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Interactions in blends of dendronized polymeric nanocomposites with some common drugs
(John Wiley and Sons Inc., 2015)
Graph Theory and simple Hueckel Theory applied to benzene
(2012-11-26)
We compare the results of application of graph theory and of simple Hueckel theory in its traditional form to benzene, as an instance of a conjugated molecular system. The ...
Molecular modeling of responsive polymer films
(John Wiley & Sons Inc, 2010-08)
Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory
(DMPIGrupo de Física Atómica y MolecularBasilea, Suiza, 2022)
Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product
(Springer Verlag, 2014)
Molecular interactions from the density functional theory for chemical reactivity: the interaction energy between two-reagents
(Frontiers Media, 2022)
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair ...
The spin dynamics of molecular magnets beyond Kubo's linear response theory
(Sociedade Brasileira de Física, 2009)