Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, develo** and optimizing material properties. Methods based on the principles …

A detailed insight of key reactive events related to oxidation and pyrolysis of hydrocarbon
fuels further enhances our understanding of combustion chemistry. Though comprehensive …

The methodology development and applications of ReaxFF molecular dynamics (ReaxFF
MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic …

Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the pyrolysis process of complex carbonaceous materials. It can …

Abstract Several studies in Bioinformatics, Computational Biology and Systems Biology rely
on the definition of physico-chemical or mathematical models of biological systems at …

Combustion devices such as rocket engines, gas turbines and HCCI engines frequently
operate at a pressure higher than the critical pressure of the fuel or the oxidizer. This …

Sparse Matrix-Vector multiplication (SpMV) is an essential computational kernel in many
application scenarios. Tens of sparse matrix formats and implementations have been …

The reactive force field (ReaxFF) model bridges the gap between traditional classical
models and quantum mechanical (QM) models by incorporating dynamic bonding and …