Hydrostatic Pressure-Induced Spectral Variation of Reichardt’s Dye: A Polarity/Pressure Dual Indicator
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These data contains:<br>1) Ground state optimisation: GS-optimisation.out2) Single point calculation at the ground state geometry: Absorption-SP.out3) ab initio molecular dynamics input: AIMD.inp4) ab initio molecular dynamics output: AIMD.out5) ab initio molecular dynamics trajectory AIMD.xyz6) Single points for the optimal tuning scheme: ???-?.out7) Single points for each of the 30 snapshots: 1 to 30.out
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Newcastle University创建时间：
2019-12-11
