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Coleção's Items (Ordenado por Data de depósito na Descendente ordem): 481 para 500 de 1222
Data do documentoTítuloAutor(es)
Jan-2015Theoretical and experimental investigation of complex structures citrate of zinc (II)Bertoli, Alexandre C.; Carvalho, Ruy; Freitas, Matheus P.; Ramalho, Teodorico C.; Mancini, Daiana T.; Oliveira, Maria C.; Varennes, Amarílis de; Dias, Ana
Fev-2015Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solutionBertoli, Alexandre C.; Carvalho, Ruy; Freitas, Matheus P.; Ramalho, Teodorico C.; Mancini, Daiana T.; Oliveira, Maria C.; Varennes, Amarílis de; Dias, Ana
2015Quantum chemical topological analysis of hydrogen bonding in HX... HX and CH3X... HX dimers (X = Br, Cl, F)Cormanich, Rodrigo A.; Santiago, Régis T.; La Porta, Felipe A.; Freitas, Matheus P.; Rittner, Roberto; Cunha, Elaine F. F. da; Andres, Juan; Longo, Elson; Ramalho, Teodorico C.
Mai-2015A molecular dynamics of cold neutral atoms captured by carbon nanotube under electric field and thermal effect as a selective atoms sensorSantos, Elson C.; Neto, Abel F. G.; Maneschy, Carlos E.; Chen, James; Ramalho, Teodorico C.; C. Neto, A. M. J.
Abr-2015Theoretical thermodynamics study of polyamidoamine deposited around a nanotube as motor controlled by light and under temperature effectSantos, Julio C. S.; Costa, J. F. S.; C. Neto, A. M. J.; Borges, R. S; Ramalho, Teodorico C; Chen, James; Machado, Nélio T.
2014Chemical warfare: perspectives on reactivating the enzyme acetylcholinesterase inhibited by organophosphatesGiacoppo, Juliana de O. S.; Lima, Willian E. A. de; Kuča, Kamil; Cunha, Elaine F. F. da; França, Tanos C. C.; Ramalho, Teodorico de C.
Set-2014Substituted corannulenes and sumanenes as fullerene receptors. A Dispersion-Corrected Density Functional Theory study.Josa, Daniela; Rodríguez-Otero, Jesús; Cabaleiro-Lago, Enrique M.; Santos, Lucas A.; Ramalho, Teodorico C.
2014Preventing the return of smallpox: molecular modeling studies on thymidylate kinase from Variola virusGuimarães, Ana Paula; Ramalho, Teodorico Castro; França, Tanos Celmar Costa
23-Jun-2014Ring-annelated corannulenes as fullerene receptors: a DFT-D studyJosa, Daniela; Santos, Lucas Azevedo dos; González-Veloso, Iván; Rodríguez-Otero, Jesús; Cabaleiro-Lago, Enrique M.; Ramalho, Teodorico de Castro
Ago-2014Dynamics, NMR parameters and hyperfine coupling constants of the Fe3O4(100)-water interface: implications for MRI probesGonçalves, Mateus A.; Peixoto, Fernando C.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
Ago-2014Single and double ionization of the camphor molecule excited around the C 1s edgeCastilho, R. B. de; Ramalho, T. C.; Nunez, C. V.; Coutinho, L. H.; Santos, A. C. F.; Pilling, S.; Lago, A. F.; Silva‐Moraes, M. O.; Souza, G. G. B. de
Abr-2014Adsorption and desulfurization reaction mechanism of thiophene and its hydrogenated derivatives over NbC(001) and NbN(001): an ab initio DFT studySouza, Eugenio Furtado de; Ramalho, Teodorico C.; Chagas, Carlos Alberto; Alencastro, Ricardo Bicca de
Mai-2014Structural, electronic and optical properties of Fe (III) complex with pyridine-2,6-dicarboxylic acid: a combined experimental and theoretical studyLa Porta, Felipe A.; Ramos, Paulize H.; Resende, Eliane C.de; Guerreiro, Mario C.; Giacoppo, Juliana O.S.; Ramalho, Teodorico C.; Sambrano, Julio R.; Andrés, Juan; Longo, Elson
Abr-2014Síntese e caracterização de um novo material adsorvente produzido a partir de resíduos de pneu para a remoção de contaminantes em solução aquosaLa Porta, F. A.; Giacoppo, J. O. S.; Ramalho, T. C.
Jan-2014Ionic desorption in PMMA-Fe3O4 hybrid materials induced by fast electrons: an experimental and theoretical investigationRocha, Marcus V. J.; Carvalho, Hudson W. P.; Lacerda, Lívia C. T.; Simões, Grazieli; Souza, Gerardo G. B. de; Ramalho, Teodorico C.
Jun-2014Flagella interacting with a carbon nanowire with the variation of time and initial temperatureSantos, Elson C.; Santos, Alessandro J. G.; G. Neto, Abel F.; C. Neto, Antonio M. J.; Borges, Rosivaldo S.; Ramalho, Teodorico C.
Jan-201499Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complexMancini, Daiana T.; Souza, Eugenio F.; Caetano, Melissa S.; Ramalho, Teodorico C.
2014Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methodsGonçalves, Arlan da Silva; França, Tanos Celmar Costa; Caetano, Melissa Soares Melissa Soares; Ramalho, Teodorico Castro
Dez-2013Employing conformational analysis in the molecular modeling of agrochemicals: insights on QSAR parameters of 2,4-DFreitas, Matheus Puggina de; Ramalho, Teodorico de Castro
Nov-2013A combined experimental and theoretical study on the formation of Crystalline Vanadium Nitride (VN) in low temperature through a fully solid-state synthesis routeSouza, Eugenio F. de; Chagas, Carlos A.; Ramalho, Teodorico C.; Silva, Victor Teixeira da; Aguiar, Daniel L. M.; Gil, Rosane San; Alencastro, Ricardo B. de
Coleção's Items (Ordenado por Data de depósito na Descendente ordem): 481 para 500 de 1222