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Theoretical study of thermochemical properties using composite methods adapted to ONIOM
(Sociedade Brasileira de Química, 2012)
Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
(Soc Brasileira Quimica, 2015-05-01)
In this study we examine the electronic and molecular structures of the [5(1) knot center dot center dot center dot(PF6)(10)](+) pentafoil knot system and report calculated interaction energies that result from halides (X ...
Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
(Soc Brasileira Quimica, 2015)
Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
(Soc Brasileira Quimica, 2015)
Theoretical calculations of the proton affinities of n-alkylaimines using the ONIOM method.
(Soc Brasileira QuimicaSao PauloBrasil, 2006)
Alkaline phosphatases: In silico study on the catalytic effect of conserved active site residues using human placental alkaline phosphatase (plap) as a model protein
(American Chemical Society, 2020-12)
The metalloenzymes from the alkaline phosphatase (AP) superfamily catalyze the hydrolysis and transphosphorylation of phosphate monoesters. The role of several amino acids highly conserved in the active site of this family ...
Estudo teórico de interações não covalentes entre complexos trinucleares de platina (II) e DNA
(Universidade Federal de Juiz de Fora (UFJF)BrasilICE – Instituto de Ciências ExatasPrograma de Pós-graduação em QuímicaUFJF, 2017)
Estudo da adsorção de tiofeno e propanotiol em zeólitas MY (M=H+, Na+, Ag+, Cu+ e Zn2+) com métodos híbridos de química computacional
(Universidade Federal de PernambucoUFPEBrasilPrograma de Pos Graduacao em Quimica, 2017)