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/content/aip/journal/jcp/132/12/10.1063/1.3374812
2010-03-26
2016-12-11

Abstract

The effects of temperature and pressure upon structural, dynamical, and electronic properties of liquid were systematically investigated via first principles molecular dynamics and in situx-ray diffraction in the chosen isochore and isotherm (300–900 K) conditions. Our study suggests that the crossover occurs between H-bonded and simple-liquidlike liquids by raising temperature in molecular liquid phase.

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