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170 积分 2023-06-30 加入
ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
1个月前
已完结
Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
1个月前
已完结
Reactive force field (ReaxFF) molecular dynamics investigation of bituminous coal combustion under oxygen-deficient conditions
1个月前
已完结
ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion
1个月前
已完结
Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics
1个月前
已完结
ReaxFF: A Reactive Force Field for Hydrocarbons
1个月前
已完结
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
1个月前
已完结
The Role of Ion-Polaron Electrostatic Attraction on Zn2+ Migration in α-V2O5 for Zinc Ion Battery: Insights from First-Principles Calculations
1个月前
已完结
Stress degradation mechanism of coal macromolecular structure: Insights from molecular dynamics simulation and quantum chemistry calculations
2个月前
已完结
Macromolecular structural response of Wender coal under tensile stress via molecular dynamics
2个月前
已完结
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