Computational Studies on Functionalized ZnO Surfaces and Nanostructures

In this work, we have used computer simulations to investigate the effect of organic functionalization on ZnO surfaces and nanostructures. Density Functional Theory has been employed to study the interactions of ZnO surfaces with different organic groups, identifying stabilization mechanisms involved in each case and the most promising anchoring groups for ZnO functionalization. Additionally, a semi-empirical model for ZnO large scale simulations has been developed and validated by comparison against DFT calculations. The was successful in simulating Zn-containing bulk solids and molecular complexes, ZnO surfaces and nanostructures, and the adsorption of organic acids on (1010)-ZnO surfaces. We have also employed this model to characterize native defects in ZnO nanowires. Finally, we have demonstrated that the interaction of surface oxygen vacancies with organic acids may explain the suppression of photoluminescence anomalies observed for polymer coated ZnO nanowires

On the first law of termodynamics

Entropy is a concept that has long stimulated human curiosity, resulting in an huge intelectual production. The same has not occurred for the first law of thermodynamics, perhaps because of its apparent obviousness. In this article the first law presentation, as displayed in most traditional physical chemistry textbooks, is criticized. An alternative view is suggested, in accordance with temporal thermodynamics. The time derivative local form of the second law is used to stress the entropy concept implications on the notion of internal energy.56356

Computer-Simulation von funktionalisierten ZnO Oberflächen und Nanostrukturen

In this work, we have used computer simulations to investigate the effect of organic functionalization on ZnO surfaces and nanostructures. Density Functional Theory has been employed to study the interactions of ZnO surfaces with different organic groups, identifying stabilization mechanisms involved in each case and the most promising anchoring groups for ZnO functionalization. Additionally, a semi-empirical model for ZnO large scale simulations has been developed and validated by comparison against DFT calculations. The was successful in simulating Zn-containing bulk solids and molecular complexes, ZnO surfaces and nanostructures, and the adsorption of organic acids on (1010)-ZnO surfaces. We have also employed this model to characterize native defects in ZnO nanowires. Finally, we have demonstrated that the interaction of surface oxygen vacancies with organic acids may explain the suppression of photoluminescence anomalies observed for polymer coated ZnO nanowires

Estudos computacionais de interfaces liquido/liquido

Orientador: Munir Salomão SkafDissertação (mestrado) - Universidade Estadual de Campinas, Instituto de QuimicaMestrad

Outcomes in Newly Diagnosed Atrial Fibrillation and History of Acute Coronary Syndromes: Insights from GARFIELD-AF

BACKGROUND: Many patients with atrial fibrillation have concomitant coronary artery disease with or without acute coronary syndromes and are in need of additional antithrombotic therapy. There are few data on the long-term clinical outcome of atrial fibrillation patients with a history of acute coronary syndrome. This is a 2-year study of atrial fibrillation patients with or without a history of acute coronary syndromes

Guidelines for the use and interpretation of assays for monitoring autophagy (4th edition)

In 2008, we published the first set of guidelines for standardizing research in autophagy. Since then, this topic has received increasing attention, and many scientists have entered the field. Our knowledge base and relevant new technologies have also been expanding. Thus, it is important to formulate on a regular basis updated guidelines for monitoring autophagy in different organisms. Despite numerous reviews, there continues to be confusion regarding acceptable methods to evaluate autophagy, especially in multicellular eukaryotes. Here, we present a set of guidelines for investigators to select and interpret methods to examine autophagy and related processes, and for reviewers to provide realistic and reasonable critiques of reports that are focused on these processes. These guidelines are not meant to be a dogmatic set of rules, because the appropriateness of any assay largely depends on the question being asked and the system being used. Moreover, no individual assay is perfect for every situation, calling for the use of multiple techniques to properly monitor autophagy in each experimental setting. Finally, several core components of the autophagy machinery have been implicated in distinct autophagic processes (canonical and noncanonical autophagy), implying that genetic approaches to block autophagy should rely on targeting two or more autophagy-related genes that ideally participate in distinct steps of the pathway. Along similar lines, because multiple proteins involved in autophagy also regulate other cellular pathways including apoptosis, not all of them can be used as a specific marker for bona fide autophagic responses. Here, we critically discuss current methods of assessing autophagy and the information they can, or cannot, provide. Our ultimate goal is to encourage intellectual and technical innovation in the field