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1.
J Phys Chem Lett ; 14(1): 183-189, 2023 Jan 12.
Artigo em Inglês | MEDLINE | ID: mdl-36580022

RESUMO

The interaction of small molecules with low-dimensional structures plays a major role in many important practical processes such as metal hydride formation, energy storage systems, and catalysis. In this work, we carried out first-principles density functional theory calculations of hydrogen and oxygen adsorption as well as their diffusion on subnanometer MoS nanowires. The nanowires are robust against adsorption of hydrogen. On the other hand, interaction with oxygen shows that the nanowires can oxidize with a small barrier (0.20 eV). In addition, our findings indicate that the interaction with hydrogen or oxygen does not modify the metallic character of the nanowire. The calculations also show that the singlet state is the most stable for 2O adsorbed on the MoS nanowire. Such results open the path for understanding the behavior of MoS nanowires under a realistic environment.


Assuntos
Nanofios , Nanofios/química , Adsorção , Hidrogênio/química , Oxigênio/química
2.
Stud Health Technol Inform ; 142: 174-6, 2009.
Artigo em Inglês | MEDLINE | ID: mdl-19377142

RESUMO

CyberMed is a free framework (GPL license) for the development of medical applications for simulation based on virtual reality. The framework allows to decrease development time and offers complete synchronization among several functionalities that can be selected by the programmer, as stereoscopic visualization, haptics and deformation, among others. An important feature of this framework is an online evaluation module that allows the classification of the user performance according to several simulation and interaction data. CyberMed can be used by programmers of any expertise level and offers high-level access for non-experts and low-level access for expert programmers. The low-level access allows the inclusion or extension of the framework functionalities.


Assuntos
Simulação por Computador , Educação Médica/métodos , Interface Usuário-Computador , Estudos de Avaliação como Assunto , Internet
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