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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 517
Issue DateTitleAuthor(s)
2017Organophosphorus degrading enzymes: molecular basis and perspectives for enzymatic bioremediation of agrochemicalsCastro, Alexandre Alves de; Prandi, Ingrid Guarnetti; Kuca, Kamil; Ramalho, Teodorico Castro
2017Reductive amination of levulinic acid to different pyrrolidones on Ir/SiO2-SO3H: elucidation of reaction mechanismMartínez, José J.; Silva, Leonardo; Rojas, Hugo A.; Romanelli, Gustavo P.; Santos, Lucas A.; Ramalho, Teodorico C.; Brijaldo, María H.; Passos, Fabio B.
2017Promising technologies for remediation of warfare nerve agents and pesticides: biodegradation and non-biological applicationsRamalho, Teodorico C.; Castro, Alexandre A. de
2017QSPR Models of β-dihydroagarofuran derivatives: exploring lead compounds for pesticidesCunha, Elaine Fontes Ferreira da; Silva, Daniela Rodrigues; Santos-Garcia, Letícia; Assis, Letícia Cristina; Assis, Tamiris Maria de; Gajo, Giovanna Cardoso; Ramalho, Teodorico Castro
2017The value of NMR parameters and DFT calculations for quantum information processing utilizing phosphorus heterocyclesLino, Jéssica B. R.; Rocha, Eduardo P.; Ramalho, Teodorico C.
2017Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processesCastro, Alexandre A. de; Assis, Letícia C.; Silva, Daniela R.; Corrêa, Silviana; Assis, Tamiris M.; Gajo, Giovanna C.; Soares, Flávia V.; Ramalho, Teodorico C.
2017Toward the classical description of halogen bonds: a quantum based generalized empirical potential for Fluorine, Chlorine, and BromineSantos, Lucas A.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
-Experimental and theoretical study on the reactivity of maghemite doped with Cu2+ in oxidation reactions: structural and thermodynamic properties towards a Fenton catalystPires, Maíra dos Santos; Nogueira, Francisco G. E.; Torres, Juliana A.; Lacerda, Lívia C. T.; Corrêa, Silviana; Pereira, Márcio C.; Ramalho, Teodorico C.
Jan-2017Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutantsMota, Estella G. da; Duarte, Mariene H.; Barigye, Stephen J.; Ramalho, Teodorico C.; Freitas, Matheus P.
Feb-2017Asymmetric identity SN2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centersRocha, Marcus V. J.; Smits, Nicole W. G.; Wolters, Lando P.; Cózar, Abelde; Guerra, Célia Fonseca; Ramalho, Teodorico C.; Bickelhaupt, F. Matthias
2017Mechanistic studies of new oximes reactivators of human butiryl cholinesterase inhibited by cyclosarin and sarinLima, Willian E. Amaral de; Francisco, Ander; Cunha, Elaine F.F. da; Radic, Zoran; Taylor, Palmer; França, Tanos C.C.; Ramalho, Teodorico C.
2016Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from yersinia pestisBastos, Leonardo da Costa; Souza, Felipe Rodrigues de; Guimarães, Ana Paula; Sirouspour, Mehdi; Guizado, Teobaldo Ricardo Cuya; Forgione, Pat; Ramalho, Teodorico Castro; França, Tanos Celmar Costa
5-Oct-2016Predicting Pt‐195 NMR chemical shift using new relativistic all‐electron basis setPaschoal, D.; Guerra, C. Fonseca; Oliveira, M. A. L. de; Ramalho, T. C.; Santos, H. F. dos
4-Oct-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
May-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.
2016Clinical aspects of the poisoning by the pesticide endosulfanPatočka, Jiří; Wu, Qinghua; França, Tanos C. C.; Ramalho, Teodorico C.; Pita, Rene; Kuča, Kamil
2016Computational enzymology and organophosphorus degrading enzymes: promising approaches toward remediation technologies of warfare agents and pesticidesRamalho, Teodorico C.; Castro, Alexandre A. de; Silva, Daniela R.; Silva, Maria Cristina; Franca, Tanos C. C.; Bennion, Brian J.; Kuca, Kamil
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
2016Current approaches against Alzheimer's disease in clinical trialsKuca, Kamil; Soukup, Ondrej; Maresova, Petra; Korabecny, Jan; Nepovimova, Eugenie; Klimova, Blanka; Honegr, Jan; Ramalho, Teodorico C.; França, Tanos C. C.
Mar-2016The natural flavone fukugetin as a mixed-type inhibitor for human tissue kallikreinsSantos, Jorge A. N.; Kondo, Márcia Y.; Freitas, Renato F.; Santos, Marcelo H. dos; Ramalho, Teodorico C.; Assis, Diego M.; Juliano, Luiz; Juliano, Maria A.; Puzer, Luciano
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 517