The properties of catenated nitrogen molecules, molecules containing internal chains of
bonded nitrogen atoms, is of fundamental scientific interest in chemical structure and …

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

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

Personal wearable devices are considered important in advanced healthcare, military, and
sports applications. Among them, e-textiles are the best candidates because of their intrinsic …

Research on pyrolysis mechanisms has attracted significant attention as they can efficiently
assist in coal resource utilization. Although experimental techniques have significant …

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

To investigate the initial chemical events associated with high-temperature gas-phase
oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to …

The practical levels of density functional theory (DFT) for solids (LDA, PBE, PW91, B3LYP)
are well-known not to account adequately for the London dispersion (van der Waals …

Molecular simulation is a powerful computational tool for a broad range of applications
including the examination of materials properties and accelerating drug discovery. At the …

This critical review covers the application of computer simulations, including quantum
calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular …