3HT amorphous films obtained from two protocols: Insights from molecular dynamics simulations. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 117, p. 108279, 2022.
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SAVEDRA, RANYLSON M. L. ; FONSECA, A. M. T. ; SILVA, M. M. ; Bianchi, Rodrigo F. ; SIQUEIRA, M. F. . White LED phototherapy as an improved treatment for neonatal jaundice. REVIEW OF SCIENTIFIC INSTRUMENTS, v. 92, p. 064101, 2021.
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PEREIRA, A. R. ; SOARES, L. C. ; TEODORO, F. S. ; ELIAS, M. M. C. ; FERREIRA, G. M. D. ; SAVEDRA, R. M. L. ; SIQUEIRA, M. F. ; MARTINEAU-CORCOS, C. ; SILVA, L. H. M. ; PRIM, D. . Aminated cellulose as a versatile adsorbent for batch removal of As(V) and Cu(II) from mono- and multicomponent aqueous solutions. JOURNAL OF COLLOID AND INTERFACE SCIENCE, v. 576, p. 158-175, 2020.
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DIAS, K. S. ; SAVEDRA, Ranylson Marcello Leal ; MAGALHAES, C. E. T. ; Siqueira, Melissa F. . Solvent influence on molecular interactions in the bulk of fluorene copolymer films. RSC Advances, v. 10, p. 20772-20777, 2020.
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PEREIRA, A. R. ; SOARES, L. C. ; TEODORO, F. S. ; ELIAS, M. M. C. ; FERREIRA, G. M. D. ; SAVEDRA, R. M. L. ; SIQUEIRA, M. F. ; MARTINEAU-CORCOS, C. ; SILVA, L. H. M. ; PRIM, D. . Aminated cellulose as a versatile adsorbent for batch removal of As(V) and Cu(II) from mono- and multicomponent aqueous solutions. JOURNAL OF COLLOID AND INTERFACE SCIENCE, v. 576, p. 158-175, 2020.
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DE CAMPOS, DÉBORA PRISCILA ; SILVA-BARCELLOS, NEILA MÁRCIA ; LIMA, RENATA RODRIGUES ; SAVEDRA, Ranylson Marcello Leal ; Siqueira, Melissa Fabíola ; YOSHIDA, MARIA IRENE ; DA NOVA MUSSEL, WAGNER ; DE SOUZA, JACQUELINE . Polymorphic and Quantum Chemistry Characterization of Candesartan Cilexetil: Importance for the Correct Drug Classification According to Biopharmaceutics Classification System. AAPS PHARMSCITECH, 2018.
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SOUZA, JANINE BRAGA DE ; SOUZA, JACQUELINE DE ; CASTRO, LARA MARIA LOPES DE ; Siqueira, Melissa Fabíola ; SAVEDRA, Ranylson Marcello Leal ; SILVA-BARCELLOS, NEILA MÁRCIA . Evaluation of the losartan solubility in the biowaiver context by shake-flask method and intrinsic dissolution. PHARMACEUTICAL DEVELOPMENT AND TECHNOLOGY, v. 1, p. 1-10, 2018.
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MAGALHAES, C. E. T. ; SILVA, M. M. ; SAVEDRA, RANYLSON M. L. ; SIQUEIRA, M. F. . Anisotropic electron mobility in fluorene-PPV and fluorene-MEH-PPV. Molecular Physics (Print), v. 115, p. 357-363, 2017.
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MAGALHAES, C. E. T. ; SAVEDRA, Ranylson Marcello Leal ; DIAS, K. S. ; Ramos, Rodrigo ; Siqueira, Melissa Fabíola . Structural dependence of MEH-PPV chromism in solution. Journal of Molecular Modeling (Print), v. 23, p. 2-5, 2017.
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TEODORO, FILIPE SIMÕES ; ELIAS, MEGG MADONYK COTA ; FERREIRA, GABRIEL MAX DIAS ; ADARME, OSCAR FERNANDO HERRERA ; SAVEDRA, Ranylson Marcello Leal ; Siqueira, Melissa Fabíola ; DA SILVA, LUIS HENRIQUE MENDES ; GIL, LAURENT FRÉDÉRIC ; GURGEL, LEANDRO VINÍCIUS ALVES . Synthesis and application of a new carboxylated cellulose derivative. Part III: Removal of auramine-O and safranin-T from mono- and bi-component spiked aqueous solutions. JOURNAL OF COLLOID AND INTERFACE SCIENCE, v. 512, p. 575-590, 2017.
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FERREIRA, GIOVANA R. ; Tannure, A. M. ; CARDOSO, L. C. ; SIQUEIRA, M. F. ; BIANCHI, A. G. C. ; BIANCHI, RODRIGO . COLORIMETRIC DOSIMETER TO PROMOTE MOST EFFICIENT USE OF NEONATAL PHOTOTHERAPY. Sensors and Actuators. B, Chemical, v. 240, p. 1003-1008, 2016.
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MAGALHAES, C. E. T. ; SAVEDRA, Ranylson Marcello Leal ; DIAS, K. S. ; RAMOS, RODRIGO ; SIQUEIRA, M. F. . Structural Dependence of Photochromism in MEH-PPV Solutions. Revista Processos Químicos, v. 18, p. 57-59, 2015.