Molecular Dynamics, Embedded Atom Force Field, Nano crystalline aluminum, Yield Strength, Strain Rate
Natural gas, Molecular dynamics, Supercritical fluid, Methane, Hydrocarbons, Pre-Salt Mixtures
p-nitroaniline, Electronic absorption spectra, Hammett's substituent theory, ADC(2) ab initio wave function, Intramolecular charge transfer (ICT)
nitrogen heterocycles, substituent effects, Energetic Materials, DFT, detonation properties
Novichok, A-242, fragmentation pathways, mass spectrometry, molecular dynamics
natural gas, Molecular dynamics, Transport properties, Pre-salt layer, Force fields
Consistent and systematic data sets from different experiments, National Institute of Standards and Technology, Methane, Adaptative boosting, Support Vector Regression, Extra Trees
Molecular dynamics simulations, Fugacity coefficient, Compressibility factor, Cubic equations of state, CO₂-hydrocarbon mixtures
