Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: the INTERFACE force field
The complexity of the molecular recognition and assembly of biotic–abiotic interfaces on a
scale of 1 to 1000 nm can be understood more effectively using simulation tools along with …
scale of 1 to 1000 nm can be understood more effectively using simulation tools along with …
Metal ion modeling using classical mechanics
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
Reactive potentials for advanced atomistic simulations
This article reviews recent advances in the development of reactive empirical force fields or
potentials. In particular, we compare two widely used reactive potentials with variable …
potentials. In particular, we compare two widely used reactive potentials with variable …
Multi-scale computational study of high-temperature corrosion and the design of corrosion-resistant alloys
Corrosion is a serious problem, which reduces the efficiency and lifespan of various
technologies, such as thermal power plants, aviation, nuclear reactors, etc. It starts from the …
technologies, such as thermal power plants, aviation, nuclear reactors, etc. It starts from the …
Development, applications and challenges of ReaxFF reactive force field in molecular simulations
As an advanced and new technology in molecular simulation fields, ReaxFF reactive force
field has been developed and widely applied during the last two decades. ReaxFF bridges …
field has been developed and widely applied during the last two decades. ReaxFF bridges …
Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force …
A ReaxFF reactive force field was developed for the nickel–oxygen system. The quantum
mechanical (QM) data used to derive the force field parameters included the equations of …
mechanical (QM) data used to derive the force field parameters included the equations of …
Chemical Raman enhancement of organic adsorbates on metal surfaces
Using first-principles theory and experiments, chemical contributions to surface-enhanced
Raman spectroscopy for a well-studied organic molecule, benzene thiol, chemisorbed on …
Raman spectroscopy for a well-studied organic molecule, benzene thiol, chemisorbed on …
Neural network and ReaxFF comparison for Au properties
We have studied how ReaxFF and Behler–Parrinello neural network (BPNN) atomistic
potentials should be trained to be accurate and tractable across multiple structural regimes …
potentials should be trained to be accurate and tractable across multiple structural regimes …
Influence of the shape of nanostructured metal surfaces on adsorption of single peptide molecules in aqueous solution
J Feng, JM Slocik, M Sarikaya, RR Naik, BL Farmer… - Small, 2012 - Wiley Online Library
Self‐assembly and function of biologically modified metal nanostructures depend on surface‐
selective adsorption; however, the influence of the shape of metal surfaces on peptide …
selective adsorption; however, the influence of the shape of metal surfaces on peptide …
Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation
ReaxFF force field parameters describing Pt–Pt and Pt–O interactions have been developed
and tested. The Pt–Pt parameters are shown to accurately account for the chemical nature …
and tested. The Pt–Pt parameters are shown to accurately account for the chemical nature …