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Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution
We present a complete methodology to consistently estimate redox potentials strictly from first-principles, without any experimental input. The methodology is based on (i) ab initio molecular dynamics (MD) simulations, ...
Systematic Theoretical Study of Ethylene Adsorption on δ-MoC(001), TiC(001), and ZrC(001) Surfaces
A systematic study of ethylene adsorption over δ-MoC(001), TiC(001), and ZrC(001) surfaces was conducted by means of calculations based on periodic density functional theory. The structure and electronic properties of each ...
Assessment of sub-band division and energy computation techniques as fundamental stages for a neuro-feedback training system
The improvement of skills and cognitive abilities by means of neurofeedback training has been turned into an issue of interest in healthy population. These studies have shown a positive correlation between the neurofeedback ...