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- DFT[remove]1
- DFT-MD[remove]1
- VASP1
- density functional theory1
- energy minimization[remove]1
- fracking1
- hydraulic fracturing1
- illite1
- interaction energy1
- interfacial energy1
- interfacial tension1
- marcellus shale1
- molecular dynamics1
- molecular modeling[remove]1
- scCO2[remove]1
- supercritical CO21