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Coalescence of nanoclusters analyzed by well-tempered metadynamics. Comparison with straightforward molecular dynamics
(American Chemical Society, 2017-08-28)
The coalescence process of two nanoparticles to yield a core-shell structure is analyzed by a well-tempered metadynamics procedure. This methodology has been shown to be useful in understanding the present phenomenon in ...
Thermodynamics of nanoparticle coalescence at different temperatures via well-tempered metadynamics
(American Chemical Society, 2020-10)
The coalescence of two nanoparticles is a fundamental process that plays a dominant role in the formation of new nanoparticles. It constitutes a direct way to synthesize bimetallic nanoparticles with the continuous growth ...
Molecular dynamics of coalescence and collisions of silver nanoparticles
(Springer Netherlands & Kluwer Academic Publishers, 2014)
The role of ad-atoms in the coalescence of alkanethiol-passivated gold nanoparticles
(Elsevier, 2013-01)
In the present work we show how the role of ad-atoms and surface imperfections play a key role during the coalescence of thiol-passivated Au nanoparticles (NPs) below 4 nm in diameter. Using spherical aberration corrected ...
Coalescence and collisions of gold nanoparticles
(Molecular Diversity Preservation International, 2011)
Unveiling the mechanism of core–shell formation by counting therelative occurrence of microstates
(Elsevier Science, 2014-01)
A procedure usually applied to construct free energy surfaces for a system at equilibrium is found here useful for obtain information on a non-equilibrium process. The joint probability of observing collective variables ...
Computational Modeling For The Ag Nanoparticle Coalescence Process: A Case Of Surface Plasmon Resonance
(Amer Chemical SocWashington, 2017)
ESIPT and FRET probes for monitoring nanoparticle polymer coating stability
(Royal Society of Chemistry, 2017-07)
Coating strategies of inorganic nanoparticles (NPs) can provide properties unavailable to the NP core alone, such as targeting, specific sensing, and increased biocompatibility. Non-covalent amphiphilic NP capping polymers ...
Time recovery for a complex process using accelerated dynamics
(American Chemical Society, 2015-02-24)
The hyperdynamics method (HD) developed by Voter (J. Chem. Phys. 1996, 106, 4665) sets the theoretical basis to construct an accelerated simulation scheme that holds the time scale information. Since HD is based on transition ...