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Data do documentoTítuloAutor(es)
Abr-2016Interactions fulvate-metal (Zn2+, Cu2+ and Fe2+): theoretical investigation of thermodynamic, structural and spectroscopic propertiesBertoli, Alexandre C.; Garcia, Jerusa S.; Trevisan, Marcello G.; Ramalho, Teodorico C.; Freitas, Matheus P.
2016Immobilization of soybean peroxidase on silica-coated magnetic particles: a magnetically recoverable biocatalyst for pollutant removalSilva, Maria C.; Torres, Juliana A.; Nogueira, Francisco G. E.; Tavares, Tássia S.; Corrêa, Angelita D.; Oliveira, Luiz C. A.; Ramalho, Teodorico C.
4-Out-2016Towards understanding the mechanism of action of antibacterial N-alkyl-3-hydroxypyridinium salts: Biological activities, molecular modeling and QSAR studiesDolezal, Rafael; Soukup, Ondrej; Malinak, David; Savedra, Ranylson M. L.; Marek, Jan; Dolezalova, Marie; Pasdiorova, Marketa; Salajkova, Sarka; Korabecny, Jan; Honegr, Jan; Ramalho, Teodorico C.; Kuca, Kamil
2016Combined experimental and theoretical study on the removal of pollutant compounds by peroxidases: affinity and reactivity toward a bioremediation catalystSilva, Maria Cristina; Torres, Juliana Arriel; Castro, Alexandre A.; Cunha, Elaine F. F. da; Oliveira, Luiz Carlos Alves de; Corrêa, Angelita Duarte; Ramalho, Teodorico C.
2016Periodic DFT study on the adsorption and catalytic desulfurization of thiophene over VC(001) and VN(001) via hydrogenation and direct pathwaysSouza, Eugenio Furtado de; Ramalho, Teodorico C.; Alencastro, Ricardo Bicca de
2016Flexibility in the molecular design of acetylcholinesterase reactivators: probing representative conformations by chemometric techniques and docking/QM calculationsLima, Willian E. A. de; Pereira, Ander F.; Castro, Alexandre A. de; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
2016Novas perspectivas sobre o papel dos orbitais moleculares de fronteira no estudo da reatividade química: uma revisãoPereira, Douglas Henrique; La Porta, Felipe A.; Santiago, Regis Tadeu; Garcia, Danielle R.; Ramalho, Teodorico C.
Mai-2016Insights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probesRocha, Eduardo P. da; Castro, Alexandre A.; Ramalho, Teodorico C.; Cunha, Elaine Fontes Ferreira da
Fev-2016Degradation of organic compounds in a fenton system based on chitosan/Fe0/Fe2O3 composites: a theoretical and experimental studyFerreira, Laís O.; Lemos, Ana C. C.; Nogueira, Francisco G. E.; Guimaraes, Iara R.; Guerreiro, Mario C.; Rocha, Marcus V. J.; Savedra, Ranylson M. L.; Hammer, Peter; Brito, Angela D. B.; Cunha, Elaine F. F. da; Silva, Joaquim P.; Ramalho, Teodorico C.
Mai-2016Oxidative dehydration reaction of glycerol into acrylic acid: a first-principles prediction of structural and thermodynamic parameters of a bifunctional catalystLacerda, Lívia Clara T.; Pires, Maíra dos Santos; Corrêa, Silviana; Oliveira, Luiz Carlos A.; Ramalho, Teodorico C.