Construction of high accuracy machine learning interatomic potential for surface/interface of nanomaterials—A review
The inherent discontinuity and unique dimensional attributes of nanomaterial surfaces and
interfaces bestow them with various exceptional properties. These properties, however, also …
interfaces bestow them with various exceptional properties. These properties, however, also …
Theory of anisotropic metal nanostructures
KA Fichthorn - Chemical Reviews, 2023 - ACS Publications
A significant challenge in the development of functional materials is understanding the
growth and transformations of anisotropic colloidal metal nanocrystals. Theory and …
growth and transformations of anisotropic colloidal metal nanocrystals. Theory and …
Minimum Free-Energy Shapes of Ag Nanocrystals: Vacuum vs Solution
T Yan, H Zhang, KA Fichthorn - ACS nano, 2023 - ACS Publications
We use two variants of replica-exchange molecular dynamics (MD) simulations, parallel
tempering MD and partial replica exchange MD, to probe the minimum free-energy shapes …
tempering MD and partial replica exchange MD, to probe the minimum free-energy shapes …
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials
The discovery of multicomponent inorganic compounds can provide direct solutions to
scientific and engineering challenges, yet the vast uncharted material space dwarfs …
scientific and engineering challenges, yet the vast uncharted material space dwarfs …
Data-driven simulation and characterisation of gold nanoparticle melting
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone
towards their application in technological devices, require fast and accurate force fields, in …
towards their application in technological devices, require fast and accurate force fields, in …
Shapes and shape transformations of solution-phase metal particles in the sub-nanometer to nanometer size range: Progress and challenges
KA Fichthorn, T Yan - The Journal of Physical Chemistry C, 2021 - ACS Publications
Metal nanocrystals figure prominently in many current technologies, and they will play an
important role in enabling a host of future applications. Since many of the beneficial …
important role in enabling a host of future applications. Since many of the beneficial …
Size and temperature dependent shapes of copper nanocrystals using parallel tempering molecular dynamics
We performed parallel-tempering molecular dynamics simulations to predict the temperature-
and size-dependent equilibrium shapes of a series of Cu nanocrystals in the 100-to 200 …
and size-dependent equilibrium shapes of a series of Cu nanocrystals in the 100-to 200 …
Revisiting the stable structures of gold clusters: Au n (n= 16–25) by artificial neural network potential
Y Guo, X Wu, J Fu - Journal of Physics D: Applied Physics, 2023 - iopscience.iop.org
Identifying the stable structures of gold (Au) clusters is a huge challenge in cluster science.
In this work, we have searched the ground-state structures of neutral Au n (n= 16–25) …
In this work, we have searched the ground-state structures of neutral Au n (n= 16–25) …