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Now showing items 31-35 of 35
Uso da modelagem molecular na solução de problemas em química
(Universidade Federal de São Carlos, 2014-08-29)
The studies presented herein show the use of molecular modelling coupled to spectroscopic data to tackle four different problems in organic chemistry. In the first study, the sulfonylation of the primary hydroxyl group of ...
Materiais híbridos obtidos pela adsorção de nanopartículas metálicas sobre fungos micelares pelo efeito biotemplate
(Universidade Federal de São Carlos, 2014-02-18)
The use of bio-design concepts is a promising strategy for obtaining materials with properties of great scientific and technological interest. There are numerous examples of materials obtained by employing concepts of ...
Síntese e propriedades fotocatalíticas de heteroestruturas TiO2/SnO2
(Universidade Federal de São Carlos, 2014-03-14)
Heterostructures, systems containing two dissimilar semiconductors in direct contact, has been applied in heterogeneous photocatalysis due to their electronic properties. This work aimed at studying heterostructures ...
Estudo da ruptura dielétrica durante a anodização de zircônio e o seu efeito sobre o processo de dopagem anódica de ZrO2
(Universidade Federal de São Carlos, 2012-05-09)
In this work the fundamental aspects of electrolytic breakdown in ZrO2 films were investigated. The electrolytic breakdown is a type of dielectric breakdown that occurs during galvanostatic growth of anodic oxides. To ...
Termodinâmica de líquidos iônicos via simulação computacional.
(Universidade Federal de São Carlos, 2006-10-04)
In this work classical molecular dynamics was used to study the
pure ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate,
[BMIM]+[BF4]-, and some solutions based in it. The OPLS-AA force field and
CHelpG derived ...