Navegando por Assunto Density Functional Theory (DFT)

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Jan-2020Computational design of synthetic receptors for drug detection: interaction between molecularly imprinted polymers and MDMA (3,4-methylenedioxymethamphetamine)Sales, Thais Aparecida; Ramalho, Teodorico de Castro
2023Exploring electronic, structural and dynamics parameters of phenylbenzothiazole complexes with Mn2+, Cu2+ and Zn2+ for designing new magnetic resonance imaging (MRI) probes: congruence between computation and spectroscopic dataRosa, Isael Aparecido; Gonçalves, Mateus A. ,; Krambrock, Klaus Wilhelm Heinrich; Santos, Marcelo Henrique dos; Braga, Letícia S.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
Mai-2009Gas-phase methane activation by the Ac+ -Pu ions: theoretical insights into the role of 5f electrons/orbitals in early actinide chemistryAlmeida, K. J. de; Duarte, H. A.
6-Mar-2020Hybrid material based on magnetic iron oxides and benzotiazol derivatives as magnetic resonance probeFerreira, Silviana Corrêa
Mai-2022Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probeAndolpho, Gustavo A.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
17-Dez-2019Investigação da assinatura Raman de monocamadas de γ−grafinos: uma abordagem por primeiros-princípiosGarcia, João Marcelo de Almeida
2019Structure and bonding in triorganotin chlorides: a perspective from energy decomposition analysisRocha, Marcus V. J.; Vilhena, Felipe S.; Signorelli, Matheus R. M.; Carneiro, José W. de M.; Ramalho, Teodorico C.; Costa, Luciano T.
Jan-2011Synthesis and evaluation of sesquiterpene lactone inhibitors of phospholipase A2 from Bothrops jararacussuAlvarenga, E. S. de; Silva, S. A.; Barosa, L. C. A.; Demuner, A. J.; Parreira, A. G.; Ribeiro, R. I. M. A.; Marcussi, S.; Ferreira, J. M. S.; Resende, R. R.; Granjeiro, P. A.; Silva, J. A.; Soares, A. M.; Marangoni, S.; Silva, S. L. da
2023A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporinSales, Thaís A.; Ferreira, Leonardo V. F.; Nogueira, Artur G.; Ramalho, Teodorico C.