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Development of an Atomic Level Model for BiFeO3 from First-Principles
(Taylor & Francis, 2014-05)
We develop a first-principles atomistic shell model for BiFeO3 to study its ferroelectric and structural properties at finite temperature. The parameters of the potential are adjusted to reproduce first-principles results ...
Lithium migration at low concentration in TiO2 polymorphs
(Elsevier B.V., 2015-11-15)
We report an atomistic simulation study at low concentration of lithium in scanning all the possible pathways for Li migration in TiO2 polymorphs. We are particularly interested in showing the effects of the structural ...
Carbon in copper and silver: diffusion and mechanical properties
(2001)
The effects of interstitial carbon on the diffusion and mechanical properties of copper and silver are studied theoretically. Semiempirical methodology, atomistic simulations, and first-principles density functional schemes ...
Elucidating the stability of bolaamphiphilic polypeptide nanosheets using atomistic molecular dynamics
(Royal Soc Chemistry, 2017)
Atomistic molecular dynamics was employed to characterize the stability of nanosheets formed by bolaamphiphilic polypeptides. Two different nanosheets (based on RFL4FR and EFL4FE peptide sequences) were simulated to quantify ...
Influence of capping on the atomistic arrangement in palladium nanoparticles at room temperature
(American Chemical Society, 2014)
Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
(Pergamon-Elsevier Science Ltd, 2015-06)
A first-principles based atomistic scheme is used to investigate the dielectric and piezoelectric properties of BiFeO3. The atomistic model fitted from first-principles calculations reproduces very well the structural and ...
Structured and Unstructured Binding of an Intrinsically Disordered Protein as Revealed by Atomistic Simulations
(American Chemical Society, 2016-06)
Intrinsically disordered proteins (IDPs) are a set of proteins that lack a definite secondary structure in solution. IDPs can acquire tertiary structure when bound to their partners; therefore, the recognition process must ...
Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
(Elsevier Science, 2009-10-01)
Using an atomistic shell model we study the temperature dependence of the ferroelectric properties of BaTiO3 under biaxial compressive strain applicable to growth on perovskites substrate. Molecular dynamics simulations ...